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 74:sc= 1.21 USER MOD Set 1.2: A 55 THR OG1 : rot 43:sc= 2.27 USER MOD Single : A 49 THR OG1 : rot -92:sc= 0.851 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 THR OG1 : rot 65:sc= 1.14 USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 41 -3.700 14.362 0.128 1.00 0.00 N ATOM 2 CA GLY A 41 -2.363 13.865 0.486 1.00 0.00 C ATOM 3 C GLY A 41 -2.465 12.768 1.533 1.00 0.00 C ATOM 4 O GLY A 41 -2.205 13.026 2.705 1.00 0.00 O ATOM 0 HA2 GLY A 41 -1.861 13.482 -0.403 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -1.754 14.685 0.868 1.00 0.00 H new ATOM 10 N GLU A 42 -2.878 11.565 1.126 1.00 0.00 N ATOM 11 CA GLU A 42 -3.102 10.435 2.032 1.00 0.00 C ATOM 12 C GLU A 42 -2.587 9.110 1.455 1.00 0.00 C ATOM 13 O GLU A 42 -2.369 8.960 0.246 1.00 0.00 O ATOM 14 CB GLU A 42 -4.597 10.339 2.399 1.00 0.00 C ATOM 15 CG GLU A 42 -5.473 9.817 1.246 1.00 0.00 C ATOM 16 CD GLU A 42 -6.967 9.877 1.562 1.00 0.00 C ATOM 17 OE1 GLU A 42 -7.361 9.312 2.607 1.00 0.00 O ATOM 18 OE2 GLU A 42 -7.698 10.474 0.742 1.00 0.00 O ATOM 0 H GLU A 42 -3.068 11.346 0.148 1.00 0.00 H new ATOM 0 HA GLU A 42 -2.526 10.621 2.938 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -4.711 9.681 3.260 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -4.954 11.324 2.701 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -5.272 10.403 0.349 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -5.195 8.787 1.022 1.00 0.00 H new ATOM 25 N TRP A 43 -2.403 8.119 2.328 1.00 0.00 N ATOM 26 CA TRP A 43 -2.114 6.757 1.920 1.00 0.00 C ATOM 27 C TRP A 43 -3.410 5.964 1.710 1.00 0.00 C ATOM 28 O TRP A 43 -4.283 5.965 2.574 1.00 0.00 O ATOM 29 CB TRP A 43 -1.224 6.098 2.989 1.00 0.00 C ATOM 30 CG TRP A 43 0.158 6.670 3.091 1.00 0.00 C ATOM 31 CD1 TRP A 43 0.585 7.572 4.003 1.00 0.00 C ATOM 32 CD2 TRP A 43 1.324 6.339 2.283 1.00 0.00 C ATOM 33 NE1 TRP A 43 1.914 7.876 3.761 1.00 0.00 N ATOM 34 CE2 TRP A 43 2.437 7.093 2.752 1.00 0.00 C ATOM 35 CE3 TRP A 43 1.553 5.429 1.232 1.00 0.00 C ATOM 36 CZ2 TRP A 43 3.724 6.948 2.207 1.00 0.00 C ATOM 37 CZ3 TRP A 43 2.841 5.255 0.687 1.00 0.00 C ATOM 38 CH2 TRP A 43 3.924 6.015 1.170 1.00 0.00 C ATOM 0 H TRP A 43 -2.452 8.246 3.339 1.00 0.00 H new ATOM 0 HA TRP A 43 -1.585 6.764 0.967 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -1.714 6.191 3.958 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -1.147 5.033 2.772 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -0.017 7.990 4.796 1.00 0.00 H new ATOM 0 HE1 TRP A 43 2.441 8.589 4.265 1.00 0.00 H new ATOM 0 HE3 TRP A 43 0.728 4.855 0.837 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 4.547 7.542 2.577 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 2.998 4.536 -0.104 1.00 0.00 H new ATOM 0 HH2 TRP A 43 4.908 5.883 0.745 1.00 0.00 H new ATOM 49 N THR A 44 -3.481 5.222 0.600 1.00 0.00 N ATOM 50 CA THR A 44 -4.529 4.229 0.319 1.00 0.00 C ATOM 51 C THR A 44 -3.889 2.840 0.486 1.00 0.00 C ATOM 52 O THR A 44 -2.687 2.673 0.247 1.00 0.00 O ATOM 53 CB THR A 44 -5.104 4.431 -1.097 1.00 0.00 C ATOM 54 OG1 THR A 44 -5.687 5.715 -1.210 1.00 0.00 O ATOM 55 CG2 THR A 44 -6.224 3.445 -1.462 1.00 0.00 C ATOM 0 H THR A 44 -2.793 5.296 -0.150 1.00 0.00 H new ATOM 0 HA THR A 44 -5.368 4.336 1.006 1.00 0.00 H new ATOM 0 HB THR A 44 -4.254 4.282 -1.762 1.00 0.00 H new ATOM 0 HG1 THR A 44 -4.980 6.391 -1.268 1.00 0.00 H new ATOM 0 HG21 THR A 44 -6.576 3.652 -2.473 1.00 0.00 H new ATOM 0 HG22 THR A 44 -5.842 2.425 -1.412 1.00 0.00 H new ATOM 0 HG23 THR A 44 -7.050 3.557 -0.760 1.00 0.00 H new ATOM 63 N TRP A 45 -4.648 1.837 0.945 1.00 0.00 N ATOM 64 CA TRP A 45 -4.164 0.455 1.016 1.00 0.00 C ATOM 65 C TRP A 45 -4.255 -0.203 -0.367 1.00 0.00 C ATOM 66 O TRP A 45 -5.260 -0.031 -1.055 1.00 0.00 O ATOM 67 CB TRP A 45 -4.963 -0.311 2.091 1.00 0.00 C ATOM 68 CG TRP A 45 -4.683 -1.779 2.219 1.00 0.00 C ATOM 69 CD1 TRP A 45 -5.560 -2.784 1.985 1.00 0.00 C ATOM 70 CD2 TRP A 45 -3.448 -2.426 2.643 1.00 0.00 C ATOM 71 NE1 TRP A 45 -4.947 -4.003 2.231 1.00 0.00 N ATOM 72 CE2 TRP A 45 -3.645 -3.839 2.655 1.00 0.00 C ATOM 73 CE3 TRP A 45 -2.181 -1.945 3.016 1.00 0.00 C ATOM 74 CZ2 TRP A 45 -2.633 -4.731 3.041 1.00 0.00 C ATOM 75 CZ3 TRP A 45 -1.160 -2.826 3.399 1.00 0.00 C ATOM 76 CH2 TRP A 45 -1.380 -4.213 3.412 1.00 0.00 C ATOM 0 H TRP A 45 -5.606 1.960 1.274 1.00 0.00 H new ATOM 0 HA TRP A 45 -3.114 0.435 1.309 1.00 0.00 H new ATOM 0 HB2 TRP A 45 -4.771 0.158 3.056 1.00 0.00 H new ATOM 0 HB3 TRP A 45 -6.025 -0.184 1.881 1.00 0.00 H new ATOM 0 HD1 TRP A 45 -6.581 -2.656 1.657 1.00 0.00 H new ATOM 0 HE1 TRP A 45 -5.402 -4.908 2.113 1.00 0.00 H new ATOM 0 HE3 TRP A 45 -1.991 -0.882 3.007 1.00 0.00 H new ATOM 0 HZ2 TRP A 45 -2.813 -5.796 3.053 1.00 0.00 H new ATOM 0 HZ3 TRP A 45 -0.195 -2.435 3.687 1.00 0.00 H new ATOM 0 HH2 TRP A 45 -0.586 -4.882 3.707 1.00 0.00 H new ATOM 87 N ASP A 46 -3.259 -1.011 -0.757 1.00 0.00 N ATOM 88 CA ASP A 46 -3.193 -1.600 -2.094 1.00 0.00 C ATOM 89 C ASP A 46 -3.074 -3.126 -2.049 1.00 0.00 C ATOM 90 O ASP A 46 -1.992 -3.705 -1.930 1.00 0.00 O ATOM 91 CB ASP A 46 -2.094 -0.942 -2.932 1.00 0.00 C ATOM 92 CG ASP A 46 -2.139 -1.413 -4.394 1.00 0.00 C ATOM 93 OD1 ASP A 46 -3.259 -1.527 -4.938 1.00 0.00 O ATOM 94 OD2 ASP A 46 -1.050 -1.660 -4.951 1.00 0.00 O ATOM 0 H ASP A 46 -2.480 -1.272 -0.153 1.00 0.00 H new ATOM 0 HA ASP A 46 -4.139 -1.393 -2.594 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -2.207 0.142 -2.895 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -1.119 -1.176 -2.504 1.00 0.00 H new ATOM 99 N ASP A 47 -4.234 -3.771 -2.185 1.00 0.00 N ATOM 100 CA ASP A 47 -4.441 -5.215 -2.276 1.00 0.00 C ATOM 101 C ASP A 47 -3.561 -5.916 -3.325 1.00 0.00 C ATOM 102 O ASP A 47 -3.164 -7.057 -3.108 1.00 0.00 O ATOM 103 CB ASP A 47 -5.936 -5.497 -2.538 1.00 0.00 C ATOM 104 CG ASP A 47 -6.507 -4.843 -3.812 1.00 0.00 C ATOM 105 OD1 ASP A 47 -6.452 -3.597 -3.915 1.00 0.00 O ATOM 106 OD2 ASP A 47 -7.022 -5.606 -4.658 1.00 0.00 O ATOM 0 H ASP A 47 -5.115 -3.260 -2.238 1.00 0.00 H new ATOM 0 HA ASP A 47 -4.133 -5.638 -1.320 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -6.081 -6.575 -2.605 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -6.512 -5.150 -1.680 1.00 0.00 H new ATOM 111 N ALA A 48 -3.204 -5.235 -4.421 1.00 0.00 N ATOM 112 CA ALA A 48 -2.323 -5.782 -5.452 1.00 0.00 C ATOM 113 C ALA A 48 -0.830 -5.824 -5.070 1.00 0.00 C ATOM 114 O ALA A 48 -0.062 -6.466 -5.777 1.00 0.00 O ATOM 115 CB ALA A 48 -2.512 -4.951 -6.725 1.00 0.00 C ATOM 0 H ALA A 48 -3.521 -4.285 -4.615 1.00 0.00 H new ATOM 0 HA ALA A 48 -2.607 -6.825 -5.595 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -1.865 -5.339 -7.512 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -3.551 -5.011 -7.048 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -2.254 -3.911 -6.523 1.00 0.00 H new ATOM 121 N THR A 49 -0.404 -5.108 -4.018 1.00 0.00 N ATOM 122 CA THR A 49 0.995 -5.053 -3.516 1.00 0.00 C ATOM 123 C THR A 49 1.095 -5.377 -2.028 1.00 0.00 C ATOM 124 O THR A 49 2.206 -5.406 -1.496 1.00 0.00 O ATOM 125 CB THR A 49 1.651 -3.687 -3.775 1.00 0.00 C ATOM 126 OG1 THR A 49 0.917 -2.677 -3.126 1.00 0.00 O ATOM 127 CG2 THR A 49 1.798 -3.352 -5.262 1.00 0.00 C ATOM 0 H THR A 49 -1.039 -4.529 -3.469 1.00 0.00 H new ATOM 0 HA THR A 49 1.532 -5.818 -4.077 1.00 0.00 H new ATOM 0 HB THR A 49 2.661 -3.744 -3.370 1.00 0.00 H new ATOM 0 HG1 THR A 49 0.252 -2.308 -3.744 1.00 0.00 H new ATOM 0 HG21 THR A 49 2.268 -2.375 -5.370 1.00 0.00 H new ATOM 0 HG22 THR A 49 2.417 -4.108 -5.746 1.00 0.00 H new ATOM 0 HG23 THR A 49 0.814 -3.335 -5.730 1.00 0.00 H new ATOM 135 N LYS A 50 -0.020 -5.765 -1.387 1.00 0.00 N ATOM 136 CA LYS A 50 -0.178 -5.920 0.071 1.00 0.00 C ATOM 137 C LYS A 50 0.638 -4.873 0.846 1.00 0.00 C ATOM 138 O LYS A 50 1.340 -5.183 1.804 1.00 0.00 O ATOM 139 CB LYS A 50 0.172 -7.365 0.477 1.00 0.00 C ATOM 140 CG LYS A 50 -0.573 -8.467 -0.308 1.00 0.00 C ATOM 141 CD LYS A 50 -2.081 -8.503 -0.007 1.00 0.00 C ATOM 142 CE LYS A 50 -2.848 -9.349 -1.029 1.00 0.00 C ATOM 143 NZ LYS A 50 -4.303 -9.149 -0.905 1.00 0.00 N ATOM 0 H LYS A 50 -0.876 -5.990 -1.894 1.00 0.00 H new ATOM 0 HA LYS A 50 -1.219 -5.738 0.337 1.00 0.00 H new ATOM 0 HB2 LYS A 50 1.244 -7.512 0.349 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -0.042 -7.489 1.538 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -0.425 -8.308 -1.376 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -0.136 -9.436 -0.066 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -2.242 -8.907 0.993 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -2.476 -7.487 -0.008 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -2.527 -9.085 -2.037 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -2.610 -10.403 -0.884 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -4.795 -9.735 -1.610 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -4.611 -9.424 0.050 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -4.531 -8.147 -1.067 1.00 0.00 H new ATOM 157 N THR A 51 0.555 -3.626 0.382 1.00 0.00 N ATOM 158 CA THR A 51 1.353 -2.485 0.843 1.00 0.00 C ATOM 159 C THR A 51 0.487 -1.225 0.752 1.00 0.00 C ATOM 160 O THR A 51 -0.632 -1.254 0.237 1.00 0.00 O ATOM 161 CB THR A 51 2.674 -2.356 0.032 1.00 0.00 C ATOM 162 OG1 THR A 51 3.365 -3.587 -0.028 1.00 0.00 O ATOM 163 CG2 THR A 51 3.707 -1.414 0.667 1.00 0.00 C ATOM 0 H THR A 51 -0.099 -3.370 -0.358 1.00 0.00 H new ATOM 0 HA THR A 51 1.654 -2.633 1.880 1.00 0.00 H new ATOM 0 HB THR A 51 2.335 -1.987 -0.936 1.00 0.00 H new ATOM 0 HG1 THR A 51 2.830 -4.239 -0.527 1.00 0.00 H new ATOM 0 HG21 THR A 51 4.599 -1.378 0.042 1.00 0.00 H new ATOM 0 HG22 THR A 51 3.283 -0.413 0.752 1.00 0.00 H new ATOM 0 HG23 THR A 51 3.973 -1.781 1.658 1.00 0.00 H new ATOM 171 N TRP A 52 0.996 -0.104 1.248 1.00 0.00 N ATOM 172 CA TRP A 52 0.336 1.189 1.173 1.00 0.00 C ATOM 173 C TRP A 52 0.898 1.942 -0.040 1.00 0.00 C ATOM 174 O TRP A 52 2.083 1.842 -0.361 1.00 0.00 O ATOM 175 CB TRP A 52 0.570 1.913 2.510 1.00 0.00 C ATOM 176 CG TRP A 52 -0.185 1.314 3.664 1.00 0.00 C ATOM 177 CD1 TRP A 52 0.273 0.409 4.562 1.00 0.00 C ATOM 178 CD2 TRP A 52 -1.551 1.616 4.072 1.00 0.00 C ATOM 179 NE1 TRP A 52 -0.724 0.124 5.481 1.00 0.00 N ATOM 180 CE2 TRP A 52 -1.843 0.907 5.272 1.00 0.00 C ATOM 181 CE3 TRP A 52 -2.539 2.486 3.575 1.00 0.00 C ATOM 182 CZ2 TRP A 52 -3.053 1.076 5.964 1.00 0.00 C ATOM 183 CZ3 TRP A 52 -3.770 2.654 4.243 1.00 0.00 C ATOM 184 CH2 TRP A 52 -4.021 1.959 5.443 1.00 0.00 C ATOM 0 H TRP A 52 1.898 -0.070 1.723 1.00 0.00 H new ATOM 0 HA TRP A 52 -0.741 1.109 1.029 1.00 0.00 H new ATOM 0 HB2 TRP A 52 1.636 1.899 2.739 1.00 0.00 H new ATOM 0 HB3 TRP A 52 0.281 2.958 2.402 1.00 0.00 H new ATOM 0 HD1 TRP A 52 1.263 -0.024 4.562 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -0.642 -0.576 6.219 1.00 0.00 H new ATOM 0 HE3 TRP A 52 -2.351 3.036 2.665 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 -3.239 0.538 6.882 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 -4.520 3.315 3.835 1.00 0.00 H new ATOM 0 HH2 TRP A 52 -4.956 2.103 5.964 1.00 0.00 H new ATOM 195 N THR A 53 0.043 2.672 -0.755 1.00 0.00 N ATOM 196 CA THR A 53 0.435 3.491 -1.912 1.00 0.00 C ATOM 197 C THR A 53 -0.149 4.888 -1.735 1.00 0.00 C ATOM 198 O THR A 53 -1.159 5.078 -1.047 1.00 0.00 O ATOM 199 CB THR A 53 0.092 2.766 -3.229 1.00 0.00 C ATOM 200 OG1 THR A 53 0.996 1.689 -3.329 1.00 0.00 O ATOM 201 CG2 THR A 53 0.261 3.592 -4.509 1.00 0.00 C ATOM 0 H THR A 53 -0.955 2.715 -0.548 1.00 0.00 H new ATOM 0 HA THR A 53 1.515 3.628 -1.972 1.00 0.00 H new ATOM 0 HB THR A 53 -0.964 2.500 -3.173 1.00 0.00 H new ATOM 0 HG1 THR A 53 0.820 1.190 -4.154 1.00 0.00 H new ATOM 0 HG21 THR A 53 -0.008 2.984 -5.373 1.00 0.00 H new ATOM 0 HG22 THR A 53 -0.388 4.467 -4.466 1.00 0.00 H new ATOM 0 HG23 THR A 53 1.298 3.914 -4.600 1.00 0.00 H new ATOM 209 N TRP A 54 0.584 5.893 -2.213 1.00 0.00 N ATOM 210 CA TRP A 54 0.260 7.279 -1.916 1.00 0.00 C ATOM 211 C TRP A 54 -0.691 7.876 -2.944 1.00 0.00 C ATOM 212 O TRP A 54 -0.551 7.697 -4.153 1.00 0.00 O ATOM 213 CB TRP A 54 1.541 8.099 -1.742 1.00 0.00 C ATOM 214 CG TRP A 54 1.324 9.570 -1.574 1.00 0.00 C ATOM 215 CD1 TRP A 54 1.392 10.476 -2.572 1.00 0.00 C ATOM 216 CD2 TRP A 54 1.028 10.327 -0.361 1.00 0.00 C ATOM 217 NE1 TRP A 54 1.220 11.742 -2.053 1.00 0.00 N ATOM 218 CE2 TRP A 54 1.060 11.714 -0.685 1.00 0.00 C ATOM 219 CE3 TRP A 54 0.758 9.995 0.981 1.00 0.00 C ATOM 220 CZ2 TRP A 54 0.938 12.721 0.281 1.00 0.00 C ATOM 221 CZ3 TRP A 54 0.624 10.993 1.965 1.00 0.00 C ATOM 222 CH2 TRP A 54 0.742 12.352 1.622 1.00 0.00 C ATOM 0 H TRP A 54 1.404 5.769 -2.806 1.00 0.00 H new ATOM 0 HA TRP A 54 -0.278 7.310 -0.969 1.00 0.00 H new ATOM 0 HB2 TRP A 54 2.081 7.724 -0.873 1.00 0.00 H new ATOM 0 HB3 TRP A 54 2.181 7.937 -2.609 1.00 0.00 H new ATOM 0 HD1 TRP A 54 1.556 10.246 -3.614 1.00 0.00 H new ATOM 0 HE1 TRP A 54 1.212 12.594 -2.613 1.00 0.00 H new ATOM 0 HE3 TRP A 54 0.652 8.957 1.260 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 0.994 13.762 -0.000 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 0.429 10.713 2.990 1.00 0.00 H new ATOM 0 HH2 TRP A 54 0.682 13.110 2.388 1.00 0.00 H new ATOM 233 N THR A 55 -1.628 8.651 -2.412 1.00 0.00 N ATOM 234 CA THR A 55 -2.754 9.271 -3.093 1.00 0.00 C ATOM 235 C THR A 55 -2.723 10.760 -2.771 1.00 0.00 C ATOM 236 O THR A 55 -3.041 11.181 -1.662 1.00 0.00 O ATOM 237 CB THR A 55 -4.084 8.578 -2.714 1.00 0.00 C ATOM 238 OG1 THR A 55 -4.077 7.929 -1.448 1.00 0.00 O ATOM 239 CG2 THR A 55 -4.374 7.490 -3.750 1.00 0.00 C ATOM 0 H THR A 55 -1.618 8.879 -1.418 1.00 0.00 H new ATOM 0 HA THR A 55 -2.678 9.151 -4.174 1.00 0.00 H new ATOM 0 HB THR A 55 -4.830 9.372 -2.678 1.00 0.00 H new ATOM 0 HG1 THR A 55 -3.637 8.505 -0.788 1.00 0.00 H new ATOM 0 HG21 THR A 55 -5.309 6.989 -3.500 1.00 0.00 H new ATOM 0 HG22 THR A 55 -4.458 7.942 -4.738 1.00 0.00 H new ATOM 0 HG23 THR A 55 -3.562 6.763 -3.751 1.00 0.00 H new ATOM 247 N GLU A 56 -2.268 11.552 -3.746 1.00 0.00 N ATOM 248 CA GLU A 56 -1.931 12.978 -3.630 1.00 0.00 C ATOM 249 C GLU A 56 -3.081 13.917 -3.204 1.00 0.00 C ATOM 250 O GLU A 56 -2.850 15.097 -2.963 1.00 0.00 O ATOM 251 CB GLU A 56 -1.283 13.426 -4.960 1.00 0.00 C ATOM 252 CG GLU A 56 0.113 12.807 -5.188 1.00 0.00 C ATOM 253 CD GLU A 56 1.274 13.652 -4.649 1.00 0.00 C ATOM 254 OE1 GLU A 56 1.074 14.353 -3.631 1.00 0.00 O ATOM 255 OE2 GLU A 56 2.368 13.548 -5.247 1.00 0.00 O ATOM 0 H GLU A 56 -2.116 11.198 -4.690 1.00 0.00 H new ATOM 0 HA GLU A 56 -1.234 13.069 -2.797 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -1.937 13.150 -5.788 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -1.199 14.513 -4.969 1.00 0.00 H new ATOM 0 HG2 GLU A 56 0.144 11.825 -4.716 1.00 0.00 H new ATOM 0 HG3 GLU A 56 0.258 12.651 -6.257 1.00 0.00 H new HETATM 262 N NH2 A 57 -4.313 13.443 -3.030 1.00 0.00 N TER 265 NH2 A 57