USER MOD reduce.3.24.130724 H: found=0, std=0, add=115, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 120 hydrogens (2 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 49 THR OG1 : rot 177:sc= 0.91 USER MOD Set 1.2: A 51 THR OG1 : rot -101:sc= 1.08 USER MOD Set 2.1: A 44 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 55 THR OG1 : rot -23:sc= 1.24 USER MOD Single : A 50 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.00585) USER MOD Single : A 53 THR OG1 : rot -45:sc= 0.789 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 41 -4.592 14.908 0.159 1.00 0.00 N ATOM 2 CA GLY A 41 -3.315 14.227 0.421 1.00 0.00 C ATOM 3 C GLY A 41 -3.505 13.094 1.419 1.00 0.00 C ATOM 4 O GLY A 41 -3.665 13.354 2.609 1.00 0.00 O ATOM 0 HA2 GLY A 41 -2.909 13.833 -0.511 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -2.589 14.942 0.808 1.00 0.00 H new ATOM 10 N GLU A 42 -3.522 11.844 0.944 1.00 0.00 N ATOM 11 CA GLU A 42 -3.833 10.672 1.772 1.00 0.00 C ATOM 12 C GLU A 42 -3.187 9.374 1.257 1.00 0.00 C ATOM 13 O GLU A 42 -2.899 9.216 0.066 1.00 0.00 O ATOM 14 CB GLU A 42 -5.364 10.532 1.910 1.00 0.00 C ATOM 15 CG GLU A 42 -6.106 10.384 0.571 1.00 0.00 C ATOM 16 CD GLU A 42 -7.618 10.515 0.746 1.00 0.00 C ATOM 17 OE1 GLU A 42 -8.099 11.669 0.687 1.00 0.00 O ATOM 18 OE2 GLU A 42 -8.269 9.464 0.932 1.00 0.00 O ATOM 0 H GLU A 42 -3.320 11.615 -0.029 1.00 0.00 H new ATOM 0 HA GLU A 42 -3.395 10.838 2.756 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -5.584 9.665 2.532 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -5.752 11.406 2.433 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -5.753 11.144 -0.127 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -5.873 9.414 0.131 1.00 0.00 H new ATOM 25 N TRP A 43 -3.006 8.409 2.168 1.00 0.00 N ATOM 26 CA TRP A 43 -2.494 7.074 1.853 1.00 0.00 C ATOM 27 C TRP A 43 -3.633 6.112 1.500 1.00 0.00 C ATOM 28 O TRP A 43 -4.735 6.205 2.041 1.00 0.00 O ATOM 29 CB TRP A 43 -1.671 6.519 3.035 1.00 0.00 C ATOM 30 CG TRP A 43 -0.396 7.246 3.363 1.00 0.00 C ATOM 31 CD1 TRP A 43 -0.234 8.156 4.351 1.00 0.00 C ATOM 32 CD2 TRP A 43 0.931 7.065 2.772 1.00 0.00 C ATOM 33 NE1 TRP A 43 1.084 8.576 4.390 1.00 0.00 N ATOM 34 CE2 TRP A 43 1.855 7.918 3.452 1.00 0.00 C ATOM 35 CE3 TRP A 43 1.461 6.218 1.776 1.00 0.00 C ATOM 36 CZ2 TRP A 43 3.225 7.944 3.139 1.00 0.00 C ATOM 37 CZ3 TRP A 43 2.830 6.243 1.438 1.00 0.00 C ATOM 38 CH2 TRP A 43 3.710 7.108 2.115 1.00 0.00 C ATOM 0 H TRP A 43 -3.215 8.538 3.158 1.00 0.00 H new ATOM 0 HA TRP A 43 -1.844 7.162 0.982 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -2.304 6.522 3.923 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -1.426 5.479 2.822 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -1.016 8.503 5.010 1.00 0.00 H new ATOM 0 HE1 TRP A 43 1.442 9.284 5.032 1.00 0.00 H new ATOM 0 HE3 TRP A 43 0.803 5.534 1.260 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 3.897 8.597 3.677 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 3.204 5.597 0.658 1.00 0.00 H new ATOM 0 HH2 TRP A 43 4.757 7.131 1.849 1.00 0.00 H new ATOM 49 N THR A 44 -3.332 5.115 0.664 1.00 0.00 N ATOM 50 CA THR A 44 -4.282 4.094 0.204 1.00 0.00 C ATOM 51 C THR A 44 -3.614 2.717 0.180 1.00 0.00 C ATOM 52 O THR A 44 -2.494 2.564 -0.325 1.00 0.00 O ATOM 53 CB THR A 44 -4.841 4.463 -1.185 1.00 0.00 C ATOM 54 OG1 THR A 44 -5.295 5.797 -1.183 1.00 0.00 O ATOM 55 CG2 THR A 44 -6.053 3.624 -1.602 1.00 0.00 C ATOM 0 H THR A 44 -2.396 4.991 0.277 1.00 0.00 H new ATOM 0 HA THR A 44 -5.117 4.054 0.903 1.00 0.00 H new ATOM 0 HB THR A 44 -4.017 4.288 -1.876 1.00 0.00 H new ATOM 0 HG1 THR A 44 -5.647 6.024 -2.069 1.00 0.00 H new ATOM 0 HG21 THR A 44 -6.392 3.939 -2.589 1.00 0.00 H new ATOM 0 HG22 THR A 44 -5.773 2.571 -1.634 1.00 0.00 H new ATOM 0 HG23 THR A 44 -6.858 3.764 -0.880 1.00 0.00 H new ATOM 63 N TRP A 45 -4.296 1.731 0.777 1.00 0.00 N ATOM 64 CA TRP A 45 -3.914 0.316 0.790 1.00 0.00 C ATOM 65 C TRP A 45 -4.219 -0.352 -0.553 1.00 0.00 C ATOM 66 O TRP A 45 -5.236 -0.049 -1.174 1.00 0.00 O ATOM 67 CB TRP A 45 -4.699 -0.413 1.892 1.00 0.00 C ATOM 68 CG TRP A 45 -4.448 -1.886 1.985 1.00 0.00 C ATOM 69 CD1 TRP A 45 -5.326 -2.861 1.658 1.00 0.00 C ATOM 70 CD2 TRP A 45 -3.235 -2.566 2.411 1.00 0.00 C ATOM 71 NE1 TRP A 45 -4.737 -4.095 1.854 1.00 0.00 N ATOM 72 CE2 TRP A 45 -3.458 -3.968 2.354 1.00 0.00 C ATOM 73 CE3 TRP A 45 -1.975 -2.128 2.855 1.00 0.00 C ATOM 74 CZ2 TRP A 45 -2.494 -4.895 2.765 1.00 0.00 C ATOM 75 CZ3 TRP A 45 -0.993 -3.047 3.258 1.00 0.00 C ATOM 76 CH2 TRP A 45 -1.254 -4.425 3.227 1.00 0.00 C ATOM 0 H TRP A 45 -5.164 1.906 1.284 1.00 0.00 H new ATOM 0 HA TRP A 45 -2.842 0.256 0.977 1.00 0.00 H new ATOM 0 HB2 TRP A 45 -4.455 0.042 2.852 1.00 0.00 H new ATOM 0 HB3 TRP A 45 -5.764 -0.252 1.725 1.00 0.00 H new ATOM 0 HD1 TRP A 45 -6.332 -2.700 1.299 1.00 0.00 H new ATOM 0 HE1 TRP A 45 -5.190 -4.987 1.654 1.00 0.00 H new ATOM 0 HE3 TRP A 45 -1.760 -1.070 2.887 1.00 0.00 H new ATOM 0 HZ2 TRP A 45 -2.700 -5.954 2.728 1.00 0.00 H new ATOM 0 HZ3 TRP A 45 -0.030 -2.691 3.594 1.00 0.00 H new ATOM 0 HH2 TRP A 45 -0.501 -5.125 3.559 1.00 0.00 H new ATOM 87 N ASP A 46 -3.382 -1.313 -0.958 1.00 0.00 N ATOM 88 CA ASP A 46 -3.485 -1.946 -2.273 1.00 0.00 C ATOM 89 C ASP A 46 -3.266 -3.468 -2.197 1.00 0.00 C ATOM 90 O ASP A 46 -2.135 -3.954 -2.247 1.00 0.00 O ATOM 91 CB ASP A 46 -2.505 -1.226 -3.213 1.00 0.00 C ATOM 92 CG ASP A 46 -2.772 -1.479 -4.699 1.00 0.00 C ATOM 93 OD1 ASP A 46 -3.319 -2.553 -5.031 1.00 0.00 O ATOM 94 OD2 ASP A 46 -2.416 -0.578 -5.489 1.00 0.00 O ATOM 0 H ASP A 46 -2.618 -1.671 -0.385 1.00 0.00 H new ATOM 0 HA ASP A 46 -4.494 -1.842 -2.672 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -2.555 -0.154 -3.022 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -1.490 -1.545 -2.977 1.00 0.00 H new ATOM 99 N ASP A 47 -4.350 -4.248 -2.057 1.00 0.00 N ATOM 100 CA ASP A 47 -4.280 -5.713 -1.914 1.00 0.00 C ATOM 101 C ASP A 47 -3.627 -6.449 -3.099 1.00 0.00 C ATOM 102 O ASP A 47 -3.187 -7.584 -2.934 1.00 0.00 O ATOM 103 CB ASP A 47 -5.685 -6.278 -1.641 1.00 0.00 C ATOM 104 CG ASP A 47 -5.658 -7.738 -1.173 1.00 0.00 C ATOM 105 OD1 ASP A 47 -5.173 -7.968 -0.043 1.00 0.00 O ATOM 106 OD2 ASP A 47 -6.134 -8.598 -1.948 1.00 0.00 O ATOM 0 H ASP A 47 -5.301 -3.881 -2.040 1.00 0.00 H new ATOM 0 HA ASP A 47 -3.620 -5.896 -1.066 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -6.176 -5.667 -0.883 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -6.284 -6.203 -2.548 1.00 0.00 H new ATOM 111 N ALA A 48 -3.492 -5.807 -4.267 1.00 0.00 N ATOM 112 CA ALA A 48 -2.737 -6.364 -5.388 1.00 0.00 C ATOM 113 C ALA A 48 -1.206 -6.292 -5.188 1.00 0.00 C ATOM 114 O ALA A 48 -0.466 -6.882 -5.971 1.00 0.00 O ATOM 115 CB ALA A 48 -3.172 -5.654 -6.675 1.00 0.00 C ATOM 0 H ALA A 48 -3.902 -4.893 -4.457 1.00 0.00 H new ATOM 0 HA ALA A 48 -2.964 -7.428 -5.456 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -2.616 -6.060 -7.520 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -4.239 -5.810 -6.834 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -2.971 -4.586 -6.587 1.00 0.00 H new ATOM 121 N THR A 49 -0.722 -5.548 -4.177 1.00 0.00 N ATOM 122 CA THR A 49 0.701 -5.485 -3.766 1.00 0.00 C ATOM 123 C THR A 49 0.942 -5.708 -2.263 1.00 0.00 C ATOM 124 O THR A 49 2.078 -6.012 -1.901 1.00 0.00 O ATOM 125 CB THR A 49 1.411 -4.203 -4.281 1.00 0.00 C ATOM 126 OG1 THR A 49 2.529 -3.849 -3.482 1.00 0.00 O ATOM 127 CG2 THR A 49 0.556 -2.937 -4.356 1.00 0.00 C ATOM 0 H THR A 49 -1.323 -4.956 -3.604 1.00 0.00 H new ATOM 0 HA THR A 49 1.165 -6.339 -4.259 1.00 0.00 H new ATOM 0 HB THR A 49 1.684 -4.504 -5.292 1.00 0.00 H new ATOM 0 HG1 THR A 49 2.974 -3.067 -3.870 1.00 0.00 H new ATOM 0 HG21 THR A 49 1.161 -2.111 -4.729 1.00 0.00 H new ATOM 0 HG22 THR A 49 -0.284 -3.105 -5.030 1.00 0.00 H new ATOM 0 HG23 THR A 49 0.181 -2.692 -3.362 1.00 0.00 H new ATOM 135 N LYS A 50 -0.088 -5.624 -1.409 1.00 0.00 N ATOM 136 CA LYS A 50 -0.024 -5.767 0.059 1.00 0.00 C ATOM 137 C LYS A 50 0.846 -4.690 0.726 1.00 0.00 C ATOM 138 O LYS A 50 1.623 -4.954 1.642 1.00 0.00 O ATOM 139 CB LYS A 50 0.349 -7.199 0.481 1.00 0.00 C ATOM 140 CG LYS A 50 -0.514 -8.274 -0.202 1.00 0.00 C ATOM 141 CD LYS A 50 -0.427 -9.627 0.522 1.00 0.00 C ATOM 142 CE LYS A 50 -1.362 -9.703 1.738 1.00 0.00 C ATOM 143 NZ LYS A 50 -2.772 -9.896 1.344 1.00 0.00 N ATOM 0 H LYS A 50 -1.037 -5.446 -1.736 1.00 0.00 H new ATOM 0 HA LYS A 50 -1.032 -5.592 0.436 1.00 0.00 H new ATOM 0 HB2 LYS A 50 1.398 -7.379 0.245 1.00 0.00 H new ATOM 0 HB3 LYS A 50 0.245 -7.291 1.562 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -1.552 -7.943 -0.228 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -0.192 -8.395 -1.236 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -0.678 -10.426 -0.176 1.00 0.00 H new ATOM 0 HD3 LYS A 50 0.600 -9.797 0.846 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -1.051 -10.525 2.383 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -1.271 -8.787 2.322 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -3.358 -10.009 2.196 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -3.099 -9.068 0.807 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -2.854 -10.747 0.752 1.00 0.00 H new ATOM 157 N THR A 51 0.708 -3.461 0.225 1.00 0.00 N ATOM 158 CA THR A 51 1.441 -2.261 0.634 1.00 0.00 C ATOM 159 C THR A 51 0.517 -1.039 0.696 1.00 0.00 C ATOM 160 O THR A 51 -0.629 -1.059 0.232 1.00 0.00 O ATOM 161 CB THR A 51 2.622 -1.973 -0.323 1.00 0.00 C ATOM 162 OG1 THR A 51 2.164 -1.793 -1.646 1.00 0.00 O ATOM 163 CG2 THR A 51 3.722 -3.036 -0.318 1.00 0.00 C ATOM 0 H THR A 51 0.042 -3.265 -0.522 1.00 0.00 H new ATOM 0 HA THR A 51 1.836 -2.452 1.632 1.00 0.00 H new ATOM 0 HB THR A 51 3.070 -1.057 0.061 1.00 0.00 H new ATOM 0 HG1 THR A 51 2.319 -2.613 -2.160 1.00 0.00 H new ATOM 0 HG21 THR A 51 4.507 -2.750 -1.018 1.00 0.00 H new ATOM 0 HG22 THR A 51 4.142 -3.120 0.684 1.00 0.00 H new ATOM 0 HG23 THR A 51 3.301 -3.996 -0.617 1.00 0.00 H new ATOM 171 N TRP A 52 1.040 0.032 1.300 1.00 0.00 N ATOM 172 CA TRP A 52 0.440 1.361 1.328 1.00 0.00 C ATOM 173 C TRP A 52 1.112 2.279 0.306 1.00 0.00 C ATOM 174 O TRP A 52 2.322 2.205 0.095 1.00 0.00 O ATOM 175 CB TRP A 52 0.573 1.964 2.732 1.00 0.00 C ATOM 176 CG TRP A 52 -0.182 1.237 3.800 1.00 0.00 C ATOM 177 CD1 TRP A 52 0.325 0.343 4.683 1.00 0.00 C ATOM 178 CD2 TRP A 52 -1.579 1.428 4.168 1.00 0.00 C ATOM 179 NE1 TRP A 52 -0.685 -0.085 5.527 1.00 0.00 N ATOM 180 CE2 TRP A 52 -1.863 0.599 5.294 1.00 0.00 C ATOM 181 CE3 TRP A 52 -2.615 2.266 3.696 1.00 0.00 C ATOM 182 CZ2 TRP A 52 -3.119 0.598 5.919 1.00 0.00 C ATOM 183 CZ3 TRP A 52 -3.864 2.307 4.345 1.00 0.00 C ATOM 184 CH2 TRP A 52 -4.120 1.469 5.446 1.00 0.00 C ATOM 0 H TRP A 52 1.927 -0.009 1.801 1.00 0.00 H new ATOM 0 HA TRP A 52 -0.615 1.269 1.071 1.00 0.00 H new ATOM 0 HB2 TRP A 52 1.628 1.987 3.004 1.00 0.00 H new ATOM 0 HB3 TRP A 52 0.229 2.998 2.703 1.00 0.00 H new ATOM 0 HD1 TRP A 52 1.354 0.016 4.722 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -0.574 -0.814 6.232 1.00 0.00 H new ATOM 0 HE3 TRP A 52 -2.446 2.883 2.826 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 -3.316 -0.061 6.751 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 -4.629 2.985 3.996 1.00 0.00 H new ATOM 0 HH2 TRP A 52 -5.086 1.494 5.929 1.00 0.00 H new ATOM 195 N THR A 53 0.329 3.189 -0.278 1.00 0.00 N ATOM 196 CA THR A 53 0.719 4.062 -1.393 1.00 0.00 C ATOM 197 C THR A 53 0.130 5.469 -1.206 1.00 0.00 C ATOM 198 O THR A 53 -0.891 5.603 -0.536 1.00 0.00 O ATOM 199 CB THR A 53 0.221 3.440 -2.707 1.00 0.00 C ATOM 200 OG1 THR A 53 -1.190 3.373 -2.731 1.00 0.00 O ATOM 201 CG2 THR A 53 0.761 2.024 -2.953 1.00 0.00 C ATOM 0 H THR A 53 -0.633 3.346 0.023 1.00 0.00 H new ATOM 0 HA THR A 53 1.805 4.155 -1.422 1.00 0.00 H new ATOM 0 HB THR A 53 0.596 4.095 -3.493 1.00 0.00 H new ATOM 0 HG1 THR A 53 -1.516 3.039 -1.870 1.00 0.00 H new ATOM 0 HG21 THR A 53 0.370 1.645 -3.897 1.00 0.00 H new ATOM 0 HG22 THR A 53 1.850 2.052 -2.996 1.00 0.00 H new ATOM 0 HG23 THR A 53 0.447 1.369 -2.141 1.00 0.00 H new ATOM 209 N TRP A 54 0.756 6.525 -1.748 1.00 0.00 N ATOM 210 CA TRP A 54 0.314 7.913 -1.527 1.00 0.00 C ATOM 211 C TRP A 54 -0.533 8.439 -2.695 1.00 0.00 C ATOM 212 O TRP A 54 -0.212 8.201 -3.858 1.00 0.00 O ATOM 213 CB TRP A 54 1.527 8.821 -1.261 1.00 0.00 C ATOM 214 CG TRP A 54 1.224 10.287 -1.154 1.00 0.00 C ATOM 215 CD1 TRP A 54 1.419 11.222 -2.114 1.00 0.00 C ATOM 216 CD2 TRP A 54 0.647 10.996 -0.020 1.00 0.00 C ATOM 217 NE1 TRP A 54 1.051 12.465 -1.629 1.00 0.00 N ATOM 218 CE2 TRP A 54 0.569 12.383 -0.339 1.00 0.00 C ATOM 219 CE3 TRP A 54 0.188 10.599 1.251 1.00 0.00 C ATOM 220 CZ2 TRP A 54 0.091 13.335 0.574 1.00 0.00 C ATOM 221 CZ3 TRP A 54 -0.307 11.541 2.170 1.00 0.00 C ATOM 222 CH2 TRP A 54 -0.341 12.906 1.841 1.00 0.00 C ATOM 0 H TRP A 54 1.577 6.444 -2.348 1.00 0.00 H new ATOM 0 HA TRP A 54 -0.327 7.924 -0.646 1.00 0.00 H new ATOM 0 HB2 TRP A 54 2.005 8.498 -0.336 1.00 0.00 H new ATOM 0 HB3 TRP A 54 2.251 8.675 -2.062 1.00 0.00 H new ATOM 0 HD1 TRP A 54 1.802 11.028 -3.105 1.00 0.00 H new ATOM 0 HE1 TRP A 54 1.127 13.333 -2.159 1.00 0.00 H new ATOM 0 HE3 TRP A 54 0.217 9.554 1.524 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 0.056 14.381 0.308 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 -0.663 11.213 3.135 1.00 0.00 H new ATOM 0 HH2 TRP A 54 -0.699 13.626 2.562 1.00 0.00 H new ATOM 233 N THR A 55 -1.577 9.211 -2.370 1.00 0.00 N ATOM 234 CA THR A 55 -2.510 9.847 -3.313 1.00 0.00 C ATOM 235 C THR A 55 -2.727 11.325 -2.967 1.00 0.00 C ATOM 236 O THR A 55 -2.644 11.736 -1.808 1.00 0.00 O ATOM 237 CB THR A 55 -3.872 9.126 -3.343 1.00 0.00 C ATOM 238 OG1 THR A 55 -4.520 9.211 -2.096 1.00 0.00 O ATOM 239 CG2 THR A 55 -3.790 7.660 -3.775 1.00 0.00 C ATOM 0 H THR A 55 -1.806 9.420 -1.398 1.00 0.00 H new ATOM 0 HA THR A 55 -2.054 9.773 -4.300 1.00 0.00 H new ATOM 0 HB THR A 55 -4.453 9.650 -4.102 1.00 0.00 H new ATOM 0 HG1 THR A 55 -3.856 9.365 -1.392 1.00 0.00 H new ATOM 0 HG21 THR A 55 -4.789 7.223 -3.771 1.00 0.00 H new ATOM 0 HG22 THR A 55 -3.372 7.600 -4.780 1.00 0.00 H new ATOM 0 HG23 THR A 55 -3.151 7.112 -3.083 1.00 0.00 H new ATOM 247 N GLU A 56 -3.023 12.133 -3.990 1.00 0.00 N ATOM 248 CA GLU A 56 -3.177 13.591 -3.890 1.00 0.00 C ATOM 249 C GLU A 56 -4.511 14.024 -3.242 1.00 0.00 C ATOM 250 O GLU A 56 -4.637 15.138 -2.751 1.00 0.00 O ATOM 251 CB GLU A 56 -3.033 14.140 -5.324 1.00 0.00 C ATOM 252 CG GLU A 56 -3.047 15.671 -5.491 1.00 0.00 C ATOM 253 CD GLU A 56 -3.451 16.070 -6.912 1.00 0.00 C ATOM 254 OE1 GLU A 56 -2.542 16.167 -7.764 1.00 0.00 O ATOM 255 OE2 GLU A 56 -4.668 16.270 -7.121 1.00 0.00 O ATOM 0 H GLU A 56 -3.166 11.783 -4.937 1.00 0.00 H new ATOM 0 HA GLU A 56 -2.414 13.999 -3.227 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -2.098 13.762 -5.739 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -3.840 13.726 -5.928 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -3.742 16.111 -4.776 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -2.059 16.073 -5.265 1.00 0.00 H new HETATM 262 N NH2 A 57 -5.516 13.155 -3.187 1.00 0.00 N TER 265 NH2 A 57