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+ 154:sc= 0 (180deg=-0.45) USER MOD Set 1.2: A 19 GLN : amide:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 11 CYS SG : rot 180:sc= 0 USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ -117:sc= -0.105 (180deg=-0.121) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 11 -5.557 -8.259 0.063 1.00 0.00 N ATOM 2 CA CYS A 11 -4.878 -7.004 0.450 1.00 0.00 C ATOM 3 C CYS A 11 -3.852 -7.295 1.576 1.00 0.00 C ATOM 4 O CYS A 11 -4.233 -7.694 2.683 1.00 0.00 O ATOM 5 CB CYS A 11 -5.923 -5.953 0.867 1.00 0.00 C ATOM 6 SG CYS A 11 -7.009 -5.539 -0.540 1.00 0.00 S ATOM 0 HA CYS A 11 -4.328 -6.596 -0.398 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -6.520 -6.334 1.695 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.421 -5.054 1.223 1.00 0.00 H new ATOM 0 HG CYS A 11 -7.884 -4.653 -0.167 1.00 0.00 H new ATOM 14 N ARG A 12 -2.546 -7.119 1.274 1.00 0.00 N ATOM 15 CA ARG A 12 -1.443 -7.560 2.169 1.00 0.00 C ATOM 16 C ARG A 12 -0.206 -6.615 2.261 1.00 0.00 C ATOM 17 O ARG A 12 -0.329 -5.430 2.578 1.00 0.00 O ATOM 18 CB ARG A 12 -1.226 -9.126 2.154 1.00 0.00 C ATOM 19 CG ARG A 12 -1.087 -9.878 0.803 1.00 0.00 C ATOM 20 CD ARG A 12 0.227 -9.639 0.037 1.00 0.00 C ATOM 21 NE ARG A 12 0.278 -10.420 -1.224 1.00 0.00 N ATOM 22 CZ ARG A 12 1.353 -10.480 -2.037 1.00 0.00 C ATOM 23 NH1 ARG A 12 2.510 -9.870 -1.786 1.00 0.00 N ATOM 24 NH2 ARG A 12 1.254 -11.187 -3.146 1.00 0.00 N ATOM 0 H ARG A 12 -2.225 -6.673 0.414 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.792 -7.398 3.189 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -0.327 -9.334 2.735 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -2.063 -9.574 2.690 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -1.187 -10.947 0.992 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -1.918 -9.589 0.160 1.00 0.00 H new ATOM 0 HD2 ARG A 12 0.329 -8.577 -0.188 1.00 0.00 H new ATOM 0 HD3 ARG A 12 1.072 -9.913 0.669 1.00 0.00 H new ATOM 0 HE ARG A 12 -0.554 -10.945 -1.493 1.00 0.00 H new ATOM 0 HH11 ARG A 12 2.621 -9.317 -0.936 1.00 0.00 H new ATOM 0 HH12 ARG A 12 3.285 -9.956 -2.443 1.00 0.00 H new ATOM 0 HH21 ARG A 12 0.383 -11.668 -3.368 1.00 0.00 H new ATOM 0 HH22 ARG A 12 2.049 -11.252 -3.782 1.00 0.00 H new ATOM 38 N ALA A 13 0.973 -7.191 2.048 1.00 0.00 N ATOM 39 CA ALA A 13 2.293 -6.583 2.287 1.00 0.00 C ATOM 40 C ALA A 13 2.818 -5.423 1.392 1.00 0.00 C ATOM 41 O ALA A 13 3.002 -4.296 1.870 1.00 0.00 O ATOM 42 CB ALA A 13 3.150 -7.855 2.081 1.00 0.00 C ATOM 0 H ALA A 13 1.046 -8.142 1.686 1.00 0.00 H new ATOM 0 HA ALA A 13 2.299 -6.049 3.237 1.00 0.00 H new ATOM 0 HB1 ALA A 13 4.203 -7.611 2.220 1.00 0.00 H new ATOM 0 HB2 ALA A 13 2.855 -8.614 2.806 1.00 0.00 H new ATOM 0 HB3 ALA A 13 2.996 -8.238 1.072 1.00 0.00 H new ATOM 48 N LEU A 14 2.986 -5.693 0.085 1.00 0.00 N ATOM 49 CA LEU A 14 3.258 -4.651 -0.931 1.00 0.00 C ATOM 50 C LEU A 14 2.029 -3.755 -1.225 1.00 0.00 C ATOM 51 O LEU A 14 2.214 -2.594 -1.568 1.00 0.00 O ATOM 52 CB LEU A 14 3.996 -5.227 -2.166 1.00 0.00 C ATOM 53 CG LEU A 14 3.219 -5.341 -3.508 1.00 0.00 C ATOM 54 CD1 LEU A 14 4.154 -5.131 -4.700 1.00 0.00 C ATOM 55 CD2 LEU A 14 2.422 -6.649 -3.544 1.00 0.00 C ATOM 0 H LEU A 14 2.938 -6.636 -0.300 1.00 0.00 H new ATOM 0 HA LEU A 14 3.970 -3.945 -0.504 1.00 0.00 H new ATOM 0 HB2 LEU A 14 4.876 -4.609 -2.344 1.00 0.00 H new ATOM 0 HB3 LEU A 14 4.353 -6.223 -1.904 1.00 0.00 H new ATOM 0 HG LEU A 14 2.483 -4.540 -3.583 1.00 0.00 H new ATOM 0 HD11 LEU A 14 3.587 -5.216 -5.627 1.00 0.00 H new ATOM 0 HD12 LEU A 14 4.604 -4.140 -4.639 1.00 0.00 H new ATOM 0 HD13 LEU A 14 4.939 -5.887 -4.685 1.00 0.00 H new ATOM 0 HD21 LEU A 14 1.881 -6.720 -4.488 1.00 0.00 H new ATOM 0 HD22 LEU A 14 3.105 -7.494 -3.453 1.00 0.00 H new ATOM 0 HD23 LEU A 14 1.712 -6.665 -2.717 1.00 0.00 H new ATOM 67 N ILE A 15 0.801 -4.309 -1.127 1.00 0.00 N ATOM 68 CA ILE A 15 -0.456 -3.536 -1.021 1.00 0.00 C ATOM 69 C ILE A 15 -0.366 -2.416 0.077 1.00 0.00 C ATOM 70 O ILE A 15 -0.704 -1.281 -0.222 1.00 0.00 O ATOM 71 CB ILE A 15 -1.660 -4.522 -0.849 1.00 0.00 C ATOM 72 CG1 ILE A 15 -1.817 -5.524 -2.053 1.00 0.00 C ATOM 73 CG2 ILE A 15 -2.993 -3.737 -0.662 1.00 0.00 C ATOM 74 CD1 ILE A 15 -1.123 -6.885 -1.866 1.00 0.00 C ATOM 0 H ILE A 15 0.653 -5.318 -1.119 1.00 0.00 H new ATOM 0 HA ILE A 15 -0.629 -2.985 -1.945 1.00 0.00 H new ATOM 0 HB ILE A 15 -1.440 -5.109 0.043 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -2.879 -5.696 -2.226 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -1.420 -5.052 -2.952 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -3.817 -4.441 -0.544 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -2.924 -3.108 0.226 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -3.173 -3.112 -1.536 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -1.290 -7.503 -2.748 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -0.053 -6.732 -1.727 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -1.534 -7.386 -0.990 1.00 0.00 H new ATOM 86 N LYS A 16 0.118 -2.696 1.293 1.00 0.00 N ATOM 87 CA LYS A 16 0.398 -1.650 2.317 1.00 0.00 C ATOM 88 C LYS A 16 1.629 -0.730 2.043 1.00 0.00 C ATOM 89 O LYS A 16 1.573 0.427 2.452 1.00 0.00 O ATOM 90 CB LYS A 16 0.243 -2.272 3.725 1.00 0.00 C ATOM 91 CG LYS A 16 -1.223 -2.425 4.247 1.00 0.00 C ATOM 92 CD LYS A 16 -2.400 -2.555 3.228 1.00 0.00 C ATOM 93 CE LYS A 16 -3.743 -2.807 3.938 1.00 0.00 C ATOM 94 NZ LYS A 16 -4.863 -2.860 2.984 1.00 0.00 N ATOM 0 H LYS A 16 0.330 -3.644 1.606 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.360 -0.870 2.245 1.00 0.00 H new ATOM 0 HB2 LYS A 16 0.711 -3.257 3.719 1.00 0.00 H new ATOM 0 HB3 LYS A 16 0.799 -1.659 4.435 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -1.250 -3.306 4.889 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.434 -1.563 4.880 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.468 -1.644 2.633 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.195 -3.373 2.537 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -3.692 -3.745 4.491 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -3.923 -2.017 4.667 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -5.630 -3.439 3.381 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -5.213 -1.897 2.805 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -4.538 -3.282 2.090 1.00 0.00 H new ATOM 108 N ARG A 17 2.707 -1.179 1.359 1.00 0.00 N ATOM 109 CA ARG A 17 3.715 -0.251 0.741 1.00 0.00 C ATOM 110 C ARG A 17 3.144 0.727 -0.375 1.00 0.00 C ATOM 111 O ARG A 17 3.283 1.952 -0.265 1.00 0.00 O ATOM 112 CB ARG A 17 4.900 -1.099 0.200 1.00 0.00 C ATOM 113 CG ARG A 17 6.282 -0.425 0.258 1.00 0.00 C ATOM 114 CD ARG A 17 6.963 -0.708 1.602 1.00 0.00 C ATOM 115 NE ARG A 17 8.257 0.008 1.725 1.00 0.00 N ATOM 116 CZ ARG A 17 9.043 -0.025 2.820 1.00 0.00 C ATOM 117 NH1 ARG A 17 8.753 -0.712 3.924 1.00 0.00 N ATOM 118 NH2 ARG A 17 10.169 0.664 2.797 1.00 0.00 N ATOM 0 H ARG A 17 2.911 -2.168 1.215 1.00 0.00 H new ATOM 0 HA ARG A 17 4.045 0.425 1.530 1.00 0.00 H new ATOM 0 HB2 ARG A 17 4.946 -2.029 0.766 1.00 0.00 H new ATOM 0 HB3 ARG A 17 4.689 -1.366 -0.836 1.00 0.00 H new ATOM 0 HG2 ARG A 17 6.906 -0.792 -0.557 1.00 0.00 H new ATOM 0 HG3 ARG A 17 6.174 0.651 0.118 1.00 0.00 H new ATOM 0 HD2 ARG A 17 6.302 -0.407 2.415 1.00 0.00 H new ATOM 0 HD3 ARG A 17 7.129 -1.780 1.707 1.00 0.00 H new ATOM 0 HE ARG A 17 8.573 0.562 0.929 1.00 0.00 H new ATOM 0 HH11 ARG A 17 7.892 -1.256 3.975 1.00 0.00 H new ATOM 0 HH12 ARG A 17 9.392 -0.694 4.718 1.00 0.00 H new ATOM 0 HH21 ARG A 17 10.422 1.200 1.967 1.00 0.00 H new ATOM 0 HH22 ARG A 17 10.786 0.660 3.609 1.00 0.00 H new ATOM 132 N ILE A 18 2.461 0.200 -1.425 1.00 0.00 N ATOM 133 CA ILE A 18 1.660 1.033 -2.386 1.00 0.00 C ATOM 134 C ILE A 18 0.609 1.951 -1.682 1.00 0.00 C ATOM 135 O ILE A 18 0.581 3.124 -2.023 1.00 0.00 O ATOM 136 CB ILE A 18 1.087 0.273 -3.646 1.00 0.00 C ATOM 137 CG1 ILE A 18 0.013 -0.803 -3.342 1.00 0.00 C ATOM 138 CG2 ILE A 18 2.226 -0.328 -4.511 1.00 0.00 C ATOM 139 CD1 ILE A 18 -1.467 -0.345 -3.238 1.00 0.00 C ATOM 0 H ILE A 18 2.444 -0.798 -1.635 1.00 0.00 H new ATOM 0 HA ILE A 18 2.406 1.699 -2.820 1.00 0.00 H new ATOM 0 HB ILE A 18 0.565 1.047 -4.209 1.00 0.00 H new ATOM 0 HG12 ILE A 18 0.073 -1.564 -4.120 1.00 0.00 H new ATOM 0 HG13 ILE A 18 0.280 -1.286 -2.402 1.00 0.00 H new ATOM 0 HG21 ILE A 18 1.797 -0.844 -5.370 1.00 0.00 H new ATOM 0 HG22 ILE A 18 2.880 0.472 -4.858 1.00 0.00 H new ATOM 0 HG23 ILE A 18 2.802 -1.035 -3.914 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -2.100 -1.206 -3.022 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -1.566 0.388 -2.437 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -1.776 0.105 -4.182 1.00 0.00 H new ATOM 151 N GLN A 19 -0.183 1.484 -0.687 1.00 0.00 N ATOM 152 CA GLN A 19 -1.128 2.357 0.083 1.00 0.00 C ATOM 153 C GLN A 19 -0.444 3.394 1.026 1.00 0.00 C ATOM 154 O GLN A 19 -0.909 4.526 1.140 1.00 0.00 O ATOM 155 CB GLN A 19 -2.212 1.577 0.877 1.00 0.00 C ATOM 156 CG GLN A 19 -3.177 0.743 0.012 1.00 0.00 C ATOM 157 CD GLN A 19 -4.373 0.097 0.733 1.00 0.00 C ATOM 158 OE1 GLN A 19 -4.723 0.409 1.871 1.00 0.00 O ATOM 159 NE2 GLN A 19 -5.055 -0.812 0.054 1.00 0.00 N ATOM 0 H GLN A 19 -0.193 0.508 -0.392 1.00 0.00 H new ATOM 0 HA GLN A 19 -1.620 2.913 -0.715 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -1.716 0.913 1.585 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -2.795 2.288 1.462 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -3.564 1.384 -0.780 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -2.603 -0.048 -0.470 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -4.763 -1.069 -0.889 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -5.872 -1.255 0.474 1.00 0.00 H new ATOM 168 N ALA A 20 0.706 3.050 1.622 1.00 0.00 N ATOM 169 CA ALA A 20 1.655 4.059 2.195 1.00 0.00 C ATOM 170 C ALA A 20 1.980 5.272 1.245 1.00 0.00 C ATOM 171 O ALA A 20 1.928 6.418 1.700 1.00 0.00 O ATOM 172 CB ALA A 20 2.945 3.339 2.655 1.00 0.00 C ATOM 0 H ALA A 20 1.016 2.084 1.728 1.00 0.00 H new ATOM 0 HA ALA A 20 1.151 4.515 3.047 1.00 0.00 H new ATOM 0 HB1 ALA A 20 3.639 4.068 3.073 1.00 0.00 H new ATOM 0 HB2 ALA A 20 2.697 2.598 3.414 1.00 0.00 H new ATOM 0 HB3 ALA A 20 3.409 2.843 1.802 1.00 0.00 H new ATOM 178 N MET A 21 2.211 5.024 -0.064 1.00 0.00 N ATOM 179 CA MET A 21 2.145 6.090 -1.118 1.00 0.00 C ATOM 180 C MET A 21 0.712 6.644 -1.533 1.00 0.00 C ATOM 181 O MET A 21 0.561 7.854 -1.714 1.00 0.00 O ATOM 182 CB MET A 21 2.887 5.599 -2.400 1.00 0.00 C ATOM 183 CG MET A 21 4.363 5.184 -2.243 1.00 0.00 C ATOM 184 SD MET A 21 5.382 6.580 -1.709 1.00 0.00 S ATOM 185 CE MET A 21 5.687 7.440 -3.267 1.00 0.00 C ATOM 0 H MET A 21 2.445 4.100 -0.426 1.00 0.00 H new ATOM 0 HA MET A 21 2.625 6.943 -0.639 1.00 0.00 H new ATOM 0 HB2 MET A 21 2.338 4.748 -2.803 1.00 0.00 H new ATOM 0 HB3 MET A 21 2.837 6.393 -3.145 1.00 0.00 H new ATOM 0 HG2 MET A 21 4.441 4.375 -1.517 1.00 0.00 H new ATOM 0 HG3 MET A 21 4.738 4.798 -3.191 1.00 0.00 H new ATOM 0 HE1 MET A 21 6.303 8.320 -3.082 1.00 0.00 H new ATOM 0 HE2 MET A 21 6.205 6.772 -3.956 1.00 0.00 H new ATOM 0 HE3 MET A 21 4.737 7.748 -3.705 1.00 0.00 H new ATOM 195 N ILE A 22 -0.281 5.757 -1.775 1.00 0.00 N ATOM 196 CA ILE A 22 -1.619 6.085 -2.386 1.00 0.00 C ATOM 197 C ILE A 22 -2.709 6.791 -1.481 1.00 0.00 C ATOM 198 O ILE A 22 -2.947 7.981 -1.717 1.00 0.00 O ATOM 199 CB ILE A 22 -1.914 4.869 -3.374 1.00 0.00 C ATOM 200 CG1 ILE A 22 -0.976 4.905 -4.643 1.00 0.00 C ATOM 201 CG2 ILE A 22 -3.352 4.602 -3.890 1.00 0.00 C ATOM 202 CD1 ILE A 22 -0.410 3.547 -5.070 1.00 0.00 C ATOM 0 H ILE A 22 -0.186 4.767 -1.551 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.643 6.991 -2.992 1.00 0.00 H new ATOM 0 HB ILE A 22 -1.716 4.049 -2.683 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -1.536 5.327 -5.478 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -0.145 5.581 -4.442 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -3.347 3.734 -4.549 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -4.013 4.412 -3.044 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -3.709 5.473 -4.440 1.00 0.00 H new ATOM 0 HD11 ILE A 22 0.221 3.676 -5.949 1.00 0.00 H new ATOM 0 HD12 ILE A 22 0.182 3.128 -4.257 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -1.230 2.870 -5.308 1.00 0.00 H new ATOM 214 N PRO A 23 -3.262 6.203 -0.381 1.00 0.00 N ATOM 215 CA PRO A 23 -4.205 6.906 0.552 1.00 0.00 C ATOM 216 C PRO A 23 -3.869 6.872 2.093 1.00 0.00 C ATOM 217 O PRO A 23 -4.738 7.161 2.920 1.00 0.00 O ATOM 218 CB PRO A 23 -5.524 6.192 0.193 1.00 0.00 C ATOM 219 CG PRO A 23 -5.145 4.766 -0.229 1.00 0.00 C ATOM 220 CD PRO A 23 -3.626 4.791 -0.392 1.00 0.00 C ATOM 0 HA PRO A 23 -4.189 7.987 0.413 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -6.202 6.177 1.046 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -6.039 6.712 -0.615 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -5.449 4.038 0.523 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -5.637 4.486 -1.160 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -3.134 4.252 0.418 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -3.322 4.314 -1.324 1.00 0.00 H new ATOM 228 N LYS A 24 -2.606 6.566 2.456 1.00 0.00 N ATOM 229 CA LYS A 24 -2.103 6.478 3.855 1.00 0.00 C ATOM 230 C LYS A 24 -2.783 5.341 4.689 1.00 0.00 C ATOM 231 O LYS A 24 -3.400 5.586 5.731 1.00 0.00 O ATOM 232 CB LYS A 24 -1.974 7.871 4.560 1.00 0.00 C ATOM 233 CG LYS A 24 -0.743 8.733 4.157 1.00 0.00 C ATOM 234 CD LYS A 24 -0.934 9.873 3.123 1.00 0.00 C ATOM 235 CE LYS A 24 -1.337 9.531 1.672 1.00 0.00 C ATOM 236 NZ LYS A 24 -0.484 8.512 1.026 1.00 0.00 N ATOM 0 H LYS A 24 -1.881 6.366 1.767 1.00 0.00 H new ATOM 0 HA LYS A 24 -1.067 6.145 3.790 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -2.877 8.445 4.352 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -1.940 7.708 5.637 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -0.339 9.177 5.067 1.00 0.00 H new ATOM 0 HG3 LYS A 24 0.019 8.058 3.767 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -1.691 10.549 3.520 1.00 0.00 H new ATOM 0 HD3 LYS A 24 0.001 10.432 3.078 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -2.369 9.179 1.668 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -1.308 10.443 1.075 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 0.001 8.933 0.208 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 0.222 8.167 1.708 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -1.074 7.717 0.707 1.00 0.00 H new ATOM 250 N GLY A 25 -2.610 4.092 4.216 1.00 0.00 N ATOM 251 CA GLY A 25 -3.011 2.888 4.973 1.00 0.00 C ATOM 252 C GLY A 25 -2.297 1.627 4.468 1.00 0.00 C ATOM 253 O GLY A 25 -1.047 1.604 4.397 1.00 0.00 O ATOM 254 OXT GLY A 25 -2.992 0.636 4.157 1.00 0.00 O ATOM 0 H GLY A 25 -2.193 3.889 3.308 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -2.787 3.033 6.030 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -4.089 2.751 4.892 1.00 0.00 H new TER 258 GLY A 25