USER MOD reduce.3.24.130724 H: found=0, std=0, add=115, rem=0, adj=5 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 44 THR OG1 : rot -122:sc= 1.03 USER MOD Set 1.2: A 55 THR OG1 : rot 153:sc= 1.18 USER MOD Single : A 49 THR OG1 : rot -12:sc= 0.266 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 THR OG1 : rot 29:sc= 0.015 USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 41 -4.522 14.960 -0.447 1.00 0.00 N ATOM 2 CA GLY A 41 -3.457 13.952 -0.587 1.00 0.00 C ATOM 3 C GLY A 41 -3.436 12.989 0.593 1.00 0.00 C ATOM 4 O GLY A 41 -3.364 13.411 1.749 1.00 0.00 O ATOM 0 HA2 GLY A 41 -3.604 13.393 -1.511 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -2.491 14.451 -0.667 1.00 0.00 H new ATOM 10 N GLU A 42 -3.509 11.683 0.316 1.00 0.00 N ATOM 11 CA GLU A 42 -3.706 10.677 1.353 1.00 0.00 C ATOM 12 C GLU A 42 -2.993 9.346 1.039 1.00 0.00 C ATOM 13 O GLU A 42 -2.626 9.073 -0.107 1.00 0.00 O ATOM 14 CB GLU A 42 -5.217 10.455 1.562 1.00 0.00 C ATOM 15 CG GLU A 42 -5.984 10.109 0.271 1.00 0.00 C ATOM 16 CD GLU A 42 -7.191 9.212 0.542 1.00 0.00 C ATOM 17 OE1 GLU A 42 -6.956 8.020 0.838 1.00 0.00 O ATOM 18 OE2 GLU A 42 -8.326 9.728 0.437 1.00 0.00 O ATOM 0 H GLU A 42 -3.433 11.300 -0.627 1.00 0.00 H new ATOM 0 HA GLU A 42 -3.255 11.051 2.272 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -5.359 9.651 2.284 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -5.649 11.355 1.999 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -6.317 11.029 -0.210 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -5.312 9.610 -0.427 1.00 0.00 H new ATOM 25 N TRP A 43 -2.842 8.482 2.049 1.00 0.00 N ATOM 26 CA TRP A 43 -2.394 7.106 1.826 1.00 0.00 C ATOM 27 C TRP A 43 -3.584 6.174 1.588 1.00 0.00 C ATOM 28 O TRP A 43 -4.659 6.342 2.159 1.00 0.00 O ATOM 29 CB TRP A 43 -1.535 6.604 2.995 1.00 0.00 C ATOM 30 CG TRP A 43 -0.186 7.248 3.080 1.00 0.00 C ATOM 31 CD1 TRP A 43 0.172 8.258 3.905 1.00 0.00 C ATOM 32 CD2 TRP A 43 1.018 6.881 2.341 1.00 0.00 C ATOM 33 NE1 TRP A 43 1.509 8.565 3.704 1.00 0.00 N ATOM 34 CE2 TRP A 43 2.079 7.744 2.749 1.00 0.00 C ATOM 35 CE3 TRP A 43 1.326 5.880 1.395 1.00 0.00 C ATOM 36 CZ2 TRP A 43 3.371 7.650 2.205 1.00 0.00 C ATOM 37 CZ3 TRP A 43 2.617 5.773 0.838 1.00 0.00 C ATOM 38 CH2 TRP A 43 3.635 6.663 1.234 1.00 0.00 C ATOM 0 H TRP A 43 -3.023 8.712 3.026 1.00 0.00 H new ATOM 0 HA TRP A 43 -1.774 7.102 0.929 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -2.070 6.781 3.928 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -1.406 5.526 2.901 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -0.482 8.749 4.611 1.00 0.00 H new ATOM 0 HE1 TRP A 43 2.009 9.304 4.199 1.00 0.00 H new ATOM 0 HE3 TRP A 43 0.559 5.183 1.092 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 4.151 8.325 2.526 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 2.826 5.007 0.106 1.00 0.00 H new ATOM 0 HH2 TRP A 43 4.618 6.589 0.793 1.00 0.00 H new ATOM 49 N THR A 44 -3.369 5.143 0.774 1.00 0.00 N ATOM 50 CA THR A 44 -4.344 4.124 0.377 1.00 0.00 C ATOM 51 C THR A 44 -3.681 2.741 0.452 1.00 0.00 C ATOM 52 O THR A 44 -2.502 2.587 0.122 1.00 0.00 O ATOM 53 CB THR A 44 -4.860 4.427 -1.042 1.00 0.00 C ATOM 54 OG1 THR A 44 -5.312 5.765 -1.126 1.00 0.00 O ATOM 55 CG2 THR A 44 -6.038 3.542 -1.443 1.00 0.00 C ATOM 0 H THR A 44 -2.456 4.985 0.347 1.00 0.00 H new ATOM 0 HA THR A 44 -5.200 4.133 1.052 1.00 0.00 H new ATOM 0 HB THR A 44 -4.019 4.238 -1.709 1.00 0.00 H new ATOM 0 HG1 THR A 44 -6.251 5.776 -1.405 1.00 0.00 H new ATOM 0 HG21 THR A 44 -6.360 3.800 -2.452 1.00 0.00 H new ATOM 0 HG22 THR A 44 -5.733 2.496 -1.416 1.00 0.00 H new ATOM 0 HG23 THR A 44 -6.863 3.698 -0.748 1.00 0.00 H new ATOM 63 N TRP A 45 -4.415 1.734 0.936 1.00 0.00 N ATOM 64 CA TRP A 45 -3.929 0.354 1.027 1.00 0.00 C ATOM 65 C TRP A 45 -4.148 -0.353 -0.311 1.00 0.00 C ATOM 66 O TRP A 45 -5.254 -0.333 -0.852 1.00 0.00 O ATOM 67 CB TRP A 45 -4.618 -0.371 2.189 1.00 0.00 C ATOM 68 CG TRP A 45 -4.330 -1.834 2.271 1.00 0.00 C ATOM 69 CD1 TRP A 45 -5.173 -2.839 1.933 1.00 0.00 C ATOM 70 CD2 TRP A 45 -3.107 -2.470 2.734 1.00 0.00 C ATOM 71 NE1 TRP A 45 -4.541 -4.053 2.130 1.00 0.00 N ATOM 72 CE2 TRP A 45 -3.272 -3.882 2.645 1.00 0.00 C ATOM 73 CE3 TRP A 45 -1.887 -1.987 3.249 1.00 0.00 C ATOM 74 CZ2 TRP A 45 -2.283 -4.777 3.071 1.00 0.00 C ATOM 75 CZ3 TRP A 45 -0.884 -2.878 3.670 1.00 0.00 C ATOM 76 CH2 TRP A 45 -1.084 -4.266 3.595 1.00 0.00 C ATOM 0 H TRP A 45 -5.369 1.854 1.278 1.00 0.00 H new ATOM 0 HA TRP A 45 -2.859 0.347 1.234 1.00 0.00 H new ATOM 0 HB2 TRP A 45 -4.313 0.098 3.124 1.00 0.00 H new ATOM 0 HB3 TRP A 45 -5.695 -0.231 2.099 1.00 0.00 H new ATOM 0 HD1 TRP A 45 -6.181 -2.712 1.567 1.00 0.00 H new ATOM 0 HE1 TRP A 45 -4.959 -4.960 1.921 1.00 0.00 H new ATOM 0 HE3 TRP A 45 -1.721 -0.922 3.321 1.00 0.00 H new ATOM 0 HZ2 TRP A 45 -2.439 -5.843 2.998 1.00 0.00 H new ATOM 0 HZ3 TRP A 45 0.048 -2.492 4.054 1.00 0.00 H new ATOM 0 HH2 TRP A 45 -0.315 -4.941 3.941 1.00 0.00 H new ATOM 87 N ASP A 46 -3.111 -1.027 -0.822 1.00 0.00 N ATOM 88 CA ASP A 46 -3.120 -1.549 -2.186 1.00 0.00 C ATOM 89 C ASP A 46 -3.033 -3.079 -2.214 1.00 0.00 C ATOM 90 O ASP A 46 -1.954 -3.672 -2.174 1.00 0.00 O ATOM 91 CB ASP A 46 -2.040 -0.798 -2.982 1.00 0.00 C ATOM 92 CG ASP A 46 -2.038 -1.124 -4.477 1.00 0.00 C ATOM 93 OD1 ASP A 46 -3.142 -1.296 -5.038 1.00 0.00 O ATOM 94 OD2 ASP A 46 -0.924 -1.181 -5.041 1.00 0.00 O ATOM 0 H ASP A 46 -2.253 -1.222 -0.306 1.00 0.00 H new ATOM 0 HA ASP A 46 -4.072 -1.359 -2.681 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -2.187 0.274 -2.853 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -1.062 -1.038 -2.566 1.00 0.00 H new ATOM 99 N ASP A 47 -4.205 -3.721 -2.299 1.00 0.00 N ATOM 100 CA ASP A 47 -4.412 -5.173 -2.402 1.00 0.00 C ATOM 101 C ASP A 47 -3.642 -5.838 -3.553 1.00 0.00 C ATOM 102 O ASP A 47 -3.263 -7.003 -3.455 1.00 0.00 O ATOM 103 CB ASP A 47 -5.912 -5.458 -2.546 1.00 0.00 C ATOM 104 CG ASP A 47 -6.508 -4.849 -3.820 1.00 0.00 C ATOM 105 OD1 ASP A 47 -6.745 -3.621 -3.814 1.00 0.00 O ATOM 106 OD2 ASP A 47 -6.707 -5.621 -4.784 1.00 0.00 O ATOM 0 H ASP A 47 -5.088 -3.211 -2.298 1.00 0.00 H new ATOM 0 HA ASP A 47 -4.014 -5.610 -1.486 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -6.074 -6.536 -2.553 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -6.438 -5.062 -1.678 1.00 0.00 H new ATOM 111 N ALA A 48 -3.342 -5.085 -4.615 1.00 0.00 N ATOM 112 CA ALA A 48 -2.450 -5.494 -5.695 1.00 0.00 C ATOM 113 C ALA A 48 -0.986 -5.699 -5.239 1.00 0.00 C ATOM 114 O ALA A 48 -0.182 -6.184 -6.031 1.00 0.00 O ATOM 115 CB ALA A 48 -2.564 -4.437 -6.802 1.00 0.00 C ATOM 0 H ALA A 48 -3.725 -4.149 -4.748 1.00 0.00 H new ATOM 0 HA ALA A 48 -2.755 -6.474 -6.062 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -1.910 -4.707 -7.631 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -3.595 -4.388 -7.154 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -2.269 -3.464 -6.408 1.00 0.00 H new ATOM 121 N THR A 49 -0.622 -5.301 -4.005 1.00 0.00 N ATOM 122 CA THR A 49 0.737 -5.418 -3.430 1.00 0.00 C ATOM 123 C THR A 49 0.821 -5.814 -1.949 1.00 0.00 C ATOM 124 O THR A 49 1.855 -6.344 -1.549 1.00 0.00 O ATOM 125 CB THR A 49 1.519 -4.108 -3.620 1.00 0.00 C ATOM 126 OG1 THR A 49 0.873 -3.040 -2.958 1.00 0.00 O ATOM 127 CG2 THR A 49 1.702 -3.748 -5.094 1.00 0.00 C ATOM 0 H THR A 49 -1.285 -4.875 -3.358 1.00 0.00 H new ATOM 0 HA THR A 49 1.174 -6.247 -3.987 1.00 0.00 H new ATOM 0 HB THR A 49 2.506 -4.271 -3.186 1.00 0.00 H new ATOM 0 HG1 THR A 49 -0.026 -3.319 -2.686 1.00 0.00 H new ATOM 0 HG21 THR A 49 2.260 -2.815 -5.174 1.00 0.00 H new ATOM 0 HG22 THR A 49 2.251 -4.544 -5.597 1.00 0.00 H new ATOM 0 HG23 THR A 49 0.725 -3.628 -5.563 1.00 0.00 H new ATOM 135 N LYS A 50 -0.254 -5.681 -1.155 1.00 0.00 N ATOM 136 CA LYS A 50 -0.248 -5.819 0.323 1.00 0.00 C ATOM 137 C LYS A 50 0.784 -4.866 0.958 1.00 0.00 C ATOM 138 O LYS A 50 1.576 -5.214 1.832 1.00 0.00 O ATOM 139 CB LYS A 50 -0.170 -7.297 0.777 1.00 0.00 C ATOM 140 CG LYS A 50 -1.519 -8.052 0.717 1.00 0.00 C ATOM 141 CD LYS A 50 -2.273 -7.886 -0.610 1.00 0.00 C ATOM 142 CE LYS A 50 -3.635 -8.581 -0.671 1.00 0.00 C ATOM 143 NZ LYS A 50 -3.514 -10.035 -0.845 1.00 0.00 N ATOM 0 H LYS A 50 -1.180 -5.469 -1.527 1.00 0.00 H new ATOM 0 HA LYS A 50 -1.211 -5.491 0.714 1.00 0.00 H new ATOM 0 HB2 LYS A 50 0.554 -7.820 0.152 1.00 0.00 H new ATOM 0 HB3 LYS A 50 0.208 -7.332 1.799 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -1.337 -9.113 0.889 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -2.155 -7.702 1.530 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -2.416 -6.822 -0.799 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -1.649 -8.272 -1.416 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -4.188 -8.372 0.245 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -4.215 -8.166 -1.495 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -4.462 -10.460 -0.881 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -3.010 -10.238 -1.732 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -2.984 -10.437 -0.046 1.00 0.00 H new ATOM 157 N THR A 51 0.741 -3.617 0.495 1.00 0.00 N ATOM 158 CA THR A 51 1.601 -2.499 0.881 1.00 0.00 C ATOM 159 C THR A 51 0.748 -1.213 0.921 1.00 0.00 C ATOM 160 O THR A 51 -0.394 -1.195 0.444 1.00 0.00 O ATOM 161 CB THR A 51 2.797 -2.461 -0.104 1.00 0.00 C ATOM 162 OG1 THR A 51 3.795 -3.311 0.410 1.00 0.00 O ATOM 163 CG2 THR A 51 3.467 -1.114 -0.379 1.00 0.00 C ATOM 0 H THR A 51 0.056 -3.341 -0.209 1.00 0.00 H new ATOM 0 HA THR A 51 2.023 -2.605 1.880 1.00 0.00 H new ATOM 0 HB THR A 51 2.361 -2.755 -1.059 1.00 0.00 H new ATOM 0 HG1 THR A 51 3.378 -4.023 0.938 1.00 0.00 H new ATOM 0 HG21 THR A 51 4.285 -1.252 -1.087 1.00 0.00 H new ATOM 0 HG22 THR A 51 2.736 -0.423 -0.799 1.00 0.00 H new ATOM 0 HG23 THR A 51 3.859 -0.705 0.553 1.00 0.00 H new ATOM 171 N TRP A 52 1.304 -0.117 1.449 1.00 0.00 N ATOM 172 CA TRP A 52 0.666 1.201 1.412 1.00 0.00 C ATOM 173 C TRP A 52 1.200 2.027 0.242 1.00 0.00 C ATOM 174 O TRP A 52 2.391 2.010 -0.061 1.00 0.00 O ATOM 175 CB TRP A 52 0.907 1.950 2.730 1.00 0.00 C ATOM 176 CG TRP A 52 0.106 1.440 3.884 1.00 0.00 C ATOM 177 CD1 TRP A 52 0.549 0.639 4.882 1.00 0.00 C ATOM 178 CD2 TRP A 52 -1.283 1.750 4.197 1.00 0.00 C ATOM 179 NE1 TRP A 52 -0.468 0.449 5.801 1.00 0.00 N ATOM 180 CE2 TRP A 52 -1.614 1.134 5.440 1.00 0.00 C ATOM 181 CE3 TRP A 52 -2.280 2.526 3.568 1.00 0.00 C ATOM 182 CZ2 TRP A 52 -2.871 1.296 6.042 1.00 0.00 C ATOM 183 CZ3 TRP A 52 -3.547 2.698 4.161 1.00 0.00 C ATOM 184 CH2 TRP A 52 -3.841 2.091 5.398 1.00 0.00 C ATOM 0 H TRP A 52 2.211 -0.120 1.915 1.00 0.00 H new ATOM 0 HA TRP A 52 -0.406 1.055 1.277 1.00 0.00 H new ATOM 0 HB2 TRP A 52 1.966 1.887 2.982 1.00 0.00 H new ATOM 0 HB3 TRP A 52 0.677 3.005 2.582 1.00 0.00 H new ATOM 0 HD1 TRP A 52 1.540 0.215 4.950 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -0.383 -0.125 6.640 1.00 0.00 H new ATOM 0 HE3 TRP A 52 -2.069 2.995 2.618 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 -3.092 0.819 6.985 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 -4.296 3.298 3.665 1.00 0.00 H new ATOM 0 HH2 TRP A 52 -4.810 2.235 5.853 1.00 0.00 H new ATOM 195 N THR A 53 0.304 2.757 -0.424 1.00 0.00 N ATOM 196 CA THR A 53 0.570 3.554 -1.633 1.00 0.00 C ATOM 197 C THR A 53 -0.125 4.922 -1.507 1.00 0.00 C ATOM 198 O THR A 53 -1.078 5.061 -0.744 1.00 0.00 O ATOM 199 CB THR A 53 0.084 2.749 -2.854 1.00 0.00 C ATOM 200 OG1 THR A 53 0.792 1.529 -2.911 1.00 0.00 O ATOM 201 CG2 THR A 53 0.343 3.424 -4.200 1.00 0.00 C ATOM 0 H THR A 53 -0.670 2.815 -0.127 1.00 0.00 H new ATOM 0 HA THR A 53 1.635 3.751 -1.757 1.00 0.00 H new ATOM 0 HB THR A 53 -0.991 2.640 -2.713 1.00 0.00 H new ATOM 0 HG1 THR A 53 0.487 1.010 -3.684 1.00 0.00 H new ATOM 0 HG21 THR A 53 -0.030 2.789 -5.003 1.00 0.00 H new ATOM 0 HG22 THR A 53 -0.170 4.385 -4.229 1.00 0.00 H new ATOM 0 HG23 THR A 53 1.414 3.580 -4.329 1.00 0.00 H new ATOM 209 N TRP A 54 0.343 5.957 -2.215 1.00 0.00 N ATOM 210 CA TRP A 54 -0.160 7.330 -2.056 1.00 0.00 C ATOM 211 C TRP A 54 -1.101 7.729 -3.196 1.00 0.00 C ATOM 212 O TRP A 54 -0.783 7.562 -4.376 1.00 0.00 O ATOM 213 CB TRP A 54 1.012 8.306 -1.910 1.00 0.00 C ATOM 214 CG TRP A 54 0.659 9.761 -1.986 1.00 0.00 C ATOM 215 CD1 TRP A 54 0.611 10.497 -3.121 1.00 0.00 C ATOM 216 CD2 TRP A 54 0.374 10.682 -0.893 1.00 0.00 C ATOM 217 NE1 TRP A 54 0.324 11.811 -2.806 1.00 0.00 N ATOM 218 CE2 TRP A 54 0.232 11.991 -1.443 1.00 0.00 C ATOM 219 CE3 TRP A 54 0.287 10.553 0.507 1.00 0.00 C ATOM 220 CZ2 TRP A 54 0.081 13.132 -0.643 1.00 0.00 C ATOM 221 CZ3 TRP A 54 0.104 11.688 1.316 1.00 0.00 C ATOM 222 CH2 TRP A 54 0.032 12.978 0.752 1.00 0.00 C ATOM 0 H TRP A 54 1.080 5.868 -2.914 1.00 0.00 H new ATOM 0 HA TRP A 54 -0.754 7.373 -1.143 1.00 0.00 H new ATOM 0 HB2 TRP A 54 1.500 8.119 -0.953 1.00 0.00 H new ATOM 0 HB3 TRP A 54 1.743 8.087 -2.689 1.00 0.00 H new ATOM 0 HD1 TRP A 54 0.772 10.116 -4.119 1.00 0.00 H new ATOM 0 HE1 TRP A 54 0.197 12.553 -3.494 1.00 0.00 H new ATOM 0 HE3 TRP A 54 0.361 9.576 0.962 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 0.004 14.112 -1.091 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 0.017 11.570 2.386 1.00 0.00 H new ATOM 0 HH2 TRP A 54 -0.060 13.844 1.390 1.00 0.00 H new ATOM 233 N THR A 55 -2.229 8.331 -2.817 1.00 0.00 N ATOM 234 CA THR A 55 -3.326 8.774 -3.678 1.00 0.00 C ATOM 235 C THR A 55 -3.437 10.291 -3.537 1.00 0.00 C ATOM 236 O THR A 55 -3.722 10.794 -2.447 1.00 0.00 O ATOM 237 CB THR A 55 -4.621 8.078 -3.222 1.00 0.00 C ATOM 238 OG1 THR A 55 -4.524 6.692 -3.442 1.00 0.00 O ATOM 239 CG2 THR A 55 -5.908 8.532 -3.911 1.00 0.00 C ATOM 0 H THR A 55 -2.413 8.536 -1.835 1.00 0.00 H new ATOM 0 HA THR A 55 -3.150 8.519 -4.723 1.00 0.00 H new ATOM 0 HB THR A 55 -4.701 8.353 -2.170 1.00 0.00 H new ATOM 0 HG1 THR A 55 -5.101 6.219 -2.807 1.00 0.00 H new ATOM 0 HG21 THR A 55 -6.753 7.973 -3.509 1.00 0.00 H new ATOM 0 HG22 THR A 55 -6.060 9.597 -3.733 1.00 0.00 H new ATOM 0 HG23 THR A 55 -5.830 8.351 -4.983 1.00 0.00 H new ATOM 247 N GLU A 56 -3.206 11.047 -4.619 1.00 0.00 N ATOM 248 CA GLU A 56 -3.317 12.513 -4.593 1.00 0.00 C ATOM 249 C GLU A 56 -4.789 12.987 -4.627 1.00 0.00 C ATOM 250 O GLU A 56 -5.208 13.772 -5.469 1.00 0.00 O ATOM 251 CB GLU A 56 -2.436 13.140 -5.693 1.00 0.00 C ATOM 252 CG GLU A 56 -2.059 14.598 -5.369 1.00 0.00 C ATOM 253 CD GLU A 56 -1.176 14.703 -4.125 1.00 0.00 C ATOM 254 OE1 GLU A 56 0.038 14.439 -4.261 1.00 0.00 O ATOM 255 OE2 GLU A 56 -1.731 15.028 -3.051 1.00 0.00 O ATOM 0 H GLU A 56 -2.940 10.666 -5.527 1.00 0.00 H new ATOM 0 HA GLU A 56 -2.931 12.873 -3.639 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -1.528 12.549 -5.811 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -2.965 13.105 -6.645 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -1.537 15.035 -6.221 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -2.967 15.182 -5.218 1.00 0.00 H new HETATM 262 N NH2 A 57 -5.608 12.504 -3.698 1.00 0.00 N TER 265 NH2 A 57