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 Set 1.1: A 16 LYS NZ :NH3+ 153:sc= 0 (180deg=-0.442) USER MOD Set 1.2: A 19 GLN : amide:sc= 0 X(o=0,f=-0.19) USER MOD Single : A 11 CYS SG : rot 31:sc= 0.0923 USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ -118:sc= -0.085 (180deg=-0.22) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 11 -5.549 -8.119 0.402 1.00 0.00 N ATOM 2 CA CYS A 11 -4.745 -6.916 0.705 1.00 0.00 C ATOM 3 C CYS A 11 -3.630 -7.258 1.728 1.00 0.00 C ATOM 4 O CYS A 11 -3.917 -7.736 2.832 1.00 0.00 O ATOM 5 CB CYS A 11 -5.672 -5.775 1.173 1.00 0.00 C ATOM 6 SG CYS A 11 -6.604 -6.208 2.684 1.00 0.00 S ATOM 0 HA CYS A 11 -4.239 -6.566 -0.195 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -5.077 -4.881 1.360 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -6.373 -5.530 0.375 1.00 0.00 H new ATOM 0 HG CYS A 11 -5.894 -7.014 3.416 1.00 0.00 H new ATOM 14 N ARG A 12 -2.353 -7.037 1.342 1.00 0.00 N ATOM 15 CA ARG A 12 -1.179 -7.476 2.146 1.00 0.00 C ATOM 16 C ARG A 12 0.031 -6.491 2.195 1.00 0.00 C ATOM 17 O ARG A 12 -0.120 -5.297 2.459 1.00 0.00 O ATOM 18 CB ARG A 12 -0.925 -9.035 2.063 1.00 0.00 C ATOM 19 CG ARG A 12 -0.792 -9.728 0.682 1.00 0.00 C ATOM 20 CD ARG A 12 0.515 -9.447 -0.082 1.00 0.00 C ATOM 21 NE ARG A 12 0.561 -10.171 -1.377 1.00 0.00 N ATOM 22 CZ ARG A 12 1.618 -10.159 -2.215 1.00 0.00 C ATOM 23 NH1 ARG A 12 2.760 -9.523 -1.963 1.00 0.00 N ATOM 24 NH2 ARG A 12 1.515 -10.820 -3.353 1.00 0.00 N ATOM 0 H ARG A 12 -2.104 -6.556 0.477 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.454 -7.364 3.195 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -0.012 -9.244 2.620 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -1.741 -9.525 2.594 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -0.883 -10.805 0.826 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -1.630 -9.418 0.058 1.00 0.00 H new ATOM 0 HD2 ARG A 12 0.609 -8.376 -0.261 1.00 0.00 H new ATOM 0 HD3 ARG A 12 1.366 -9.744 0.531 1.00 0.00 H new ATOM 0 HE ARG A 12 -0.259 -10.712 -1.651 1.00 0.00 H new ATOM 0 HH11 ARG A 12 2.874 -9.004 -1.092 1.00 0.00 H new ATOM 0 HH12 ARG A 12 3.522 -9.554 -2.641 1.00 0.00 H new ATOM 0 HH21 ARG A 12 0.654 -11.320 -3.576 1.00 0.00 H new ATOM 0 HH22 ARG A 12 2.296 -10.831 -4.009 1.00 0.00 H new ATOM 38 N ALA A 13 1.223 -7.053 2.018 1.00 0.00 N ATOM 39 CA ALA A 13 2.532 -6.411 2.228 1.00 0.00 C ATOM 40 C ALA A 13 2.998 -5.226 1.332 1.00 0.00 C ATOM 41 O ALA A 13 3.149 -4.095 1.811 1.00 0.00 O ATOM 42 CB ALA A 13 3.412 -7.661 1.959 1.00 0.00 C ATOM 0 H ALA A 13 1.315 -8.020 1.708 1.00 0.00 H new ATOM 0 HA ALA A 13 2.556 -5.894 3.187 1.00 0.00 H new ATOM 0 HB1 ALA A 13 4.464 -7.396 2.067 1.00 0.00 H new ATOM 0 HB2 ALA A 13 3.160 -8.444 2.674 1.00 0.00 H new ATOM 0 HB3 ALA A 13 3.231 -8.023 0.947 1.00 0.00 H new ATOM 48 N LEU A 14 3.157 -5.489 0.025 1.00 0.00 N ATOM 49 CA LEU A 14 3.375 -4.451 -1.004 1.00 0.00 C ATOM 50 C LEU A 14 2.114 -3.614 -1.324 1.00 0.00 C ATOM 51 O LEU A 14 2.245 -2.461 -1.720 1.00 0.00 O ATOM 52 CB LEU A 14 4.200 -4.988 -2.197 1.00 0.00 C ATOM 53 CG LEU A 14 3.523 -5.016 -3.596 1.00 0.00 C ATOM 54 CD1 LEU A 14 4.520 -4.633 -4.691 1.00 0.00 C ATOM 55 CD2 LEU A 14 2.798 -6.355 -3.777 1.00 0.00 C ATOM 0 H LEU A 14 3.138 -6.436 -0.354 1.00 0.00 H new ATOM 0 HA LEU A 14 4.022 -3.684 -0.579 1.00 0.00 H new ATOM 0 HB2 LEU A 14 5.105 -4.386 -2.276 1.00 0.00 H new ATOM 0 HB3 LEU A 14 4.513 -6.004 -1.957 1.00 0.00 H new ATOM 0 HG LEU A 14 2.748 -4.254 -3.679 1.00 0.00 H new ATOM 0 HD11 LEU A 14 4.023 -4.660 -5.661 1.00 0.00 H new ATOM 0 HD12 LEU A 14 4.897 -3.628 -4.504 1.00 0.00 H new ATOM 0 HD13 LEU A 14 5.351 -5.338 -4.689 1.00 0.00 H new ATOM 0 HD21 LEU A 14 2.321 -6.381 -4.757 1.00 0.00 H new ATOM 0 HD22 LEU A 14 3.517 -7.171 -3.702 1.00 0.00 H new ATOM 0 HD23 LEU A 14 2.040 -6.466 -3.001 1.00 0.00 H new ATOM 67 N ILE A 15 0.911 -4.204 -1.201 1.00 0.00 N ATOM 68 CA ILE A 15 -0.358 -3.452 -1.071 1.00 0.00 C ATOM 69 C ILE A 15 -0.260 -2.311 0.014 1.00 0.00 C ATOM 70 O ILE A 15 -0.664 -1.197 -0.280 1.00 0.00 O ATOM 71 CB ILE A 15 -1.535 -4.462 -0.858 1.00 0.00 C ATOM 72 CG1 ILE A 15 -1.723 -5.462 -2.057 1.00 0.00 C ATOM 73 CG2 ILE A 15 -2.874 -3.704 -0.616 1.00 0.00 C ATOM 74 CD1 ILE A 15 -0.962 -6.793 -1.926 1.00 0.00 C ATOM 0 H ILE A 15 0.788 -5.216 -1.189 1.00 0.00 H new ATOM 0 HA ILE A 15 -0.568 -2.913 -1.995 1.00 0.00 H new ATOM 0 HB ILE A 15 -1.266 -5.048 0.021 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -2.786 -5.679 -2.165 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -1.403 -4.968 -2.975 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -3.679 -4.425 -0.470 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -2.782 -3.078 0.272 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -3.099 -3.078 -1.480 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -1.157 -7.411 -2.802 1.00 0.00 H new ATOM 0 HD12 ILE A 15 0.107 -6.595 -1.852 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -1.296 -7.317 -1.030 1.00 0.00 H new ATOM 86 N LYS A 16 0.307 -2.547 1.205 1.00 0.00 N ATOM 87 CA LYS A 16 0.644 -1.468 2.178 1.00 0.00 C ATOM 88 C LYS A 16 1.859 -0.551 1.812 1.00 0.00 C ATOM 89 O LYS A 16 1.818 0.623 2.177 1.00 0.00 O ATOM 90 CB LYS A 16 0.569 -2.057 3.608 1.00 0.00 C ATOM 91 CG LYS A 16 -0.865 -2.182 4.219 1.00 0.00 C ATOM 92 CD LYS A 16 -2.098 -2.357 3.274 1.00 0.00 C ATOM 93 CE LYS A 16 -3.393 -2.610 4.068 1.00 0.00 C ATOM 94 NZ LYS A 16 -4.568 -2.686 3.185 1.00 0.00 N ATOM 0 H LYS A 16 0.549 -3.483 1.532 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.113 -0.686 2.122 1.00 0.00 H new ATOM 0 HB2 LYS A 16 1.026 -3.046 3.597 1.00 0.00 H new ATOM 0 HB3 LYS A 16 1.172 -1.434 4.269 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.855 -3.032 4.902 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.041 -1.291 4.822 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.216 -1.464 2.661 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -1.920 -3.190 2.594 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -3.299 -3.539 4.630 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -3.536 -1.811 4.795 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -5.298 -3.279 3.629 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -4.947 -1.730 3.028 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -4.291 -3.102 2.273 1.00 0.00 H new ATOM 108 N ARG A 17 2.905 -1.019 1.094 1.00 0.00 N ATOM 109 CA ARG A 17 3.869 -0.110 0.363 1.00 0.00 C ATOM 110 C ARG A 17 3.195 0.890 -0.667 1.00 0.00 C ATOM 111 O ARG A 17 3.317 2.118 -0.536 1.00 0.00 O ATOM 112 CB ARG A 17 4.976 -0.955 -0.352 1.00 0.00 C ATOM 113 CG ARG A 17 5.859 -1.880 0.516 1.00 0.00 C ATOM 114 CD ARG A 17 6.727 -1.153 1.554 1.00 0.00 C ATOM 115 NE ARG A 17 7.572 -2.105 2.320 1.00 0.00 N ATOM 116 CZ ARG A 17 7.202 -2.720 3.466 1.00 0.00 C ATOM 117 NH1 ARG A 17 6.027 -2.536 4.065 1.00 0.00 N ATOM 118 NH2 ARG A 17 8.056 -3.558 4.022 1.00 0.00 N ATOM 0 H ARG A 17 3.118 -2.012 0.994 1.00 0.00 H new ATOM 0 HA ARG A 17 4.309 0.522 1.135 1.00 0.00 H new ATOM 0 HB2 ARG A 17 4.489 -1.572 -1.108 1.00 0.00 H new ATOM 0 HB3 ARG A 17 5.634 -0.265 -0.880 1.00 0.00 H new ATOM 0 HG2 ARG A 17 5.216 -2.591 1.035 1.00 0.00 H new ATOM 0 HG3 ARG A 17 6.510 -2.458 -0.140 1.00 0.00 H new ATOM 0 HD2 ARG A 17 7.363 -0.424 1.052 1.00 0.00 H new ATOM 0 HD3 ARG A 17 6.087 -0.599 2.241 1.00 0.00 H new ATOM 0 HE ARG A 17 8.502 -2.310 1.954 1.00 0.00 H new ATOM 0 HH11 ARG A 17 5.342 -1.898 3.659 1.00 0.00 H new ATOM 0 HH12 ARG A 17 5.812 -3.033 4.929 1.00 0.00 H new ATOM 0 HH21 ARG A 17 8.963 -3.725 3.587 1.00 0.00 H new ATOM 0 HH22 ARG A 17 7.809 -4.039 4.887 1.00 0.00 H new ATOM 132 N ILE A 18 2.421 0.358 -1.645 1.00 0.00 N ATOM 133 CA ILE A 18 1.566 1.175 -2.563 1.00 0.00 C ATOM 134 C ILE A 18 0.534 2.060 -1.804 1.00 0.00 C ATOM 135 O ILE A 18 0.482 3.232 -2.138 1.00 0.00 O ATOM 136 CB ILE A 18 0.951 0.407 -3.796 1.00 0.00 C ATOM 137 CG1 ILE A 18 -0.059 -0.716 -3.438 1.00 0.00 C ATOM 138 CG2 ILE A 18 2.060 -0.141 -4.730 1.00 0.00 C ATOM 139 CD1 ILE A 18 -1.550 -0.314 -3.277 1.00 0.00 C ATOM 0 H ILE A 18 2.367 -0.645 -1.825 1.00 0.00 H new ATOM 0 HA ILE A 18 2.274 1.858 -3.032 1.00 0.00 H new ATOM 0 HB ILE A 18 0.368 1.164 -4.321 1.00 0.00 H new ATOM 0 HG12 ILE A 18 0.001 -1.482 -4.211 1.00 0.00 H new ATOM 0 HG13 ILE A 18 0.268 -1.178 -2.506 1.00 0.00 H new ATOM 0 HG21 ILE A 18 1.603 -0.665 -5.569 1.00 0.00 H new ATOM 0 HG22 ILE A 18 2.663 0.687 -5.104 1.00 0.00 H new ATOM 0 HG23 ILE A 18 2.695 -0.831 -4.175 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -2.140 -1.196 -3.028 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -1.644 0.423 -2.479 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -1.914 0.114 -4.211 1.00 0.00 H new ATOM 151 N GLN A 19 -0.220 1.578 -0.787 1.00 0.00 N ATOM 152 CA GLN A 19 -1.175 2.431 -0.005 1.00 0.00 C ATOM 153 C GLN A 19 -0.510 3.491 0.920 1.00 0.00 C ATOM 154 O GLN A 19 -1.010 4.609 1.035 1.00 0.00 O ATOM 155 CB GLN A 19 -2.223 1.631 0.818 1.00 0.00 C ATOM 156 CG GLN A 19 -3.184 0.766 -0.020 1.00 0.00 C ATOM 157 CD GLN A 19 -4.351 0.103 0.732 1.00 0.00 C ATOM 158 OE1 GLN A 19 -4.723 0.463 1.848 1.00 0.00 O ATOM 159 NE2 GLN A 19 -4.987 -0.871 0.102 1.00 0.00 N ATOM 0 H GLN A 19 -0.192 0.605 -0.482 1.00 0.00 H new ATOM 0 HA GLN A 19 -1.691 2.964 -0.804 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -1.696 0.986 1.521 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -2.811 2.333 1.409 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -3.600 1.389 -0.812 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -2.602 -0.018 -0.504 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -4.677 -1.168 -0.823 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -5.788 -1.325 0.541 1.00 0.00 H new ATOM 168 N ALA A 20 0.661 3.195 1.498 1.00 0.00 N ATOM 169 CA ALA A 20 1.582 4.251 2.030 1.00 0.00 C ATOM 170 C ALA A 20 1.835 5.454 1.047 1.00 0.00 C ATOM 171 O ALA A 20 1.726 6.606 1.477 1.00 0.00 O ATOM 172 CB ALA A 20 2.907 3.594 2.475 1.00 0.00 C ATOM 0 H ALA A 20 1.007 2.243 1.617 1.00 0.00 H new ATOM 0 HA ALA A 20 1.082 4.704 2.886 1.00 0.00 H new ATOM 0 HB1 ALA A 20 3.580 4.359 2.863 1.00 0.00 H new ATOM 0 HB2 ALA A 20 2.705 2.859 3.254 1.00 0.00 H new ATOM 0 HB3 ALA A 20 3.372 3.100 1.622 1.00 0.00 H new ATOM 178 N MET A 21 2.060 5.188 -0.259 1.00 0.00 N ATOM 179 CA MET A 21 1.900 6.223 -1.336 1.00 0.00 C ATOM 180 C MET A 21 0.423 6.672 -1.757 1.00 0.00 C ATOM 181 O MET A 21 0.225 7.863 -2.011 1.00 0.00 O ATOM 182 CB MET A 21 2.738 5.792 -2.576 1.00 0.00 C ATOM 183 CG MET A 21 4.261 5.684 -2.358 1.00 0.00 C ATOM 184 SD MET A 21 4.947 7.299 -1.931 1.00 0.00 S ATOM 185 CE MET A 21 6.674 6.862 -1.657 1.00 0.00 C ATOM 0 H MET A 21 2.352 4.274 -0.604 1.00 0.00 H new ATOM 0 HA MET A 21 2.272 7.139 -0.878 1.00 0.00 H new ATOM 0 HB2 MET A 21 2.371 4.825 -2.920 1.00 0.00 H new ATOM 0 HB3 MET A 21 2.556 6.506 -3.379 1.00 0.00 H new ATOM 0 HG2 MET A 21 4.472 4.969 -1.562 1.00 0.00 H new ATOM 0 HG3 MET A 21 4.739 5.305 -3.261 1.00 0.00 H new ATOM 0 HE1 MET A 21 7.236 7.755 -1.384 1.00 0.00 H new ATOM 0 HE2 MET A 21 6.741 6.130 -0.852 1.00 0.00 H new ATOM 0 HE3 MET A 21 7.091 6.436 -2.570 1.00 0.00 H new ATOM 195 N ILE A 22 -0.558 5.748 -1.928 1.00 0.00 N ATOM 196 CA ILE A 22 -1.917 6.019 -2.529 1.00 0.00 C ATOM 197 C ILE A 22 -2.969 6.758 -1.601 1.00 0.00 C ATOM 198 O ILE A 22 -3.243 7.931 -1.880 1.00 0.00 O ATOM 199 CB ILE A 22 -2.289 4.778 -3.475 1.00 0.00 C ATOM 200 CG1 ILE A 22 -1.567 4.799 -4.876 1.00 0.00 C ATOM 201 CG2 ILE A 22 -3.775 4.496 -3.823 1.00 0.00 C ATOM 202 CD1 ILE A 22 -0.100 4.379 -4.905 1.00 0.00 C ATOM 0 H ILE A 22 -0.438 4.774 -1.652 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.925 6.867 -3.214 1.00 0.00 H new ATOM 0 HB ILE A 22 -1.943 3.996 -2.799 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -2.120 4.147 -5.552 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -1.638 5.809 -5.279 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -3.837 3.622 -4.471 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -4.334 4.309 -2.906 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -4.198 5.359 -4.337 1.00 0.00 H new ATOM 0 HD11 ILE A 22 0.275 4.438 -5.927 1.00 0.00 H new ATOM 0 HD12 ILE A 22 0.481 5.044 -4.266 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -0.007 3.355 -4.543 1.00 0.00 H new ATOM 214 N PRO A 23 -3.450 6.214 -0.444 1.00 0.00 N ATOM 215 CA PRO A 23 -4.353 6.942 0.510 1.00 0.00 C ATOM 216 C PRO A 23 -3.944 6.962 2.034 1.00 0.00 C ATOM 217 O PRO A 23 -4.773 7.283 2.891 1.00 0.00 O ATOM 218 CB PRO A 23 -5.675 6.193 0.243 1.00 0.00 C ATOM 219 CG PRO A 23 -5.291 4.754 -0.131 1.00 0.00 C ATOM 220 CD PRO A 23 -3.781 4.795 -0.366 1.00 0.00 C ATOM 0 HA PRO A 23 -4.357 8.018 0.333 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -6.314 6.207 1.126 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -6.234 6.668 -0.563 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -5.547 4.057 0.667 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -5.821 4.424 -1.025 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -3.242 4.308 0.446 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -3.510 4.275 -1.285 1.00 0.00 H new ATOM 228 N LYS A 24 -2.666 6.665 2.348 1.00 0.00 N ATOM 229 CA LYS A 24 -2.097 6.618 3.722 1.00 0.00 C ATOM 230 C LYS A 24 -2.729 5.499 4.618 1.00 0.00 C ATOM 231 O LYS A 24 -3.290 5.767 5.685 1.00 0.00 O ATOM 232 CB LYS A 24 -1.937 8.029 4.380 1.00 0.00 C ATOM 233 CG LYS A 24 -0.734 8.883 3.885 1.00 0.00 C ATOM 234 CD LYS A 24 -0.990 10.002 2.841 1.00 0.00 C ATOM 235 CE LYS A 24 -1.494 9.631 1.429 1.00 0.00 C ATOM 236 NZ LYS A 24 -0.693 8.595 0.746 1.00 0.00 N ATOM 0 H LYS A 24 -1.974 6.443 1.632 1.00 0.00 H new ATOM 0 HA LYS A 24 -1.064 6.287 3.618 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -2.853 8.594 4.207 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -1.843 7.896 5.458 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -0.276 9.346 4.759 1.00 0.00 H new ATOM 0 HG3 LYS A 24 0.004 8.200 3.463 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -1.714 10.692 3.274 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -0.058 10.553 2.719 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -2.525 9.285 1.504 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -1.504 10.530 0.813 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -0.279 8.992 -0.122 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 0.068 8.273 1.377 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -1.304 7.790 0.501 1.00 0.00 H new ATOM 250 N GLY A 25 -2.575 4.240 4.164 1.00 0.00 N ATOM 251 CA GLY A 25 -2.929 3.053 4.969 1.00 0.00 C ATOM 252 C GLY A 25 -2.259 1.783 4.429 1.00 0.00 C ATOM 253 O GLY A 25 -2.983 0.813 4.119 1.00 0.00 O ATOM 254 OXT GLY A 25 -1.011 1.734 4.328 1.00 0.00 O ATOM 0 H GLY A 25 -2.206 4.018 3.239 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -2.627 3.212 6.004 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -4.011 2.922 4.969 1.00 0.00 H new TER 258 GLY A 25