USER MOD reduce.3.24.130724 H: found=0, std=0, add=138, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 138 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 1 TYR N :NH3+ -156:sc= 0.865 (180deg=-0.339) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 5.580 1.251 4.522 1.00 0.00 N ATOM 2 CA TYR A 1 6.743 1.677 5.359 1.00 0.00 C ATOM 3 C TYR A 1 8.020 1.070 4.793 1.00 0.00 C ATOM 4 O TYR A 1 8.346 1.295 3.656 1.00 0.00 O ATOM 5 CB TYR A 1 6.456 1.156 6.777 1.00 0.00 C ATOM 6 CG TYR A 1 4.975 1.201 7.055 1.00 0.00 C ATOM 7 CD1 TYR A 1 4.162 0.150 6.623 1.00 0.00 C ATOM 8 CD2 TYR A 1 4.416 2.285 7.739 1.00 0.00 C ATOM 9 CE1 TYR A 1 2.790 0.178 6.871 1.00 0.00 C ATOM 10 CE2 TYR A 1 3.039 2.317 7.988 1.00 0.00 C ATOM 11 CZ TYR A 1 2.225 1.262 7.554 1.00 0.00 C ATOM 12 OH TYR A 1 0.867 1.290 7.796 1.00 0.00 O ATOM 0 H1 TYR A 1 4.808 1.940 4.624 1.00 0.00 H new ATOM 0 H2 TYR A 1 5.870 1.201 3.525 1.00 0.00 H new ATOM 0 H3 TYR A 1 5.252 0.315 4.834 1.00 0.00 H new ATOM 0 HA TYR A 1 6.876 2.759 5.369 1.00 0.00 H new ATOM 0 HB2 TYR A 1 6.822 0.134 6.879 1.00 0.00 H new ATOM 0 HB3 TYR A 1 6.990 1.760 7.510 1.00 0.00 H new ATOM 0 HD1 TYR A 1 4.597 -0.686 6.096 1.00 0.00 H new ATOM 0 HD2 TYR A 1 5.046 3.096 8.074 1.00 0.00 H new ATOM 0 HE1 TYR A 1 2.164 -0.636 6.537 1.00 0.00 H new ATOM 0 HE2 TYR A 1 2.604 3.154 8.514 1.00 0.00 H new ATOM 0 HH TYR A 1 0.638 2.110 8.281 1.00 0.00 H new ATOM 24 N LEU A 2 8.759 0.310 5.551 1.00 0.00 N ATOM 25 CA LEU A 2 9.986 -0.275 4.989 1.00 0.00 C ATOM 26 C LEU A 2 9.669 -1.002 3.694 1.00 0.00 C ATOM 27 O LEU A 2 10.527 -1.252 2.892 1.00 0.00 O ATOM 28 CB LEU A 2 10.502 -1.204 6.055 1.00 0.00 C ATOM 29 CG LEU A 2 11.203 -0.341 7.087 1.00 0.00 C ATOM 30 CD1 LEU A 2 10.310 -0.184 8.308 1.00 0.00 C ATOM 31 CD2 LEU A 2 12.524 -0.986 7.496 1.00 0.00 C ATOM 0 H LEU A 2 8.562 0.076 6.524 1.00 0.00 H new ATOM 0 HA LEU A 2 10.736 0.473 4.734 1.00 0.00 H new ATOM 0 HB2 LEU A 2 9.684 -1.763 6.510 1.00 0.00 H new ATOM 0 HB3 LEU A 2 11.190 -1.935 5.631 1.00 0.00 H new ATOM 0 HG LEU A 2 11.406 0.639 6.656 1.00 0.00 H new ATOM 0 HD11 LEU A 2 10.813 0.436 9.050 1.00 0.00 H new ATOM 0 HD12 LEU A 2 9.373 0.289 8.015 1.00 0.00 H new ATOM 0 HD13 LEU A 2 10.103 -1.165 8.736 1.00 0.00 H new ATOM 0 HD21 LEU A 2 13.021 -0.360 8.237 1.00 0.00 H new ATOM 0 HD22 LEU A 2 12.332 -1.970 7.923 1.00 0.00 H new ATOM 0 HD23 LEU A 2 13.165 -1.089 6.620 1.00 0.00 H new ATOM 43 N ARG A 3 8.439 -1.320 3.458 1.00 0.00 N ATOM 44 CA ARG A 3 8.119 -1.985 2.185 1.00 0.00 C ATOM 45 C ARG A 3 8.616 -1.089 1.055 1.00 0.00 C ATOM 46 O ARG A 3 9.226 -1.545 0.108 1.00 0.00 O ATOM 47 CB ARG A 3 6.599 -2.113 2.181 1.00 0.00 C ATOM 48 CG ARG A 3 6.209 -3.439 2.823 1.00 0.00 C ATOM 49 CD ARG A 3 6.592 -3.416 4.297 1.00 0.00 C ATOM 50 NE ARG A 3 7.982 -3.952 4.342 1.00 0.00 N ATOM 51 CZ ARG A 3 8.225 -5.085 4.942 1.00 0.00 C ATOM 52 NH1 ARG A 3 8.131 -5.169 6.241 1.00 0.00 N ATOM 53 NH2 ARG A 3 8.563 -6.135 4.243 1.00 0.00 N ATOM 0 H ARG A 3 7.651 -1.151 4.083 1.00 0.00 H new ATOM 0 HA ARG A 3 8.583 -2.963 2.060 1.00 0.00 H new ATOM 0 HB2 ARG A 3 6.150 -1.284 2.728 1.00 0.00 H new ATOM 0 HB3 ARG A 3 6.220 -2.064 1.160 1.00 0.00 H new ATOM 0 HG2 ARG A 3 5.137 -3.607 2.716 1.00 0.00 H new ATOM 0 HG3 ARG A 3 6.712 -4.263 2.317 1.00 0.00 H new ATOM 0 HD2 ARG A 3 6.546 -2.405 4.701 1.00 0.00 H new ATOM 0 HD3 ARG A 3 5.913 -4.028 4.891 1.00 0.00 H new ATOM 0 HE ARG A 3 8.743 -3.433 3.904 1.00 0.00 H new ATOM 0 HH11 ARG A 3 7.868 -4.349 6.787 1.00 0.00 H new ATOM 0 HH12 ARG A 3 8.321 -6.055 6.710 1.00 0.00 H new ATOM 0 HH21 ARG A 3 8.637 -6.070 3.228 1.00 0.00 H new ATOM 0 HH22 ARG A 3 8.753 -7.021 4.712 1.00 0.00 H new ATOM 67 N ARG A 4 8.375 0.192 1.157 1.00 0.00 N ATOM 68 CA ARG A 4 8.852 1.114 0.102 1.00 0.00 C ATOM 69 C ARG A 4 10.209 1.724 0.476 1.00 0.00 C ATOM 70 O ARG A 4 10.952 2.174 -0.375 1.00 0.00 O ATOM 71 CB ARG A 4 7.766 2.190 -0.021 1.00 0.00 C ATOM 72 CG ARG A 4 7.934 3.228 1.092 1.00 0.00 C ATOM 73 CD ARG A 4 6.613 3.401 1.846 1.00 0.00 C ATOM 74 NE ARG A 4 7.015 3.736 3.241 1.00 0.00 N ATOM 75 CZ ARG A 4 6.329 4.605 3.929 1.00 0.00 C ATOM 76 NH1 ARG A 4 5.027 4.617 3.852 1.00 0.00 N ATOM 77 NH2 ARG A 4 6.946 5.459 4.698 1.00 0.00 N ATOM 0 H ARG A 4 7.869 0.632 1.926 1.00 0.00 H new ATOM 0 HA ARG A 4 9.010 0.599 -0.846 1.00 0.00 H new ATOM 0 HB2 ARG A 4 7.830 2.675 -0.995 1.00 0.00 H new ATOM 0 HB3 ARG A 4 6.779 1.732 0.043 1.00 0.00 H new ATOM 0 HG2 ARG A 4 8.717 2.912 1.781 1.00 0.00 H new ATOM 0 HG3 ARG A 4 8.248 4.182 0.668 1.00 0.00 H new ATOM 0 HD2 ARG A 4 6.007 4.194 1.407 1.00 0.00 H new ATOM 0 HD3 ARG A 4 6.016 2.489 1.814 1.00 0.00 H new ATOM 0 HE ARG A 4 7.829 3.284 3.659 1.00 0.00 H new ATOM 0 HH11 ARG A 4 4.545 3.946 3.253 1.00 0.00 H new ATOM 0 HH12 ARG A 4 4.491 5.297 4.391 1.00 0.00 H new ATOM 0 HH21 ARG A 4 7.964 5.446 4.760 1.00 0.00 H new ATOM 0 HH22 ARG A 4 6.410 6.140 5.237 1.00 0.00 H new ATOM 91 N PHE A 5 10.538 1.740 1.736 1.00 0.00 N ATOM 92 CA PHE A 5 11.820 2.304 2.178 1.00 0.00 C ATOM 93 C PHE A 5 12.935 1.289 1.930 1.00 0.00 C ATOM 94 O PHE A 5 14.106 1.612 1.934 1.00 0.00 O ATOM 95 CB PHE A 5 11.575 2.555 3.669 1.00 0.00 C ATOM 96 CG PHE A 5 12.720 2.032 4.513 1.00 0.00 C ATOM 97 CD1 PHE A 5 12.951 0.654 4.582 1.00 0.00 C ATOM 98 CD2 PHE A 5 13.538 2.918 5.223 1.00 0.00 C ATOM 99 CE1 PHE A 5 14.004 0.157 5.361 1.00 0.00 C ATOM 100 CE2 PHE A 5 14.590 2.423 6.005 1.00 0.00 C ATOM 101 CZ PHE A 5 14.821 1.043 6.075 1.00 0.00 C ATOM 0 H PHE A 5 9.952 1.375 2.487 1.00 0.00 H new ATOM 0 HA PHE A 5 12.130 3.209 1.656 1.00 0.00 H new ATOM 0 HB2 PHE A 5 11.450 3.624 3.844 1.00 0.00 H new ATOM 0 HB3 PHE A 5 10.646 2.072 3.973 1.00 0.00 H new ATOM 0 HD1 PHE A 5 12.317 -0.027 4.034 1.00 0.00 H new ATOM 0 HD2 PHE A 5 13.359 3.982 5.168 1.00 0.00 H new ATOM 0 HE1 PHE A 5 14.185 -0.906 5.411 1.00 0.00 H new ATOM 0 HE2 PHE A 5 15.223 3.105 6.554 1.00 0.00 H new ATOM 0 HZ PHE A 5 15.630 0.662 6.680 1.00 0.00 H new ATOM 111 N PHE A 6 12.565 0.061 1.734 1.00 0.00 N ATOM 112 CA PHE A 6 13.571 -0.998 1.503 1.00 0.00 C ATOM 113 C PHE A 6 13.792 -1.173 0.004 1.00 0.00 C ATOM 114 O PHE A 6 14.867 -0.936 -0.510 1.00 0.00 O ATOM 115 CB PHE A 6 12.959 -2.240 2.122 1.00 0.00 C ATOM 116 CG PHE A 6 14.053 -3.195 2.533 1.00 0.00 C ATOM 117 CD1 PHE A 6 15.043 -3.562 1.613 1.00 0.00 C ATOM 118 CD2 PHE A 6 14.080 -3.713 3.833 1.00 0.00 C ATOM 119 CE1 PHE A 6 16.059 -4.446 1.994 1.00 0.00 C ATOM 120 CE2 PHE A 6 15.096 -4.598 4.214 1.00 0.00 C ATOM 121 CZ PHE A 6 16.085 -4.964 3.294 1.00 0.00 C ATOM 0 H PHE A 6 11.596 -0.257 1.724 1.00 0.00 H new ATOM 0 HA PHE A 6 14.545 -0.772 1.937 1.00 0.00 H new ATOM 0 HB2 PHE A 6 12.357 -1.967 2.988 1.00 0.00 H new ATOM 0 HB3 PHE A 6 12.291 -2.722 1.408 1.00 0.00 H new ATOM 0 HD1 PHE A 6 15.022 -3.163 0.610 1.00 0.00 H new ATOM 0 HD2 PHE A 6 13.317 -3.430 4.543 1.00 0.00 H new ATOM 0 HE1 PHE A 6 16.823 -4.728 1.285 1.00 0.00 H new ATOM 0 HE2 PHE A 6 15.116 -4.998 5.217 1.00 0.00 H new ATOM 0 HZ PHE A 6 16.869 -5.647 3.587 1.00 0.00 H new ATOM 131 N LYS A 7 12.772 -1.570 -0.704 1.00 0.00 N ATOM 132 CA LYS A 7 12.912 -1.739 -2.170 1.00 0.00 C ATOM 133 C LYS A 7 13.576 -0.492 -2.761 1.00 0.00 C ATOM 134 O LYS A 7 14.243 -0.551 -3.774 1.00 0.00 O ATOM 135 CB LYS A 7 11.484 -1.909 -2.677 1.00 0.00 C ATOM 136 CG LYS A 7 11.374 -1.455 -4.137 1.00 0.00 C ATOM 137 CD LYS A 7 10.049 -1.948 -4.722 1.00 0.00 C ATOM 138 CE LYS A 7 10.059 -3.477 -4.792 1.00 0.00 C ATOM 139 NZ LYS A 7 8.862 -3.836 -5.606 1.00 0.00 N ATOM 0 H LYS A 7 11.849 -1.784 -0.327 1.00 0.00 H new ATOM 0 HA LYS A 7 13.534 -2.589 -2.452 1.00 0.00 H new ATOM 0 HB2 LYS A 7 11.183 -2.953 -2.591 1.00 0.00 H new ATOM 0 HB3 LYS A 7 10.800 -1.329 -2.057 1.00 0.00 H new ATOM 0 HG2 LYS A 7 11.429 -0.368 -4.197 1.00 0.00 H new ATOM 0 HG3 LYS A 7 12.209 -1.849 -4.716 1.00 0.00 H new ATOM 0 HD2 LYS A 7 9.218 -1.607 -4.105 1.00 0.00 H new ATOM 0 HD3 LYS A 7 9.900 -1.529 -5.717 1.00 0.00 H new ATOM 0 HE2 LYS A 7 10.975 -3.845 -5.254 1.00 0.00 H new ATOM 0 HE3 LYS A 7 10.005 -3.918 -3.796 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 8.802 -4.870 -5.698 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 8.004 -3.480 -5.138 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 8.944 -3.409 -6.551 1.00 0.00 H new ATOM 153 N ALA A 8 13.398 0.640 -2.130 1.00 0.00 N ATOM 154 CA ALA A 8 14.013 1.884 -2.643 1.00 0.00 C ATOM 155 C ALA A 8 15.495 1.912 -2.298 1.00 0.00 C ATOM 156 O ALA A 8 16.307 1.457 -3.062 1.00 0.00 O ATOM 157 CB ALA A 8 13.272 3.023 -1.941 1.00 0.00 C ATOM 0 H ALA A 8 12.849 0.749 -1.277 1.00 0.00 H new ATOM 0 HA ALA A 8 13.936 1.966 -3.727 1.00 0.00 H new ATOM 0 HB1 ALA A 8 13.676 3.979 -2.273 1.00 0.00 H new ATOM 0 HB2 ALA A 8 12.211 2.972 -2.186 1.00 0.00 H new ATOM 0 HB3 ALA A 8 13.400 2.930 -0.863 1.00 0.00 H new ATOM 163 N LYS A 9 15.845 2.445 -1.155 1.00 0.00 N ATOM 164 CA LYS A 9 17.272 2.528 -0.751 1.00 0.00 C ATOM 165 C LYS A 9 18.075 1.352 -1.312 1.00 0.00 C ATOM 166 O LYS A 9 19.103 1.543 -1.926 1.00 0.00 O ATOM 167 CB LYS A 9 17.241 2.459 0.781 1.00 0.00 C ATOM 168 CG LYS A 9 16.457 3.644 1.352 1.00 0.00 C ATOM 169 CD LYS A 9 17.057 4.953 0.838 1.00 0.00 C ATOM 170 CE LYS A 9 16.836 6.053 1.880 1.00 0.00 C ATOM 171 NZ LYS A 9 16.794 7.319 1.098 1.00 0.00 N ATOM 0 H LYS A 9 15.188 2.831 -0.477 1.00 0.00 H new ATOM 0 HA LYS A 9 17.748 3.434 -1.127 1.00 0.00 H new ATOM 0 HB2 LYS A 9 16.782 1.523 1.100 1.00 0.00 H new ATOM 0 HB3 LYS A 9 18.258 2.465 1.172 1.00 0.00 H new ATOM 0 HG2 LYS A 9 15.409 3.574 1.061 1.00 0.00 H new ATOM 0 HG3 LYS A 9 16.487 3.622 2.441 1.00 0.00 H new ATOM 0 HD2 LYS A 9 18.122 4.827 0.645 1.00 0.00 H new ATOM 0 HD3 LYS A 9 16.593 5.233 -0.108 1.00 0.00 H new ATOM 0 HE2 LYS A 9 15.907 5.897 2.429 1.00 0.00 H new ATOM 0 HE3 LYS A 9 17.641 6.069 2.614 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 16.645 8.121 1.743 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 17.694 7.444 0.592 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 16.014 7.277 0.412 1.00 0.00 H new ATOM 185 N LYS A 10 17.617 0.149 -1.112 1.00 0.00 N ATOM 186 CA LYS A 10 18.365 -1.036 -1.630 1.00 0.00 C ATOM 187 C LYS A 10 19.033 -0.722 -2.976 1.00 0.00 C ATOM 188 O LYS A 10 20.226 -0.881 -3.135 1.00 0.00 O ATOM 189 CB LYS A 10 17.304 -2.123 -1.798 1.00 0.00 C ATOM 190 CG LYS A 10 17.974 -3.499 -1.791 1.00 0.00 C ATOM 191 CD LYS A 10 16.959 -4.560 -1.362 1.00 0.00 C ATOM 192 CE LYS A 10 16.072 -4.932 -2.554 1.00 0.00 C ATOM 193 NZ LYS A 10 15.421 -6.214 -2.163 1.00 0.00 N ATOM 0 H LYS A 10 16.755 -0.068 -0.611 1.00 0.00 H new ATOM 0 HA LYS A 10 19.166 -1.338 -0.955 1.00 0.00 H new ATOM 0 HB2 LYS A 10 16.573 -2.059 -0.992 1.00 0.00 H new ATOM 0 HB3 LYS A 10 16.762 -1.976 -2.732 1.00 0.00 H new ATOM 0 HG2 LYS A 10 18.361 -3.731 -2.783 1.00 0.00 H new ATOM 0 HG3 LYS A 10 18.824 -3.497 -1.109 1.00 0.00 H new ATOM 0 HD2 LYS A 10 17.477 -5.444 -0.991 1.00 0.00 H new ATOM 0 HD3 LYS A 10 16.346 -4.182 -0.543 1.00 0.00 H new ATOM 0 HE2 LYS A 10 15.331 -4.157 -2.752 1.00 0.00 H new ATOM 0 HE3 LYS A 10 16.661 -5.050 -3.463 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 14.796 -6.534 -2.930 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 16.150 -6.934 -1.987 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 14.862 -6.070 -1.298 1.00 0.00 H new ATOM 207 N LEU A 11 18.276 -0.292 -3.949 1.00 0.00 N ATOM 208 CA LEU A 11 18.862 0.015 -5.278 1.00 0.00 C ATOM 209 C LEU A 11 19.151 1.517 -5.427 1.00 0.00 C ATOM 210 O LEU A 11 19.917 1.932 -6.275 1.00 0.00 O ATOM 211 CB LEU A 11 17.778 -0.413 -6.267 1.00 0.00 C ATOM 212 CG LEU A 11 17.809 -1.934 -6.467 1.00 0.00 C ATOM 213 CD1 LEU A 11 18.077 -2.645 -5.137 1.00 0.00 C ATOM 214 CD2 LEU A 11 16.458 -2.392 -7.015 1.00 0.00 C ATOM 0 H LEU A 11 17.270 -0.140 -3.876 1.00 0.00 H new ATOM 0 HA LEU A 11 19.813 -0.494 -5.435 1.00 0.00 H new ATOM 0 HB2 LEU A 11 16.799 -0.108 -5.898 1.00 0.00 H new ATOM 0 HB3 LEU A 11 17.929 0.089 -7.222 1.00 0.00 H new ATOM 0 HG LEU A 11 18.607 -2.183 -7.167 1.00 0.00 H new ATOM 0 HD11 LEU A 11 18.096 -3.723 -5.298 1.00 0.00 H new ATOM 0 HD12 LEU A 11 19.038 -2.321 -4.738 1.00 0.00 H new ATOM 0 HD13 LEU A 11 17.288 -2.398 -4.427 1.00 0.00 H new ATOM 0 HD21 LEU A 11 16.472 -3.472 -7.160 1.00 0.00 H new ATOM 0 HD22 LEU A 11 15.671 -2.131 -6.308 1.00 0.00 H new ATOM 0 HD23 LEU A 11 16.267 -1.900 -7.969 1.00 0.00 H new ATOM 226 N ILE A 12 18.525 2.331 -4.624 1.00 0.00 N ATOM 227 CA ILE A 12 18.720 3.795 -4.710 1.00 0.00 C ATOM 228 C ILE A 12 18.981 4.380 -3.331 1.00 0.00 C ATOM 229 O ILE A 12 18.385 5.363 -2.934 1.00 0.00 O ATOM 230 CB ILE A 12 17.408 4.304 -5.265 1.00 0.00 C ATOM 231 CG1 ILE A 12 16.302 4.080 -4.239 1.00 0.00 C ATOM 232 CG2 ILE A 12 17.076 3.526 -6.534 1.00 0.00 C ATOM 233 CD1 ILE A 12 15.151 5.011 -4.577 1.00 0.00 C ATOM 0 H ILE A 12 17.874 2.031 -3.898 1.00 0.00 H new ATOM 0 HA ILE A 12 19.574 4.072 -5.328 1.00 0.00 H new ATOM 0 HB ILE A 12 17.489 5.368 -5.487 1.00 0.00 H new ATOM 0 HG12 ILE A 12 15.970 3.042 -4.257 1.00 0.00 H new ATOM 0 HG13 ILE A 12 16.670 4.279 -3.233 1.00 0.00 H new ATOM 0 HG21 ILE A 12 16.132 3.884 -6.944 1.00 0.00 H new ATOM 0 HG22 ILE A 12 17.869 3.672 -7.268 1.00 0.00 H new ATOM 0 HG23 ILE A 12 16.990 2.465 -6.298 1.00 0.00 H new ATOM 0 HD11 ILE A 12 14.345 4.870 -3.856 1.00 0.00 H new ATOM 0 HD12 ILE A 12 15.496 6.044 -4.539 1.00 0.00 H new ATOM 0 HD13 ILE A 12 14.785 4.788 -5.579 1.00 0.00 H new ATOM 245 N GLU A 13 19.846 3.775 -2.589 1.00 0.00 N ATOM 246 CA GLU A 13 20.116 4.282 -1.224 1.00 0.00 C ATOM 247 C GLU A 13 20.471 5.770 -1.247 1.00 0.00 C ATOM 248 O GLU A 13 21.581 6.087 -1.639 1.00 0.00 O ATOM 249 CB GLU A 13 21.280 3.461 -0.722 1.00 0.00 C ATOM 250 CG GLU A 13 20.689 2.215 -0.106 1.00 0.00 C ATOM 251 CD GLU A 13 21.360 1.919 1.236 1.00 0.00 C ATOM 252 OE1 GLU A 13 22.483 2.356 1.423 1.00 0.00 O ATOM 253 OE2 GLU A 13 20.739 1.259 2.054 1.00 0.00 O ATOM 254 OXT GLU A 13 19.626 6.566 -0.875 1.00 0.00 O ATOM 0 H GLU A 13 20.380 2.951 -2.864 1.00 0.00 H new ATOM 0 HA GLU A 13 19.242 4.190 -0.580 1.00 0.00 H new ATOM 0 HB2 GLU A 13 21.957 3.207 -1.538 1.00 0.00 H new ATOM 0 HB3 GLU A 13 21.861 4.019 0.012 1.00 0.00 H new ATOM 0 HG2 GLU A 13 19.616 2.345 0.037 1.00 0.00 H new ATOM 0 HG3 GLU A 13 20.821 1.369 -0.781 1.00 0.00 H new TER 261 GLU A 13