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= -0.427 USER MOD Single : A 16 LYS NZ :NH3+ -175:sc= 0.0348 (180deg=0.0235) USER MOD Single : A 19 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ -121:sc=-0.00469 (180deg=-0.0761) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 11 -5.406 -8.370 -0.166 1.00 0.00 N ATOM 2 CA CYS A 11 -4.878 -7.118 0.417 1.00 0.00 C ATOM 3 C CYS A 11 -3.813 -7.464 1.489 1.00 0.00 C ATOM 4 O CYS A 11 -4.151 -7.985 2.559 1.00 0.00 O ATOM 5 CB CYS A 11 -6.052 -6.280 0.969 1.00 0.00 C ATOM 6 SG CYS A 11 -5.464 -4.680 1.617 1.00 0.00 S ATOM 0 HA CYS A 11 -4.381 -6.509 -0.339 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -6.785 -6.110 0.180 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -6.558 -6.833 1.760 1.00 0.00 H new ATOM 0 HG CYS A 11 -6.473 -3.998 2.071 1.00 0.00 H new ATOM 14 N ARG A 12 -2.524 -7.198 1.182 1.00 0.00 N ATOM 15 CA ARG A 12 -1.383 -7.632 2.034 1.00 0.00 C ATOM 16 C ARG A 12 -0.174 -6.650 2.118 1.00 0.00 C ATOM 17 O ARG A 12 -0.331 -5.461 2.398 1.00 0.00 O ATOM 18 CB ARG A 12 -1.121 -9.191 1.978 1.00 0.00 C ATOM 19 CG ARG A 12 -0.958 -9.900 0.607 1.00 0.00 C ATOM 20 CD ARG A 12 0.361 -9.624 -0.135 1.00 0.00 C ATOM 21 NE ARG A 12 0.440 -10.372 -1.414 1.00 0.00 N ATOM 22 CZ ARG A 12 1.540 -10.431 -2.193 1.00 0.00 C ATOM 23 NH1 ARG A 12 2.700 -9.853 -1.887 1.00 0.00 N ATOM 24 NH2 ARG A 12 1.463 -11.104 -3.325 1.00 0.00 N ATOM 0 H ARG A 12 -2.242 -6.683 0.348 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.708 -7.512 3.067 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -0.218 -9.389 2.555 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -1.946 -9.678 2.499 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -1.048 -10.975 0.762 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -1.785 -9.600 -0.037 1.00 0.00 H new ATOM 0 HD2 ARG A 12 0.450 -8.556 -0.332 1.00 0.00 H new ATOM 0 HD3 ARG A 12 1.201 -9.902 0.501 1.00 0.00 H new ATOM 0 HE ARG A 12 -0.392 -10.874 -1.725 1.00 0.00 H new ATOM 0 HH11 ARG A 12 2.794 -9.327 -1.018 1.00 0.00 H new ATOM 0 HH12 ARG A 12 3.494 -9.936 -2.521 1.00 0.00 H new ATOM 0 HH21 ARG A 12 0.590 -11.560 -3.589 1.00 0.00 H new ATOM 0 HH22 ARG A 12 2.277 -11.168 -3.937 1.00 0.00 H new ATOM 38 N ALA A 13 1.023 -7.200 1.944 1.00 0.00 N ATOM 39 CA ALA A 13 2.326 -6.555 2.184 1.00 0.00 C ATOM 40 C ALA A 13 2.834 -5.394 1.284 1.00 0.00 C ATOM 41 O ALA A 13 3.012 -4.266 1.762 1.00 0.00 O ATOM 42 CB ALA A 13 3.214 -7.807 1.993 1.00 0.00 C ATOM 0 H ALA A 13 1.125 -8.160 1.614 1.00 0.00 H new ATOM 0 HA ALA A 13 2.308 -6.010 3.128 1.00 0.00 H new ATOM 0 HB1 ALA A 13 4.260 -7.536 2.134 1.00 0.00 H new ATOM 0 HB2 ALA A 13 2.934 -8.566 2.723 1.00 0.00 H new ATOM 0 HB3 ALA A 13 3.074 -8.202 0.987 1.00 0.00 H new ATOM 48 N LEU A 14 3.007 -5.664 -0.023 1.00 0.00 N ATOM 49 CA LEU A 14 3.259 -4.615 -1.038 1.00 0.00 C ATOM 50 C LEU A 14 2.013 -3.737 -1.321 1.00 0.00 C ATOM 51 O LEU A 14 2.178 -2.572 -1.660 1.00 0.00 O ATOM 52 CB LEU A 14 3.994 -5.176 -2.281 1.00 0.00 C ATOM 53 CG LEU A 14 3.203 -5.313 -3.612 1.00 0.00 C ATOM 54 CD1 LEU A 14 4.119 -5.090 -4.817 1.00 0.00 C ATOM 55 CD2 LEU A 14 2.433 -6.637 -3.632 1.00 0.00 C ATOM 0 H LEU A 14 2.977 -6.608 -0.407 1.00 0.00 H new ATOM 0 HA LEU A 14 3.966 -3.902 -0.614 1.00 0.00 H new ATOM 0 HB2 LEU A 14 4.856 -4.537 -2.472 1.00 0.00 H new ATOM 0 HB3 LEU A 14 4.379 -6.162 -2.021 1.00 0.00 H new ATOM 0 HG LEU A 14 2.450 -4.528 -3.681 1.00 0.00 H new ATOM 0 HD11 LEU A 14 3.542 -5.191 -5.736 1.00 0.00 H new ATOM 0 HD12 LEU A 14 4.549 -4.090 -4.767 1.00 0.00 H new ATOM 0 HD13 LEU A 14 4.919 -5.830 -4.808 1.00 0.00 H new ATOM 0 HD21 LEU A 14 1.882 -6.723 -4.569 1.00 0.00 H new ATOM 0 HD22 LEU A 14 3.134 -7.467 -3.546 1.00 0.00 H new ATOM 0 HD23 LEU A 14 1.734 -6.664 -2.796 1.00 0.00 H new ATOM 67 N ILE A 15 0.794 -4.308 -1.212 1.00 0.00 N ATOM 68 CA ILE A 15 -0.470 -3.550 -1.075 1.00 0.00 C ATOM 69 C ILE A 15 -0.377 -2.449 0.041 1.00 0.00 C ATOM 70 O ILE A 15 -0.742 -1.316 -0.235 1.00 0.00 O ATOM 71 CB ILE A 15 -1.668 -4.545 -0.912 1.00 0.00 C ATOM 72 CG1 ILE A 15 -1.821 -5.534 -2.126 1.00 0.00 C ATOM 73 CG2 ILE A 15 -3.002 -3.762 -0.715 1.00 0.00 C ATOM 74 CD1 ILE A 15 -1.105 -6.886 -1.957 1.00 0.00 C ATOM 0 H ILE A 15 0.658 -5.319 -1.217 1.00 0.00 H new ATOM 0 HA ILE A 15 -0.657 -2.985 -1.988 1.00 0.00 H new ATOM 0 HB ILE A 15 -1.447 -5.145 -0.029 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -2.882 -5.720 -2.292 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -1.438 -5.047 -3.023 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -3.825 -4.468 -0.603 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -2.932 -3.142 0.179 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -3.183 -3.128 -1.583 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -1.269 -7.498 -2.844 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -0.036 -6.718 -1.824 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -1.502 -7.401 -1.083 1.00 0.00 H new ATOM 86 N LYS A 16 0.142 -2.732 1.246 1.00 0.00 N ATOM 87 CA LYS A 16 0.437 -1.678 2.256 1.00 0.00 C ATOM 88 C LYS A 16 1.645 -0.737 1.949 1.00 0.00 C ATOM 89 O LYS A 16 1.574 0.423 2.350 1.00 0.00 O ATOM 90 CB LYS A 16 0.330 -2.252 3.689 1.00 0.00 C ATOM 91 CG LYS A 16 -1.087 -2.707 4.172 1.00 0.00 C ATOM 92 CD LYS A 16 -2.354 -2.241 3.383 1.00 0.00 C ATOM 93 CE LYS A 16 -3.690 -2.624 4.053 1.00 0.00 C ATOM 94 NZ LYS A 16 -3.981 -1.820 5.257 1.00 0.00 N ATOM 0 H LYS A 16 0.369 -3.678 1.554 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.355 -0.933 2.176 1.00 0.00 H new ATOM 0 HB2 LYS A 16 1.003 -3.107 3.762 1.00 0.00 H new ATOM 0 HB3 LYS A 16 0.698 -1.497 4.384 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -1.093 -3.797 4.186 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.203 -2.374 5.203 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.317 -1.158 3.264 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.325 -2.673 2.383 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -4.500 -2.499 3.334 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -3.665 -3.679 4.324 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -4.845 -2.177 5.712 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -3.185 -1.891 5.922 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -4.118 -0.825 4.986 1.00 0.00 H new ATOM 108 N ARG A 17 2.716 -1.169 1.246 1.00 0.00 N ATOM 109 CA ARG A 17 3.709 -0.226 0.627 1.00 0.00 C ATOM 110 C ARG A 17 3.119 0.751 -0.478 1.00 0.00 C ATOM 111 O ARG A 17 3.252 1.977 -0.366 1.00 0.00 O ATOM 112 CB ARG A 17 4.900 -1.056 0.073 1.00 0.00 C ATOM 113 CG ARG A 17 6.274 -0.364 0.126 1.00 0.00 C ATOM 114 CD ARG A 17 6.963 -0.642 1.466 1.00 0.00 C ATOM 115 NE ARG A 17 8.245 0.097 1.589 1.00 0.00 N ATOM 116 CZ ARG A 17 9.039 0.067 2.678 1.00 0.00 C ATOM 117 NH1 ARG A 17 8.768 -0.634 3.778 1.00 0.00 N ATOM 118 NH2 ARG A 17 10.151 0.777 2.654 1.00 0.00 N ATOM 0 H ARG A 17 2.925 -2.155 1.087 1.00 0.00 H new ATOM 0 HA ARG A 17 4.037 0.449 1.418 1.00 0.00 H new ATOM 0 HB2 ARG A 17 4.961 -1.989 0.633 1.00 0.00 H new ATOM 0 HB3 ARG A 17 4.685 -1.319 -0.963 1.00 0.00 H new ATOM 0 HG2 ARG A 17 6.899 -0.721 -0.692 1.00 0.00 H new ATOM 0 HG3 ARG A 17 6.152 0.710 -0.011 1.00 0.00 H new ATOM 0 HD2 ARG A 17 6.299 -0.357 2.282 1.00 0.00 H new ATOM 0 HD3 ARG A 17 7.149 -1.712 1.565 1.00 0.00 H new ATOM 0 HE ARG A 17 8.545 0.665 0.797 1.00 0.00 H new ATOM 0 HH11 ARG A 17 7.916 -1.192 3.830 1.00 0.00 H new ATOM 0 HH12 ARG A 17 9.413 -0.613 4.568 1.00 0.00 H new ATOM 0 HH21 ARG A 17 10.387 1.327 1.828 1.00 0.00 H new ATOM 0 HH22 ARG A 17 10.774 0.776 3.462 1.00 0.00 H new ATOM 132 N ILE A 18 2.428 0.220 -1.520 1.00 0.00 N ATOM 133 CA ILE A 18 1.606 1.044 -2.469 1.00 0.00 C ATOM 134 C ILE A 18 0.559 1.955 -1.748 1.00 0.00 C ATOM 135 O ILE A 18 0.528 3.130 -2.080 1.00 0.00 O ATOM 136 CB ILE A 18 1.015 0.271 -3.712 1.00 0.00 C ATOM 137 CG1 ILE A 18 -0.055 -0.800 -3.376 1.00 0.00 C ATOM 138 CG2 ILE A 18 2.138 -0.338 -4.591 1.00 0.00 C ATOM 139 CD1 ILE A 18 -1.533 -0.339 -3.271 1.00 0.00 C ATOM 0 H ILE A 18 2.419 -0.778 -1.732 1.00 0.00 H new ATOM 0 HA ILE A 18 2.337 1.715 -2.919 1.00 0.00 H new ATOM 0 HB ILE A 18 0.487 1.039 -4.277 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -0.000 -1.578 -4.137 1.00 0.00 H new ATOM 0 HG13 ILE A 18 0.220 -1.262 -2.428 1.00 0.00 H new ATOM 0 HG21 ILE A 18 1.694 -0.862 -5.437 1.00 0.00 H new ATOM 0 HG22 ILE A 18 2.786 0.459 -4.957 1.00 0.00 H new ATOM 0 HG23 ILE A 18 2.725 -1.039 -3.997 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -2.165 -1.194 -3.031 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -1.625 0.411 -2.486 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -1.849 0.090 -4.222 1.00 0.00 H new ATOM 151 N GLN A 19 -0.228 1.479 -0.754 1.00 0.00 N ATOM 152 CA GLN A 19 -1.185 2.343 0.016 1.00 0.00 C ATOM 153 C GLN A 19 -0.513 3.379 0.971 1.00 0.00 C ATOM 154 O GLN A 19 -0.993 4.505 1.103 1.00 0.00 O ATOM 155 CB GLN A 19 -2.280 1.551 0.784 1.00 0.00 C ATOM 156 CG GLN A 19 -3.207 0.710 -0.116 1.00 0.00 C ATOM 157 CD GLN A 19 -4.381 0.030 0.596 1.00 0.00 C ATOM 158 OE1 GLN A 19 -4.255 -1.061 1.145 1.00 0.00 O ATOM 159 NE2 GLN A 19 -5.553 0.643 0.580 1.00 0.00 N ATOM 0 H GLN A 19 -0.227 0.503 -0.459 1.00 0.00 H new ATOM 0 HA GLN A 19 -1.672 2.908 -0.779 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -1.796 0.891 1.504 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -2.887 2.254 1.354 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -3.605 1.354 -0.900 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -2.609 -0.058 -0.607 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -5.648 1.549 0.122 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -6.361 0.210 1.026 1.00 0.00 H new ATOM 168 N ALA A 20 0.643 3.041 1.560 1.00 0.00 N ATOM 169 CA ALA A 20 1.590 4.056 2.126 1.00 0.00 C ATOM 170 C ALA A 20 1.903 5.270 1.173 1.00 0.00 C ATOM 171 O ALA A 20 1.837 6.416 1.626 1.00 0.00 O ATOM 172 CB ALA A 20 2.886 3.344 2.579 1.00 0.00 C ATOM 0 H ALA A 20 0.959 2.077 1.665 1.00 0.00 H new ATOM 0 HA ALA A 20 1.088 4.510 2.980 1.00 0.00 H new ATOM 0 HB1 ALA A 20 3.579 4.077 2.992 1.00 0.00 H new ATOM 0 HB2 ALA A 20 2.646 2.602 3.341 1.00 0.00 H new ATOM 0 HB3 ALA A 20 3.348 2.850 1.724 1.00 0.00 H new ATOM 178 N MET A 21 2.142 5.024 -0.135 1.00 0.00 N ATOM 179 CA MET A 21 2.085 6.090 -1.188 1.00 0.00 C ATOM 180 C MET A 21 0.655 6.644 -1.616 1.00 0.00 C ATOM 181 O MET A 21 0.506 7.855 -1.796 1.00 0.00 O ATOM 182 CB MET A 21 2.836 5.604 -2.467 1.00 0.00 C ATOM 183 CG MET A 21 4.303 5.168 -2.301 1.00 0.00 C ATOM 184 SD MET A 21 5.315 6.566 -1.772 1.00 0.00 S ATOM 185 CE MET A 21 6.911 5.754 -1.557 1.00 0.00 C ATOM 0 H MET A 21 2.377 4.100 -0.497 1.00 0.00 H new ATOM 0 HA MET A 21 2.563 6.940 -0.701 1.00 0.00 H new ATOM 0 HB2 MET A 21 2.280 4.765 -2.886 1.00 0.00 H new ATOM 0 HB3 MET A 21 2.804 6.408 -3.203 1.00 0.00 H new ATOM 0 HG2 MET A 21 4.370 4.364 -1.568 1.00 0.00 H new ATOM 0 HG3 MET A 21 4.681 4.773 -3.244 1.00 0.00 H new ATOM 0 HE1 MET A 21 7.650 6.485 -1.230 1.00 0.00 H new ATOM 0 HE2 MET A 21 6.821 4.968 -0.807 1.00 0.00 H new ATOM 0 HE3 MET A 21 7.227 5.317 -2.504 1.00 0.00 H new ATOM 195 N ILE A 22 -0.336 5.758 -1.863 1.00 0.00 N ATOM 196 CA ILE A 22 -1.669 6.085 -2.484 1.00 0.00 C ATOM 197 C ILE A 22 -2.764 6.801 -1.594 1.00 0.00 C ATOM 198 O ILE A 22 -3.001 7.988 -1.847 1.00 0.00 O ATOM 199 CB ILE A 22 -1.961 4.863 -3.469 1.00 0.00 C ATOM 200 CG1 ILE A 22 -1.018 4.895 -4.734 1.00 0.00 C ATOM 201 CG2 ILE A 22 -3.397 4.595 -3.988 1.00 0.00 C ATOM 202 CD1 ILE A 22 -0.451 3.534 -5.148 1.00 0.00 C ATOM 0 H ILE A 22 -0.243 4.768 -1.636 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.686 6.988 -3.094 1.00 0.00 H new ATOM 0 HB ILE A 22 -1.766 4.045 -2.776 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -1.574 5.312 -5.574 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -0.188 5.573 -4.534 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -3.390 3.724 -4.643 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -4.060 4.409 -3.143 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -3.751 5.464 -4.543 1.00 0.00 H new ATOM 0 HD11 ILE A 22 0.184 3.656 -6.025 1.00 0.00 H new ATOM 0 HD12 ILE A 22 0.137 3.120 -4.329 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -1.270 2.855 -5.385 1.00 0.00 H new ATOM 214 N PRO A 23 -3.327 6.226 -0.492 1.00 0.00 N ATOM 215 CA PRO A 23 -4.297 6.937 0.408 1.00 0.00 C ATOM 216 C PRO A 23 -4.010 6.933 1.957 1.00 0.00 C ATOM 217 O PRO A 23 -4.887 7.311 2.739 1.00 0.00 O ATOM 218 CB PRO A 23 -5.600 6.204 0.034 1.00 0.00 C ATOM 219 CG PRO A 23 -5.201 4.773 -0.350 1.00 0.00 C ATOM 220 CD PRO A 23 -3.679 4.810 -0.491 1.00 0.00 C ATOM 0 HA PRO A 23 -4.277 8.015 0.248 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -6.297 6.201 0.872 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -6.101 6.703 -0.796 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -5.509 4.059 0.414 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -5.676 4.468 -1.282 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -3.195 4.285 0.332 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -3.357 4.324 -1.412 1.00 0.00 H new ATOM 228 N LYS A 24 -2.787 6.548 2.384 1.00 0.00 N ATOM 229 CA LYS A 24 -2.366 6.448 3.811 1.00 0.00 C ATOM 230 C LYS A 24 -3.204 5.416 4.641 1.00 0.00 C ATOM 231 O LYS A 24 -3.812 5.752 5.663 1.00 0.00 O ATOM 232 CB LYS A 24 -2.144 7.844 4.485 1.00 0.00 C ATOM 233 CG LYS A 24 -0.854 8.611 4.076 1.00 0.00 C ATOM 234 CD LYS A 24 -0.983 9.787 3.072 1.00 0.00 C ATOM 235 CE LYS A 24 -1.419 9.496 1.620 1.00 0.00 C ATOM 236 NZ LYS A 24 -0.604 8.467 0.943 1.00 0.00 N ATOM 0 H LYS A 24 -2.043 6.291 1.735 1.00 0.00 H new ATOM 0 HA LYS A 24 -1.370 6.005 3.807 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -3.003 8.474 4.257 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -2.130 7.703 5.566 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -0.396 9.000 4.986 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -0.157 7.887 3.652 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -1.694 10.499 3.491 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -0.016 10.289 3.029 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -2.461 9.176 1.622 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -1.370 10.420 1.045 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -0.169 8.874 0.090 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 0.142 8.135 1.587 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -1.210 7.666 0.674 1.00 0.00 H new ATOM 250 N GLY A 25 -3.188 4.148 4.185 1.00 0.00 N ATOM 251 CA GLY A 25 -3.824 3.034 4.914 1.00 0.00 C ATOM 252 C GLY A 25 -3.435 1.690 4.295 1.00 0.00 C ATOM 253 O GLY A 25 -2.268 1.262 4.441 1.00 0.00 O ATOM 254 OXT GLY A 25 -4.303 1.046 3.667 1.00 0.00 O ATOM 0 H GLY A 25 -2.740 3.870 3.312 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.522 3.059 5.961 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -4.908 3.150 4.892 1.00 0.00 H new TER 258 GLY A 25