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= 0.0257 (180deg=0.0208) USER MOD Single : A 19 GLN : amide:sc=-0.00199 K(o=-0.002,f=-1.5!) USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ -123:sc= 0.0163 (180deg=-0.0603) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 11 -5.602 -8.036 0.680 1.00 0.00 N ATOM 2 CA CYS A 11 -4.760 -6.842 0.900 1.00 0.00 C ATOM 3 C CYS A 11 -3.599 -7.190 1.868 1.00 0.00 C ATOM 4 O CYS A 11 -3.842 -7.575 3.018 1.00 0.00 O ATOM 5 CB CYS A 11 -5.627 -5.682 1.431 1.00 0.00 C ATOM 6 SG CYS A 11 -6.931 -5.238 0.233 1.00 0.00 S ATOM 0 HA CYS A 11 -4.319 -6.519 -0.043 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -6.082 -5.968 2.380 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -4.998 -4.814 1.628 1.00 0.00 H new ATOM 0 HG CYS A 11 -7.644 -4.261 0.710 1.00 0.00 H new ATOM 14 N ARG A 12 -2.340 -7.071 1.390 1.00 0.00 N ATOM 15 CA ARG A 12 -1.142 -7.527 2.148 1.00 0.00 C ATOM 16 C ARG A 12 0.079 -6.557 2.166 1.00 0.00 C ATOM 17 O ARG A 12 -0.053 -5.359 2.424 1.00 0.00 O ATOM 18 CB ARG A 12 -0.914 -9.087 2.047 1.00 0.00 C ATOM 19 CG ARG A 12 -0.818 -9.771 0.659 1.00 0.00 C ATOM 20 CD ARG A 12 0.481 -9.507 -0.126 1.00 0.00 C ATOM 21 NE ARG A 12 0.493 -10.224 -1.425 1.00 0.00 N ATOM 22 CZ ARG A 12 1.531 -10.216 -2.287 1.00 0.00 C ATOM 23 NH1 ARG A 12 2.684 -9.591 -2.056 1.00 0.00 N ATOM 24 NH2 ARG A 12 1.398 -10.869 -3.425 1.00 0.00 N ATOM 0 H ARG A 12 -2.122 -6.663 0.481 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.374 -7.415 3.207 1.00 0.00 H new ATOM 0 HB2 ARG A 12 0.007 -9.315 2.584 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -1.727 -9.569 2.590 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -0.926 -10.847 0.796 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -1.661 -9.441 0.052 1.00 0.00 H new ATOM 0 HD2 ARG A 12 0.590 -8.437 -0.300 1.00 0.00 H new ATOM 0 HD3 ARG A 12 1.337 -9.821 0.471 1.00 0.00 H new ATOM 0 HE ARG A 12 -0.337 -10.757 -1.683 1.00 0.00 H new ATOM 0 HH11 ARG A 12 2.821 -9.079 -1.184 1.00 0.00 H new ATOM 0 HH12 ARG A 12 3.430 -9.624 -2.751 1.00 0.00 H new ATOM 0 HH21 ARG A 12 0.529 -11.361 -3.632 1.00 0.00 H new ATOM 0 HH22 ARG A 12 2.164 -10.882 -4.098 1.00 0.00 H new ATOM 38 N ALA A 13 1.262 -7.134 1.977 1.00 0.00 N ATOM 39 CA ALA A 13 2.579 -6.502 2.159 1.00 0.00 C ATOM 40 C ALA A 13 3.034 -5.312 1.262 1.00 0.00 C ATOM 41 O ALA A 13 3.193 -4.183 1.744 1.00 0.00 O ATOM 42 CB ALA A 13 3.441 -7.758 1.861 1.00 0.00 C ATOM 0 H ALA A 13 1.340 -8.106 1.677 1.00 0.00 H new ATOM 0 HA ALA A 13 2.630 -5.990 3.120 1.00 0.00 H new ATOM 0 HB1 ALA A 13 4.497 -7.502 1.944 1.00 0.00 H new ATOM 0 HB2 ALA A 13 3.200 -8.543 2.578 1.00 0.00 H new ATOM 0 HB3 ALA A 13 3.232 -8.112 0.851 1.00 0.00 H new ATOM 48 N LEU A 14 3.169 -5.567 -0.049 1.00 0.00 N ATOM 49 CA LEU A 14 3.375 -4.523 -1.074 1.00 0.00 C ATOM 50 C LEU A 14 2.110 -3.683 -1.373 1.00 0.00 C ATOM 51 O LEU A 14 2.240 -2.529 -1.767 1.00 0.00 O ATOM 52 CB LEU A 14 4.183 -5.056 -2.282 1.00 0.00 C ATOM 53 CG LEU A 14 3.487 -5.075 -3.672 1.00 0.00 C ATOM 54 CD1 LEU A 14 4.471 -4.686 -4.776 1.00 0.00 C ATOM 55 CD2 LEU A 14 2.760 -6.413 -3.852 1.00 0.00 C ATOM 0 H LEU A 14 3.138 -6.511 -0.434 1.00 0.00 H new ATOM 0 HA LEU A 14 4.029 -3.759 -0.653 1.00 0.00 H new ATOM 0 HB2 LEU A 14 5.088 -4.455 -2.370 1.00 0.00 H new ATOM 0 HB3 LEU A 14 4.497 -6.074 -2.051 1.00 0.00 H new ATOM 0 HG LEU A 14 2.711 -4.313 -3.741 1.00 0.00 H new ATOM 0 HD11 LEU A 14 3.963 -4.706 -5.740 1.00 0.00 H new ATOM 0 HD12 LEU A 14 4.852 -3.682 -4.587 1.00 0.00 H new ATOM 0 HD13 LEU A 14 5.301 -5.392 -4.789 1.00 0.00 H new ATOM 0 HD21 LEU A 14 2.270 -6.433 -4.825 1.00 0.00 H new ATOM 0 HD22 LEU A 14 3.480 -7.229 -3.792 1.00 0.00 H new ATOM 0 HD23 LEU A 14 2.013 -6.530 -3.067 1.00 0.00 H new ATOM 67 N ILE A 15 0.906 -4.269 -1.234 1.00 0.00 N ATOM 68 CA ILE A 15 -0.358 -3.510 -1.083 1.00 0.00 C ATOM 69 C ILE A 15 -0.231 -2.371 0.000 1.00 0.00 C ATOM 70 O ILE A 15 -0.618 -1.250 -0.289 1.00 0.00 O ATOM 71 CB ILE A 15 -1.540 -4.509 -0.843 1.00 0.00 C ATOM 72 CG1 ILE A 15 -1.763 -5.507 -2.036 1.00 0.00 C ATOM 73 CG2 ILE A 15 -2.868 -3.740 -0.571 1.00 0.00 C ATOM 74 CD1 ILE A 15 -1.006 -6.841 -1.924 1.00 0.00 C ATOM 0 H ILE A 15 0.778 -5.281 -1.223 1.00 0.00 H new ATOM 0 HA ILE A 15 -0.581 -2.975 -2.006 1.00 0.00 H new ATOM 0 HB ILE A 15 -1.257 -5.096 0.030 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -2.829 -5.718 -2.117 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -1.464 -5.015 -2.961 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -3.675 -4.454 -0.407 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -2.752 -3.115 0.314 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -3.107 -3.113 -1.430 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -1.226 -7.458 -2.795 1.00 0.00 H new ATOM 0 HD12 ILE A 15 0.066 -6.648 -1.877 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -1.320 -7.363 -1.020 1.00 0.00 H new ATOM 86 N LYS A 16 0.344 -2.618 1.184 1.00 0.00 N ATOM 87 CA LYS A 16 0.680 -1.552 2.170 1.00 0.00 C ATOM 88 C LYS A 16 1.888 -0.628 1.798 1.00 0.00 C ATOM 89 O LYS A 16 1.839 0.547 2.157 1.00 0.00 O ATOM 90 CB LYS A 16 0.626 -2.167 3.591 1.00 0.00 C ATOM 91 CG LYS A 16 -0.801 -2.335 4.210 1.00 0.00 C ATOM 92 CD LYS A 16 -2.026 -2.545 3.260 1.00 0.00 C ATOM 93 CE LYS A 16 -3.345 -2.917 3.966 1.00 0.00 C ATOM 94 NZ LYS A 16 -3.906 -1.814 4.771 1.00 0.00 N ATOM 0 H LYS A 16 0.594 -3.556 1.496 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.082 -0.774 2.143 1.00 0.00 H new ATOM 0 HB2 LYS A 16 1.105 -3.146 3.561 1.00 0.00 H new ATOM 0 HB3 LYS A 16 1.219 -1.542 4.259 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.765 -3.185 4.891 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.003 -1.451 4.814 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.183 -1.631 2.688 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -1.781 -3.330 2.545 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -4.077 -3.220 3.217 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -3.173 -3.778 4.612 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -4.847 -2.084 5.122 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -3.278 -1.618 5.577 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -3.989 -0.961 4.182 1.00 0.00 H new ATOM 108 N ARG A 17 2.931 -1.091 1.071 1.00 0.00 N ATOM 109 CA ARG A 17 3.877 -0.178 0.324 1.00 0.00 C ATOM 110 C ARG A 17 3.182 0.824 -0.691 1.00 0.00 C ATOM 111 O ARG A 17 3.309 2.051 -0.561 1.00 0.00 O ATOM 112 CB ARG A 17 4.968 -1.022 -0.417 1.00 0.00 C ATOM 113 CG ARG A 17 5.895 -1.925 0.433 1.00 0.00 C ATOM 114 CD ARG A 17 6.789 -1.161 1.420 1.00 0.00 C ATOM 115 NE ARG A 17 7.707 -2.078 2.141 1.00 0.00 N ATOM 116 CZ ARG A 17 8.580 -1.688 3.091 1.00 0.00 C ATOM 117 NH1 ARG A 17 8.725 -0.428 3.497 1.00 0.00 N ATOM 118 NH2 ARG A 17 9.338 -2.611 3.653 1.00 0.00 N ATOM 0 H ARG A 17 3.152 -2.082 0.975 1.00 0.00 H new ATOM 0 HA ARG A 17 4.330 0.453 1.088 1.00 0.00 H new ATOM 0 HB2 ARG A 17 4.461 -1.656 -1.145 1.00 0.00 H new ATOM 0 HB3 ARG A 17 5.598 -0.332 -0.979 1.00 0.00 H new ATOM 0 HG2 ARG A 17 5.282 -2.634 0.990 1.00 0.00 H new ATOM 0 HG3 ARG A 17 6.528 -2.508 -0.236 1.00 0.00 H new ATOM 0 HD2 ARG A 17 7.369 -0.411 0.882 1.00 0.00 H new ATOM 0 HD3 ARG A 17 6.167 -0.627 2.139 1.00 0.00 H new ATOM 0 HE ARG A 17 7.675 -3.069 1.902 1.00 0.00 H new ATOM 0 HH11 ARG A 17 8.155 0.310 3.083 1.00 0.00 H new ATOM 0 HH12 ARG A 17 9.406 -0.201 4.222 1.00 0.00 H new ATOM 0 HH21 ARG A 17 9.253 -3.586 3.365 1.00 0.00 H new ATOM 0 HH22 ARG A 17 10.009 -2.349 4.375 1.00 0.00 H new ATOM 132 N ILE A 18 2.392 0.296 -1.655 1.00 0.00 N ATOM 133 CA ILE A 18 1.540 1.116 -2.572 1.00 0.00 C ATOM 134 C ILE A 18 0.502 2.002 -1.817 1.00 0.00 C ATOM 135 O ILE A 18 0.431 3.173 -2.157 1.00 0.00 O ATOM 136 CB ILE A 18 0.941 0.338 -3.808 1.00 0.00 C ATOM 137 CG1 ILE A 18 -0.072 -0.783 -3.460 1.00 0.00 C ATOM 138 CG2 ILE A 18 2.062 -0.211 -4.729 1.00 0.00 C ATOM 139 CD1 ILE A 18 -1.559 -0.377 -3.289 1.00 0.00 C ATOM 0 H ILE A 18 2.322 -0.707 -1.825 1.00 0.00 H new ATOM 0 HA ILE A 18 2.240 1.812 -3.034 1.00 0.00 H new ATOM 0 HB ILE A 18 0.362 1.092 -4.342 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -0.018 -1.540 -4.243 1.00 0.00 H new ATOM 0 HG13 ILE A 18 0.256 -1.257 -2.535 1.00 0.00 H new ATOM 0 HG21 ILE A 18 1.615 -0.741 -5.570 1.00 0.00 H new ATOM 0 HG22 ILE A 18 2.665 0.617 -5.101 1.00 0.00 H new ATOM 0 HG23 ILE A 18 2.695 -0.895 -4.164 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -2.152 -1.259 -3.048 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -1.647 0.351 -2.482 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -1.925 0.063 -4.216 1.00 0.00 H new ATOM 151 N GLN A 19 -0.241 1.520 -0.792 1.00 0.00 N ATOM 152 CA GLN A 19 -1.197 2.369 -0.005 1.00 0.00 C ATOM 153 C GLN A 19 -0.519 3.428 0.919 1.00 0.00 C ATOM 154 O GLN A 19 -1.016 4.547 1.045 1.00 0.00 O ATOM 155 CB GLN A 19 -2.254 1.565 0.805 1.00 0.00 C ATOM 156 CG GLN A 19 -3.183 0.684 -0.053 1.00 0.00 C ATOM 157 CD GLN A 19 -4.368 0.052 0.689 1.00 0.00 C ATOM 158 OE1 GLN A 19 -4.249 -0.989 1.331 1.00 0.00 O ATOM 159 NE2 GLN A 19 -5.544 0.652 0.598 1.00 0.00 N ATOM 0 H GLN A 19 -0.204 0.549 -0.483 1.00 0.00 H new ATOM 0 HA GLN A 19 -1.721 2.909 -0.793 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -1.736 0.931 1.525 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -2.864 2.264 1.377 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -3.571 1.288 -0.873 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -2.589 -0.114 -0.498 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -5.636 1.516 0.064 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -6.359 0.251 1.062 1.00 0.00 H new ATOM 168 N ALA A 20 0.656 3.122 1.487 1.00 0.00 N ATOM 169 CA ALA A 20 1.592 4.170 2.013 1.00 0.00 C ATOM 170 C ALA A 20 1.861 5.367 1.027 1.00 0.00 C ATOM 171 O ALA A 20 1.788 6.520 1.460 1.00 0.00 O ATOM 172 CB ALA A 20 2.912 3.504 2.457 1.00 0.00 C ATOM 0 H ALA A 20 0.995 2.167 1.602 1.00 0.00 H new ATOM 0 HA ALA A 20 1.094 4.628 2.867 1.00 0.00 H new ATOM 0 HB1 ALA A 20 3.593 4.265 2.839 1.00 0.00 H new ATOM 0 HB2 ALA A 20 2.706 2.775 3.240 1.00 0.00 H new ATOM 0 HB3 ALA A 20 3.371 3.002 1.605 1.00 0.00 H new ATOM 178 N MET A 21 2.075 5.099 -0.282 1.00 0.00 N ATOM 179 CA MET A 21 1.976 6.150 -1.348 1.00 0.00 C ATOM 180 C MET A 21 0.527 6.680 -1.743 1.00 0.00 C ATOM 181 O MET A 21 0.358 7.886 -1.939 1.00 0.00 O ATOM 182 CB MET A 21 2.708 5.659 -2.634 1.00 0.00 C ATOM 183 CG MET A 21 4.193 5.270 -2.497 1.00 0.00 C ATOM 184 SD MET A 21 5.197 6.721 -2.096 1.00 0.00 S ATOM 185 CE MET A 21 5.641 6.410 -0.373 1.00 0.00 C ATOM 0 H MET A 21 2.316 4.173 -0.634 1.00 0.00 H new ATOM 0 HA MET A 21 2.451 7.017 -0.888 1.00 0.00 H new ATOM 0 HB2 MET A 21 2.167 4.795 -3.021 1.00 0.00 H new ATOM 0 HB3 MET A 21 2.633 6.445 -3.386 1.00 0.00 H new ATOM 0 HG2 MET A 21 4.307 4.516 -1.718 1.00 0.00 H new ATOM 0 HG3 MET A 21 4.545 4.823 -3.427 1.00 0.00 H new ATOM 0 HE1 MET A 21 6.259 7.228 -0.003 1.00 0.00 H new ATOM 0 HE2 MET A 21 4.735 6.339 0.229 1.00 0.00 H new ATOM 0 HE3 MET A 21 6.197 5.475 -0.304 1.00 0.00 H new ATOM 195 N ILE A 22 -0.460 5.779 -1.946 1.00 0.00 N ATOM 196 CA ILE A 22 -1.816 6.079 -2.533 1.00 0.00 C ATOM 197 C ILE A 22 -2.894 6.790 -1.619 1.00 0.00 C ATOM 198 O ILE A 22 -3.158 7.970 -1.880 1.00 0.00 O ATOM 199 CB ILE A 22 -2.117 4.843 -3.497 1.00 0.00 C ATOM 200 CG1 ILE A 22 -1.220 4.885 -4.794 1.00 0.00 C ATOM 201 CG2 ILE A 22 -3.563 4.532 -3.964 1.00 0.00 C ATOM 202 CD1 ILE A 22 -0.619 3.538 -5.203 1.00 0.00 C ATOM 0 H ILE A 22 -0.348 4.794 -1.705 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.866 6.974 -3.153 1.00 0.00 H new ATOM 0 HB ILE A 22 -1.882 4.038 -2.801 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -1.819 5.266 -5.621 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -0.409 5.596 -4.635 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -3.556 3.655 -4.612 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -4.192 4.336 -3.095 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -3.959 5.386 -4.514 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -0.019 3.666 -6.104 1.00 0.00 H new ATOM 0 HD12 ILE A 22 0.011 3.161 -4.398 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -1.421 2.826 -5.399 1.00 0.00 H new ATOM 214 N PRO A 23 -3.412 6.221 -0.493 1.00 0.00 N ATOM 215 CA PRO A 23 -4.363 6.928 0.430 1.00 0.00 C ATOM 216 C PRO A 23 -4.028 6.948 1.969 1.00 0.00 C ATOM 217 O PRO A 23 -4.883 7.332 2.772 1.00 0.00 O ATOM 218 CB PRO A 23 -5.668 6.174 0.106 1.00 0.00 C ATOM 219 CG PRO A 23 -5.262 4.745 -0.280 1.00 0.00 C ATOM 220 CD PRO A 23 -3.745 4.800 -0.463 1.00 0.00 C ATOM 0 HA PRO A 23 -4.362 8.004 0.257 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -6.336 6.168 0.967 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -6.204 6.659 -0.710 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -5.540 4.032 0.496 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -5.759 4.428 -1.197 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -3.232 4.293 0.354 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -3.442 4.305 -1.386 1.00 0.00 H new ATOM 228 N LYS A 24 -2.790 6.576 2.364 1.00 0.00 N ATOM 229 CA LYS A 24 -2.325 6.497 3.779 1.00 0.00 C ATOM 230 C LYS A 24 -3.137 5.480 4.655 1.00 0.00 C ATOM 231 O LYS A 24 -3.700 5.833 5.697 1.00 0.00 O ATOM 232 CB LYS A 24 -2.083 7.903 4.424 1.00 0.00 C ATOM 233 CG LYS A 24 -0.811 8.667 3.956 1.00 0.00 C ATOM 234 CD LYS A 24 -0.986 9.841 2.958 1.00 0.00 C ATOM 235 CE LYS A 24 -1.490 9.545 1.529 1.00 0.00 C ATOM 236 NZ LYS A 24 -0.696 8.524 0.815 1.00 0.00 N ATOM 0 H LYS A 24 -2.064 6.315 1.697 1.00 0.00 H new ATOM 0 HA LYS A 24 -1.331 6.051 3.747 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -2.952 8.528 4.218 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -2.029 7.778 5.505 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -0.311 9.056 4.843 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -0.136 7.942 3.502 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -1.676 10.554 3.408 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -0.022 10.342 2.869 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -2.527 9.214 1.581 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -1.479 10.469 0.951 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -0.335 8.924 -0.074 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 0.103 8.227 1.410 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -1.296 7.701 0.606 1.00 0.00 H new ATOM 250 N GLY A 25 -3.150 4.207 4.214 1.00 0.00 N ATOM 251 CA GLY A 25 -3.768 3.109 4.982 1.00 0.00 C ATOM 252 C GLY A 25 -3.554 1.768 4.279 1.00 0.00 C ATOM 253 O GLY A 25 -2.423 1.231 4.311 1.00 0.00 O ATOM 254 OXT GLY A 25 -4.524 1.236 3.697 1.00 0.00 O ATOM 0 H GLY A 25 -2.739 3.914 3.328 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.339 3.073 5.983 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -4.835 3.297 5.100 1.00 0.00 H new TER 258 GLY A 25