USER MOD reduce.3.24.130724 H: found=0, std=0, add=137, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 140 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 11 CYS SG : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 173:sc= 0.016 (180deg=0.0119) USER MOD Single : A 19 GLN : amide:sc= -0.0155 K(o=-0.015,f=-1.6!) USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ -122:sc= 0.0101 (180deg=-0.07) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 11 -5.641 -8.097 0.381 1.00 0.00 N ATOM 2 CA CYS A 11 -4.840 -6.890 0.676 1.00 0.00 C ATOM 3 C CYS A 11 -3.741 -7.234 1.715 1.00 0.00 C ATOM 4 O CYS A 11 -4.053 -7.630 2.844 1.00 0.00 O ATOM 5 CB CYS A 11 -5.757 -5.749 1.163 1.00 0.00 C ATOM 6 SG CYS A 11 -6.916 -5.235 -0.151 1.00 0.00 S ATOM 0 HA CYS A 11 -4.346 -6.545 -0.232 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -6.317 -6.076 2.039 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.151 -4.897 1.472 1.00 0.00 H new ATOM 0 HG CYS A 11 -7.675 -4.276 0.290 1.00 0.00 H new ATOM 14 N ARG A 12 -2.456 -7.101 1.316 1.00 0.00 N ATOM 15 CA ARG A 12 -1.304 -7.560 2.138 1.00 0.00 C ATOM 16 C ARG A 12 -0.067 -6.615 2.196 1.00 0.00 C ATOM 17 O ARG A 12 -0.183 -5.429 2.507 1.00 0.00 O ATOM 18 CB ARG A 12 -1.093 -9.125 2.084 1.00 0.00 C ATOM 19 CG ARG A 12 -0.988 -9.848 0.715 1.00 0.00 C ATOM 20 CD ARG A 12 0.320 -9.619 -0.063 1.00 0.00 C ATOM 21 NE ARG A 12 0.340 -10.375 -1.340 1.00 0.00 N ATOM 22 CZ ARG A 12 1.400 -10.433 -2.172 1.00 0.00 C ATOM 23 NH1 ARG A 12 2.570 -9.845 -1.927 1.00 0.00 N ATOM 24 NH2 ARG A 12 1.273 -11.115 -3.294 1.00 0.00 N ATOM 0 H ARG A 12 -2.186 -6.679 0.428 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.594 -7.417 3.179 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -0.182 -9.348 2.639 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -1.919 -9.582 2.629 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -1.108 -10.919 0.880 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -1.822 -9.527 0.090 1.00 0.00 H new ATOM 0 HD2 ARG A 12 0.440 -8.555 -0.268 1.00 0.00 H new ATOM 0 HD3 ARG A 12 1.167 -9.922 0.552 1.00 0.00 H new ATOM 0 HE ARG A 12 -0.503 -10.884 -1.606 1.00 0.00 H new ATOM 0 HH11 ARG A 12 2.703 -9.312 -1.067 1.00 0.00 H new ATOM 0 HH12 ARG A 12 3.333 -9.928 -2.599 1.00 0.00 H new ATOM 0 HH21 ARG A 12 0.391 -11.580 -3.511 1.00 0.00 H new ATOM 0 HH22 ARG A 12 2.056 -11.178 -3.944 1.00 0.00 H new ATOM 38 N ALA A 13 1.107 -7.194 1.967 1.00 0.00 N ATOM 39 CA ALA A 13 2.431 -6.581 2.174 1.00 0.00 C ATOM 40 C ALA A 13 2.928 -5.413 1.274 1.00 0.00 C ATOM 41 O ALA A 13 3.112 -4.286 1.753 1.00 0.00 O ATOM 42 CB ALA A 13 3.284 -7.851 1.936 1.00 0.00 C ATOM 0 H ALA A 13 1.173 -8.149 1.615 1.00 0.00 H new ATOM 0 HA ALA A 13 2.462 -6.051 3.126 1.00 0.00 H new ATOM 0 HB1 ALA A 13 4.340 -7.606 2.047 1.00 0.00 H new ATOM 0 HB2 ALA A 13 3.010 -8.615 2.664 1.00 0.00 H new ATOM 0 HB3 ALA A 13 3.103 -8.228 0.929 1.00 0.00 H new ATOM 48 N LEU A 14 3.070 -5.676 -0.038 1.00 0.00 N ATOM 49 CA LEU A 14 3.313 -4.628 -1.055 1.00 0.00 C ATOM 50 C LEU A 14 2.071 -3.742 -1.324 1.00 0.00 C ATOM 51 O LEU A 14 2.241 -2.578 -1.665 1.00 0.00 O ATOM 52 CB LEU A 14 4.036 -5.193 -2.303 1.00 0.00 C ATOM 53 CG LEU A 14 3.241 -5.304 -3.635 1.00 0.00 C ATOM 54 CD1 LEU A 14 4.158 -5.075 -4.837 1.00 0.00 C ATOM 55 CD2 LEU A 14 2.457 -6.619 -3.670 1.00 0.00 C ATOM 0 H LEU A 14 3.020 -6.618 -0.426 1.00 0.00 H new ATOM 0 HA LEU A 14 4.024 -3.915 -0.638 1.00 0.00 H new ATOM 0 HB2 LEU A 14 4.910 -4.570 -2.490 1.00 0.00 H new ATOM 0 HB3 LEU A 14 4.402 -6.188 -2.052 1.00 0.00 H new ATOM 0 HG LEU A 14 2.496 -4.511 -3.694 1.00 0.00 H new ATOM 0 HD11 LEU A 14 3.579 -5.158 -5.757 1.00 0.00 H new ATOM 0 HD12 LEU A 14 4.599 -4.080 -4.774 1.00 0.00 H new ATOM 0 HD13 LEU A 14 4.950 -5.824 -4.838 1.00 0.00 H new ATOM 0 HD21 LEU A 14 1.903 -6.688 -4.606 1.00 0.00 H new ATOM 0 HD22 LEU A 14 3.149 -7.458 -3.595 1.00 0.00 H new ATOM 0 HD23 LEU A 14 1.759 -6.649 -2.833 1.00 0.00 H new ATOM 67 N ILE A 15 0.848 -4.306 -1.204 1.00 0.00 N ATOM 68 CA ILE A 15 -0.411 -3.539 -1.071 1.00 0.00 C ATOM 69 C ILE A 15 -0.301 -2.421 0.028 1.00 0.00 C ATOM 70 O ILE A 15 -0.643 -1.285 -0.260 1.00 0.00 O ATOM 71 CB ILE A 15 -1.610 -4.528 -0.871 1.00 0.00 C ATOM 72 CG1 ILE A 15 -1.794 -5.530 -2.069 1.00 0.00 C ATOM 73 CG2 ILE A 15 -2.940 -3.744 -0.653 1.00 0.00 C ATOM 74 CD1 ILE A 15 -1.090 -6.886 -1.897 1.00 0.00 C ATOM 0 H ILE A 15 0.706 -5.316 -1.197 1.00 0.00 H new ATOM 0 HA ILE A 15 -0.605 -2.991 -1.993 1.00 0.00 H new ATOM 0 HB ILE A 15 -1.368 -5.115 0.015 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -2.860 -5.707 -2.214 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -1.422 -5.058 -2.978 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -3.760 -4.449 -0.516 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -2.851 -3.115 0.233 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -3.141 -3.119 -1.523 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -1.276 -7.506 -2.774 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -0.017 -6.728 -1.785 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -1.477 -7.387 -1.010 1.00 0.00 H new ATOM 86 N LYS A 16 0.205 -2.705 1.234 1.00 0.00 N ATOM 87 CA LYS A 16 0.483 -1.666 2.265 1.00 0.00 C ATOM 88 C LYS A 16 1.695 -0.727 1.974 1.00 0.00 C ATOM 89 O LYS A 16 1.624 0.431 2.379 1.00 0.00 O ATOM 90 CB LYS A 16 0.364 -2.307 3.670 1.00 0.00 C ATOM 91 CG LYS A 16 -1.090 -2.501 4.213 1.00 0.00 C ATOM 92 CD LYS A 16 -2.269 -2.675 3.198 1.00 0.00 C ATOM 93 CE LYS A 16 -3.628 -3.033 3.832 1.00 0.00 C ATOM 94 NZ LYS A 16 -4.209 -1.929 4.621 1.00 0.00 N ATOM 0 H LYS A 16 0.436 -3.652 1.533 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.290 -0.899 2.222 1.00 0.00 H new ATOM 0 HB2 LYS A 16 0.855 -3.280 3.647 1.00 0.00 H new ATOM 0 HB3 LYS A 16 0.916 -1.688 4.378 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -1.084 -3.377 4.861 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.323 -1.641 4.841 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.381 -1.750 2.633 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.002 -3.454 2.484 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -4.326 -3.315 3.044 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -3.504 -3.905 4.475 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -5.171 -2.186 4.922 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -3.619 -1.754 5.459 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -4.247 -1.068 4.038 1.00 0.00 H new ATOM 108 N ARG A 17 2.768 -1.160 1.272 1.00 0.00 N ATOM 109 CA ARG A 17 3.748 -0.217 0.634 1.00 0.00 C ATOM 110 C ARG A 17 3.142 0.755 -0.467 1.00 0.00 C ATOM 111 O ARG A 17 3.269 1.982 -0.356 1.00 0.00 O ATOM 112 CB ARG A 17 4.935 -1.046 0.066 1.00 0.00 C ATOM 113 CG ARG A 17 6.311 -0.358 0.121 1.00 0.00 C ATOM 114 CD ARG A 17 6.996 -0.640 1.462 1.00 0.00 C ATOM 115 NE ARG A 17 8.282 0.092 1.586 1.00 0.00 N ATOM 116 CZ ARG A 17 9.075 0.056 2.676 1.00 0.00 C ATOM 117 NH1 ARG A 17 8.800 -0.646 3.774 1.00 0.00 N ATOM 118 NH2 ARG A 17 10.192 0.759 2.654 1.00 0.00 N ATOM 0 H ARG A 17 2.986 -2.146 1.127 1.00 0.00 H new ATOM 0 HA ARG A 17 4.083 0.462 1.418 1.00 0.00 H new ATOM 0 HB2 ARG A 17 4.996 -1.985 0.616 1.00 0.00 H new ATOM 0 HB3 ARG A 17 4.716 -1.298 -0.972 1.00 0.00 H new ATOM 0 HG2 ARG A 17 6.937 -0.716 -0.697 1.00 0.00 H new ATOM 0 HG3 ARG A 17 6.193 0.717 -0.015 1.00 0.00 H new ATOM 0 HD2 ARG A 17 6.333 -0.351 2.277 1.00 0.00 H new ATOM 0 HD3 ARG A 17 7.176 -1.711 1.561 1.00 0.00 H new ATOM 0 HE ARG A 17 8.585 0.659 0.795 1.00 0.00 H new ATOM 0 HH11 ARG A 17 7.945 -1.200 3.824 1.00 0.00 H new ATOM 0 HH12 ARG A 17 9.444 -0.629 4.565 1.00 0.00 H new ATOM 0 HH21 ARG A 17 10.433 1.308 1.829 1.00 0.00 H new ATOM 0 HH22 ARG A 17 10.814 0.753 3.462 1.00 0.00 H new ATOM 132 N ILE A 18 2.447 0.222 -1.506 1.00 0.00 N ATOM 133 CA ILE A 18 1.630 1.048 -2.459 1.00 0.00 C ATOM 134 C ILE A 18 0.576 1.955 -1.745 1.00 0.00 C ATOM 135 O ILE A 18 0.538 3.130 -2.081 1.00 0.00 O ATOM 136 CB ILE A 18 1.056 0.283 -3.716 1.00 0.00 C ATOM 137 CG1 ILE A 18 -0.003 -0.806 -3.405 1.00 0.00 C ATOM 138 CG2 ILE A 18 2.194 -0.302 -4.591 1.00 0.00 C ATOM 139 CD1 ILE A 18 -1.486 -0.366 -3.282 1.00 0.00 C ATOM 0 H ILE A 18 2.431 -0.777 -1.712 1.00 0.00 H new ATOM 0 HA ILE A 18 2.365 1.723 -2.898 1.00 0.00 H new ATOM 0 HB ILE A 18 0.521 1.052 -4.274 1.00 0.00 H new ATOM 0 HG12 ILE A 18 0.057 -1.563 -4.187 1.00 0.00 H new ATOM 0 HG13 ILE A 18 0.280 -1.290 -2.470 1.00 0.00 H new ATOM 0 HG21 ILE A 18 1.764 -0.822 -5.447 1.00 0.00 H new ATOM 0 HG22 ILE A 18 2.835 0.506 -4.942 1.00 0.00 H new ATOM 0 HG23 ILE A 18 2.784 -1.003 -4.000 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -2.106 -1.235 -3.063 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -1.584 0.362 -2.477 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -1.811 0.085 -4.220 1.00 0.00 H new ATOM 151 N GLN A 19 -0.208 1.479 -0.748 1.00 0.00 N ATOM 152 CA GLN A 19 -1.165 2.337 0.025 1.00 0.00 C ATOM 153 C GLN A 19 -0.491 3.371 0.981 1.00 0.00 C ATOM 154 O GLN A 19 -0.974 4.496 1.116 1.00 0.00 O ATOM 155 CB GLN A 19 -2.260 1.541 0.792 1.00 0.00 C ATOM 156 CG GLN A 19 -3.180 0.689 -0.106 1.00 0.00 C ATOM 157 CD GLN A 19 -4.407 0.081 0.587 1.00 0.00 C ATOM 158 OE1 GLN A 19 -4.336 -0.965 1.229 1.00 0.00 O ATOM 159 NE2 GLN A 19 -5.564 0.708 0.454 1.00 0.00 N ATOM 0 H GLN A 19 -0.203 0.503 -0.452 1.00 0.00 H new ATOM 0 HA GLN A 19 -1.656 2.903 -0.767 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -1.775 0.888 1.517 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -2.874 2.243 1.356 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -3.523 1.308 -0.935 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -2.590 -0.120 -0.536 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -5.616 1.575 -0.080 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -6.405 0.324 0.886 1.00 0.00 H new ATOM 168 N ALA A 20 0.667 3.037 1.568 1.00 0.00 N ATOM 169 CA ALA A 20 1.612 4.056 2.133 1.00 0.00 C ATOM 170 C ALA A 20 1.916 5.272 1.180 1.00 0.00 C ATOM 171 O ALA A 20 1.848 6.418 1.634 1.00 0.00 O ATOM 172 CB ALA A 20 2.915 3.354 2.584 1.00 0.00 C ATOM 0 H ALA A 20 0.987 2.074 1.672 1.00 0.00 H new ATOM 0 HA ALA A 20 1.109 4.504 2.990 1.00 0.00 H new ATOM 0 HB1 ALA A 20 3.603 4.093 2.995 1.00 0.00 H new ATOM 0 HB2 ALA A 20 2.683 2.611 3.347 1.00 0.00 H new ATOM 0 HB3 ALA A 20 3.379 2.863 1.728 1.00 0.00 H new ATOM 178 N MET A 21 2.152 5.028 -0.129 1.00 0.00 N ATOM 179 CA MET A 21 2.085 6.095 -1.182 1.00 0.00 C ATOM 180 C MET A 21 0.652 6.643 -1.603 1.00 0.00 C ATOM 181 O MET A 21 0.496 7.853 -1.781 1.00 0.00 O ATOM 182 CB MET A 21 2.835 5.614 -2.464 1.00 0.00 C ATOM 183 CG MET A 21 4.304 5.183 -2.303 1.00 0.00 C ATOM 184 SD MET A 21 5.311 6.586 -1.775 1.00 0.00 S ATOM 185 CE MET A 21 6.911 5.780 -1.566 1.00 0.00 C ATOM 0 H MET A 21 2.391 4.105 -0.492 1.00 0.00 H new ATOM 0 HA MET A 21 2.560 6.948 -0.697 1.00 0.00 H new ATOM 0 HB2 MET A 21 2.281 4.774 -2.884 1.00 0.00 H new ATOM 0 HB3 MET A 21 2.798 6.419 -3.198 1.00 0.00 H new ATOM 0 HG2 MET A 21 4.376 4.378 -1.571 1.00 0.00 H new ATOM 0 HG3 MET A 21 4.681 4.790 -3.247 1.00 0.00 H new ATOM 0 HE1 MET A 21 7.648 6.514 -1.240 1.00 0.00 H new ATOM 0 HE2 MET A 21 6.827 4.993 -0.817 1.00 0.00 H new ATOM 0 HE3 MET A 21 7.226 5.345 -2.515 1.00 0.00 H new ATOM 195 N ILE A 22 -0.336 5.752 -1.846 1.00 0.00 N ATOM 196 CA ILE A 22 -1.673 6.074 -2.461 1.00 0.00 C ATOM 197 C ILE A 22 -2.767 6.785 -1.565 1.00 0.00 C ATOM 198 O ILE A 22 -3.012 7.971 -1.817 1.00 0.00 O ATOM 199 CB ILE A 22 -1.964 4.852 -3.447 1.00 0.00 C ATOM 200 CG1 ILE A 22 -1.028 4.893 -4.718 1.00 0.00 C ATOM 201 CG2 ILE A 22 -3.400 4.573 -3.960 1.00 0.00 C ATOM 202 CD1 ILE A 22 -0.453 3.538 -5.138 1.00 0.00 C ATOM 0 H ILE A 22 -0.238 4.762 -1.620 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.697 6.978 -3.070 1.00 0.00 H new ATOM 0 HB ILE A 22 -1.762 4.035 -2.754 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -1.592 5.307 -5.554 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -0.202 5.577 -4.521 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -3.389 3.703 -4.616 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -4.058 4.380 -3.113 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -3.764 5.439 -4.512 1.00 0.00 H new ATOM 0 HD11 ILE A 22 0.176 3.667 -6.019 1.00 0.00 H new ATOM 0 HD12 ILE A 22 0.143 3.127 -4.323 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -1.268 2.853 -5.372 1.00 0.00 H new ATOM 214 N PRO A 23 -3.321 6.208 -0.460 1.00 0.00 N ATOM 215 CA PRO A 23 -4.289 6.913 0.447 1.00 0.00 C ATOM 216 C PRO A 23 -3.998 6.904 1.995 1.00 0.00 C ATOM 217 O PRO A 23 -4.872 7.284 2.780 1.00 0.00 O ATOM 218 CB PRO A 23 -5.593 6.180 0.075 1.00 0.00 C ATOM 219 CG PRO A 23 -5.192 4.751 -0.313 1.00 0.00 C ATOM 220 CD PRO A 23 -3.672 4.791 -0.460 1.00 0.00 C ATOM 0 HA PRO A 23 -4.270 7.992 0.291 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -6.288 6.174 0.915 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -6.097 6.680 -0.752 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -5.496 4.035 0.451 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -5.670 4.446 -1.244 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -3.184 4.265 0.360 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -3.353 4.307 -1.383 1.00 0.00 H new ATOM 228 N LYS A 24 -2.777 6.511 2.419 1.00 0.00 N ATOM 229 CA LYS A 24 -2.354 6.402 3.846 1.00 0.00 C ATOM 230 C LYS A 24 -3.204 5.381 4.681 1.00 0.00 C ATOM 231 O LYS A 24 -3.790 5.725 5.713 1.00 0.00 O ATOM 232 CB LYS A 24 -2.113 7.795 4.520 1.00 0.00 C ATOM 233 CG LYS A 24 -0.820 8.551 4.100 1.00 0.00 C ATOM 234 CD LYS A 24 -0.953 9.741 3.115 1.00 0.00 C ATOM 235 CE LYS A 24 -1.416 9.472 1.667 1.00 0.00 C ATOM 236 NZ LYS A 24 -0.614 8.451 0.963 1.00 0.00 N ATOM 0 H LYS A 24 -2.035 6.253 1.768 1.00 0.00 H new ATOM 0 HA LYS A 24 -1.365 5.943 3.837 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -2.969 8.433 4.301 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -2.090 7.653 5.600 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -0.342 8.921 5.007 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -0.140 7.825 3.655 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -1.650 10.455 3.555 1.00 0.00 H new ATOM 0 HD3 LYS A 24 0.018 10.234 3.063 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -2.459 9.154 1.682 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -1.375 10.404 1.104 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -0.207 8.864 0.100 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 0.152 8.122 1.584 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -1.222 7.647 0.708 1.00 0.00 H new ATOM 250 N GLY A 25 -3.223 4.116 4.219 1.00 0.00 N ATOM 251 CA GLY A 25 -3.878 3.015 4.952 1.00 0.00 C ATOM 252 C GLY A 25 -3.681 1.683 4.226 1.00 0.00 C ATOM 253 O GLY A 25 -4.651 1.188 3.613 1.00 0.00 O ATOM 254 OXT GLY A 25 -2.566 1.117 4.273 1.00 0.00 O ATOM 0 H GLY A 25 -2.791 3.831 3.340 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.468 2.949 5.960 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -4.943 3.224 5.055 1.00 0.00 H new TER 258 GLY A 25