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 49 THR OG1 : rot -53:sc= 2.51 USER MOD Set 1.2: A 51 THR OG1 : rot -35:sc= 1.25 USER MOD Single : A 44 THR OG1 : rot 180:sc= -0.0546 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 41 -2.558 14.523 -1.208 1.00 0.00 N ATOM 2 CA GLY A 41 -1.296 13.955 -0.717 1.00 0.00 C ATOM 3 C GLY A 41 -1.571 13.088 0.495 1.00 0.00 C ATOM 4 O GLY A 41 -1.429 13.530 1.632 1.00 0.00 O ATOM 0 HA2 GLY A 41 -0.822 13.364 -1.500 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -0.602 14.754 -0.456 1.00 0.00 H new ATOM 10 N GLU A 42 -2.022 11.864 0.231 1.00 0.00 N ATOM 11 CA GLU A 42 -2.536 10.936 1.235 1.00 0.00 C ATOM 12 C GLU A 42 -2.196 9.477 0.907 1.00 0.00 C ATOM 13 O GLU A 42 -1.660 9.169 -0.157 1.00 0.00 O ATOM 14 CB GLU A 42 -4.053 11.149 1.395 1.00 0.00 C ATOM 15 CG GLU A 42 -4.866 10.990 0.095 1.00 0.00 C ATOM 16 CD GLU A 42 -5.795 9.779 0.146 1.00 0.00 C ATOM 17 OE1 GLU A 42 -5.332 8.682 -0.236 1.00 0.00 O ATOM 18 OE2 GLU A 42 -6.955 9.972 0.576 1.00 0.00 O ATOM 0 H GLU A 42 -2.040 11.480 -0.714 1.00 0.00 H new ATOM 0 HA GLU A 42 -2.046 11.148 2.185 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -4.430 10.440 2.132 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -4.226 12.148 1.796 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -5.454 11.891 -0.077 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -4.184 10.888 -0.749 1.00 0.00 H new ATOM 25 N TRP A 43 -2.516 8.572 1.832 1.00 0.00 N ATOM 26 CA TRP A 43 -2.183 7.152 1.768 1.00 0.00 C ATOM 27 C TRP A 43 -3.452 6.295 1.742 1.00 0.00 C ATOM 28 O TRP A 43 -4.388 6.548 2.497 1.00 0.00 O ATOM 29 CB TRP A 43 -1.320 6.787 2.986 1.00 0.00 C ATOM 30 CG TRP A 43 0.057 7.375 3.004 1.00 0.00 C ATOM 31 CD1 TRP A 43 0.476 8.424 3.752 1.00 0.00 C ATOM 32 CD2 TRP A 43 1.238 6.892 2.299 1.00 0.00 C ATOM 33 NE1 TRP A 43 1.826 8.632 3.539 1.00 0.00 N ATOM 34 CE2 TRP A 43 2.361 7.674 2.701 1.00 0.00 C ATOM 35 CE3 TRP A 43 1.476 5.824 1.407 1.00 0.00 C ATOM 36 CZ2 TRP A 43 3.664 7.396 2.259 1.00 0.00 C ATOM 37 CZ3 TRP A 43 2.776 5.541 0.942 1.00 0.00 C ATOM 38 CH2 TRP A 43 3.869 6.320 1.373 1.00 0.00 C ATOM 0 H TRP A 43 -3.033 8.818 2.676 1.00 0.00 H new ATOM 0 HA TRP A 43 -1.629 6.955 0.850 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -1.843 7.105 3.888 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -1.233 5.702 3.035 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -0.148 9.008 4.413 1.00 0.00 H new ATOM 0 HE1 TRP A 43 2.360 9.398 3.950 1.00 0.00 H new ATOM 0 HE3 TRP A 43 0.649 5.214 1.076 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 4.496 7.998 2.593 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 2.935 4.725 0.253 1.00 0.00 H new ATOM 0 HH2 TRP A 43 4.865 6.092 1.023 1.00 0.00 H new ATOM 49 N THR A 44 -3.439 5.229 0.934 1.00 0.00 N ATOM 50 CA THR A 44 -4.456 4.165 0.915 1.00 0.00 C ATOM 51 C THR A 44 -3.795 2.785 0.777 1.00 0.00 C ATOM 52 O THR A 44 -2.597 2.689 0.510 1.00 0.00 O ATOM 53 CB THR A 44 -5.501 4.410 -0.185 1.00 0.00 C ATOM 54 OG1 THR A 44 -6.556 3.489 -0.027 1.00 0.00 O ATOM 55 CG2 THR A 44 -4.950 4.240 -1.603 1.00 0.00 C ATOM 0 H THR A 44 -2.697 5.076 0.252 1.00 0.00 H new ATOM 0 HA THR A 44 -4.986 4.184 1.867 1.00 0.00 H new ATOM 0 HB THR A 44 -5.827 5.444 -0.075 1.00 0.00 H new ATOM 0 HG1 THR A 44 -7.228 3.639 -0.724 1.00 0.00 H new ATOM 0 HG21 THR A 44 -5.743 4.428 -2.327 1.00 0.00 H new ATOM 0 HG22 THR A 44 -4.136 4.947 -1.764 1.00 0.00 H new ATOM 0 HG23 THR A 44 -4.578 3.223 -1.729 1.00 0.00 H new ATOM 63 N TRP A 45 -4.553 1.709 0.984 1.00 0.00 N ATOM 64 CA TRP A 45 -4.077 0.327 0.894 1.00 0.00 C ATOM 65 C TRP A 45 -4.222 -0.223 -0.532 1.00 0.00 C ATOM 66 O TRP A 45 -5.180 0.109 -1.230 1.00 0.00 O ATOM 67 CB TRP A 45 -4.863 -0.522 1.902 1.00 0.00 C ATOM 68 CG TRP A 45 -4.516 -1.975 1.962 1.00 0.00 C ATOM 69 CD1 TRP A 45 -5.311 -3.002 1.584 1.00 0.00 C ATOM 70 CD2 TRP A 45 -3.300 -2.580 2.485 1.00 0.00 C ATOM 71 NE1 TRP A 45 -4.680 -4.199 1.866 1.00 0.00 N ATOM 72 CE2 TRP A 45 -3.451 -3.995 2.456 1.00 0.00 C ATOM 73 CE3 TRP A 45 -2.098 -2.064 3.008 1.00 0.00 C ATOM 74 CZ2 TRP A 45 -2.472 -4.857 2.972 1.00 0.00 C ATOM 75 CZ3 TRP A 45 -1.099 -2.918 3.505 1.00 0.00 C ATOM 76 CH2 TRP A 45 -1.292 -4.307 3.502 1.00 0.00 C ATOM 0 H TRP A 45 -5.542 1.775 1.225 1.00 0.00 H new ATOM 0 HA TRP A 45 -3.014 0.290 1.134 1.00 0.00 H new ATOM 0 HB2 TRP A 45 -4.718 -0.095 2.894 1.00 0.00 H new ATOM 0 HB3 TRP A 45 -5.924 -0.434 1.669 1.00 0.00 H new ATOM 0 HD1 TRP A 45 -6.287 -2.902 1.132 1.00 0.00 H new ATOM 0 HE1 TRP A 45 -5.074 -5.118 1.663 1.00 0.00 H new ATOM 0 HE3 TRP A 45 -1.942 -0.996 3.027 1.00 0.00 H new ATOM 0 HZ2 TRP A 45 -2.623 -5.926 2.962 1.00 0.00 H new ATOM 0 HZ3 TRP A 45 -0.179 -2.503 3.891 1.00 0.00 H new ATOM 0 HH2 TRP A 45 -0.531 -4.957 3.908 1.00 0.00 H new ATOM 87 N ASP A 46 -3.323 -1.131 -0.933 1.00 0.00 N ATOM 88 CA ASP A 46 -3.308 -1.716 -2.275 1.00 0.00 C ATOM 89 C ASP A 46 -3.077 -3.238 -2.224 1.00 0.00 C ATOM 90 O ASP A 46 -1.936 -3.705 -2.257 1.00 0.00 O ATOM 91 CB ASP A 46 -2.260 -0.963 -3.111 1.00 0.00 C ATOM 92 CG ASP A 46 -2.170 -1.381 -4.584 1.00 0.00 C ATOM 93 OD1 ASP A 46 -2.903 -2.310 -4.993 1.00 0.00 O ATOM 94 OD2 ASP A 46 -1.356 -0.748 -5.291 1.00 0.00 O ATOM 0 H ASP A 46 -2.580 -1.482 -0.328 1.00 0.00 H new ATOM 0 HA ASP A 46 -4.279 -1.599 -2.755 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -2.482 0.103 -3.066 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -1.282 -1.105 -2.650 1.00 0.00 H new ATOM 99 N ASP A 47 -4.165 -4.019 -2.180 1.00 0.00 N ATOM 100 CA ASP A 47 -4.154 -5.491 -2.146 1.00 0.00 C ATOM 101 C ASP A 47 -3.409 -6.152 -3.316 1.00 0.00 C ATOM 102 O ASP A 47 -2.841 -7.224 -3.125 1.00 0.00 O ATOM 103 CB ASP A 47 -5.597 -6.021 -2.081 1.00 0.00 C ATOM 104 CG ASP A 47 -6.137 -6.029 -0.650 1.00 0.00 C ATOM 105 OD1 ASP A 47 -5.610 -6.828 0.155 1.00 0.00 O ATOM 106 OD2 ASP A 47 -7.064 -5.236 -0.381 1.00 0.00 O ATOM 0 H ASP A 47 -5.109 -3.632 -2.167 1.00 0.00 H new ATOM 0 HA ASP A 47 -3.598 -5.763 -1.249 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -6.239 -5.403 -2.708 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -5.631 -7.032 -2.488 1.00 0.00 H new ATOM 111 N ALA A 48 -3.318 -5.500 -4.484 1.00 0.00 N ATOM 112 CA ALA A 48 -2.468 -5.950 -5.595 1.00 0.00 C ATOM 113 C ALA A 48 -0.955 -5.796 -5.307 1.00 0.00 C ATOM 114 O ALA A 48 -0.131 -6.113 -6.159 1.00 0.00 O ATOM 115 CB ALA A 48 -2.894 -5.232 -6.883 1.00 0.00 C ATOM 0 H ALA A 48 -3.834 -4.643 -4.685 1.00 0.00 H new ATOM 0 HA ALA A 48 -2.617 -7.022 -5.721 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -2.265 -5.564 -7.709 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -3.936 -5.466 -7.103 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -2.784 -4.155 -6.753 1.00 0.00 H new ATOM 121 N THR A 49 -0.593 -5.306 -4.113 1.00 0.00 N ATOM 122 CA THR A 49 0.777 -5.229 -3.582 1.00 0.00 C ATOM 123 C THR A 49 0.930 -5.685 -2.123 1.00 0.00 C ATOM 124 O THR A 49 2.038 -6.040 -1.733 1.00 0.00 O ATOM 125 CB THR A 49 1.295 -3.781 -3.619 1.00 0.00 C ATOM 126 OG1 THR A 49 0.582 -2.980 -2.693 1.00 0.00 O ATOM 127 CG2 THR A 49 1.230 -3.111 -4.989 1.00 0.00 C ATOM 0 H THR A 49 -1.281 -4.934 -3.458 1.00 0.00 H new ATOM 0 HA THR A 49 1.341 -5.904 -4.226 1.00 0.00 H new ATOM 0 HB THR A 49 2.350 -3.856 -3.356 1.00 0.00 H new ATOM 0 HG1 THR A 49 -0.381 -3.078 -2.849 1.00 0.00 H new ATOM 0 HG21 THR A 49 1.616 -2.094 -4.915 1.00 0.00 H new ATOM 0 HG22 THR A 49 1.832 -3.677 -5.700 1.00 0.00 H new ATOM 0 HG23 THR A 49 0.196 -3.082 -5.331 1.00 0.00 H new ATOM 135 N LYS A 50 -0.152 -5.676 -1.323 1.00 0.00 N ATOM 136 CA LYS A 50 -0.143 -5.854 0.142 1.00 0.00 C ATOM 137 C LYS A 50 0.751 -4.793 0.825 1.00 0.00 C ATOM 138 O LYS A 50 1.390 -5.056 1.842 1.00 0.00 O ATOM 139 CB LYS A 50 0.201 -7.301 0.556 1.00 0.00 C ATOM 140 CG LYS A 50 -0.723 -8.394 -0.015 1.00 0.00 C ATOM 141 CD LYS A 50 -2.148 -8.445 0.560 1.00 0.00 C ATOM 142 CE LYS A 50 -2.156 -8.738 2.066 1.00 0.00 C ATOM 143 NZ LYS A 50 -3.460 -9.251 2.521 1.00 0.00 N ATOM 0 H LYS A 50 -1.093 -5.539 -1.693 1.00 0.00 H new ATOM 0 HA LYS A 50 -1.158 -5.687 0.503 1.00 0.00 H new ATOM 0 HB2 LYS A 50 1.223 -7.516 0.245 1.00 0.00 H new ATOM 0 HB3 LYS A 50 0.179 -7.364 1.644 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -0.793 -8.254 -1.094 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -0.251 -9.363 0.151 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -2.647 -7.494 0.374 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -2.721 -9.213 0.039 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -1.379 -9.466 2.298 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -1.913 -7.828 2.614 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -3.423 -9.436 3.544 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -4.199 -8.546 2.323 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -3.681 -10.134 2.017 1.00 0.00 H new ATOM 157 N THR A 51 0.781 -3.580 0.255 1.00 0.00 N ATOM 158 CA THR A 51 1.479 -2.384 0.750 1.00 0.00 C ATOM 159 C THR A 51 0.511 -1.194 0.874 1.00 0.00 C ATOM 160 O THR A 51 -0.639 -1.253 0.423 1.00 0.00 O ATOM 161 CB THR A 51 2.653 -1.972 -0.173 1.00 0.00 C ATOM 162 OG1 THR A 51 2.191 -1.448 -1.398 1.00 0.00 O ATOM 163 CG2 THR A 51 3.690 -3.057 -0.464 1.00 0.00 C ATOM 0 H THR A 51 0.288 -3.396 -0.619 1.00 0.00 H new ATOM 0 HA THR A 51 1.877 -2.644 1.731 1.00 0.00 H new ATOM 0 HB THR A 51 3.167 -1.209 0.412 1.00 0.00 H new ATOM 0 HG1 THR A 51 1.372 -1.915 -1.666 1.00 0.00 H new ATOM 0 HG21 THR A 51 4.463 -2.655 -1.119 1.00 0.00 H new ATOM 0 HG22 THR A 51 4.142 -3.388 0.471 1.00 0.00 H new ATOM 0 HG23 THR A 51 3.205 -3.903 -0.952 1.00 0.00 H new ATOM 171 N TRP A 52 1.003 -0.079 1.433 1.00 0.00 N ATOM 172 CA TRP A 52 0.309 1.211 1.436 1.00 0.00 C ATOM 173 C TRP A 52 0.869 2.057 0.283 1.00 0.00 C ATOM 174 O TRP A 52 2.072 2.064 0.026 1.00 0.00 O ATOM 175 CB TRP A 52 0.458 1.930 2.792 1.00 0.00 C ATOM 176 CG TRP A 52 -0.325 1.320 3.919 1.00 0.00 C ATOM 177 CD1 TRP A 52 0.139 0.438 4.835 1.00 0.00 C ATOM 178 CD2 TRP A 52 -1.722 1.560 4.274 1.00 0.00 C ATOM 179 NE1 TRP A 52 -0.887 0.075 5.692 1.00 0.00 N ATOM 180 CE2 TRP A 52 -2.067 0.716 5.370 1.00 0.00 C ATOM 181 CE3 TRP A 52 -2.725 2.429 3.796 1.00 0.00 C ATOM 182 CZ2 TRP A 52 -3.366 0.666 5.901 1.00 0.00 C ATOM 183 CZ3 TRP A 52 -4.031 2.400 4.324 1.00 0.00 C ATOM 184 CH2 TRP A 52 -4.359 1.504 5.360 1.00 0.00 C ATOM 0 H TRP A 52 1.908 -0.051 1.902 1.00 0.00 H new ATOM 0 HA TRP A 52 -0.760 1.055 1.291 1.00 0.00 H new ATOM 0 HB2 TRP A 52 1.513 1.942 3.066 1.00 0.00 H new ATOM 0 HB3 TRP A 52 0.147 2.968 2.673 1.00 0.00 H new ATOM 0 HD1 TRP A 52 1.154 0.073 4.889 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -0.784 -0.583 6.464 1.00 0.00 H new ATOM 0 HE3 TRP A 52 -2.487 3.130 3.010 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 -3.600 -0.006 6.713 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 -4.784 3.068 3.932 1.00 0.00 H new ATOM 0 HH2 TRP A 52 -5.370 1.460 5.738 1.00 0.00 H new ATOM 195 N THR A 53 -0.015 2.776 -0.411 1.00 0.00 N ATOM 196 CA THR A 53 0.220 3.493 -1.671 1.00 0.00 C ATOM 197 C THR A 53 -0.265 4.941 -1.557 1.00 0.00 C ATOM 198 O THR A 53 -1.277 5.224 -0.913 1.00 0.00 O ATOM 199 CB THR A 53 -0.492 2.736 -2.804 1.00 0.00 C ATOM 200 OG1 THR A 53 0.162 1.500 -2.974 1.00 0.00 O ATOM 201 CG2 THR A 53 -0.469 3.424 -4.172 1.00 0.00 C ATOM 0 H THR A 53 -0.977 2.881 -0.089 1.00 0.00 H new ATOM 0 HA THR A 53 1.286 3.533 -1.893 1.00 0.00 H new ATOM 0 HB THR A 53 -1.536 2.665 -2.497 1.00 0.00 H new ATOM 0 HG1 THR A 53 -0.274 0.995 -3.692 1.00 0.00 H new ATOM 0 HG21 THR A 53 -0.998 2.807 -4.898 1.00 0.00 H new ATOM 0 HG22 THR A 53 -0.956 4.396 -4.099 1.00 0.00 H new ATOM 0 HG23 THR A 53 0.564 3.559 -4.494 1.00 0.00 H new ATOM 209 N TRP A 54 0.490 5.862 -2.161 1.00 0.00 N ATOM 210 CA TRP A 54 0.307 7.310 -2.073 1.00 0.00 C ATOM 211 C TRP A 54 -0.573 7.836 -3.214 1.00 0.00 C ATOM 212 O TRP A 54 -0.271 7.630 -4.389 1.00 0.00 O ATOM 213 CB TRP A 54 1.698 7.963 -2.069 1.00 0.00 C ATOM 214 CG TRP A 54 1.775 9.450 -2.212 1.00 0.00 C ATOM 215 CD1 TRP A 54 2.060 10.120 -3.351 1.00 0.00 C ATOM 216 CD2 TRP A 54 1.656 10.462 -1.173 1.00 0.00 C ATOM 217 NE1 TRP A 54 2.149 11.472 -3.084 1.00 0.00 N ATOM 218 CE2 TRP A 54 1.922 11.737 -1.752 1.00 0.00 C ATOM 219 CE3 TRP A 54 1.375 10.422 0.207 1.00 0.00 C ATOM 220 CZ2 TRP A 54 1.938 12.914 -0.992 1.00 0.00 C ATOM 221 CZ3 TRP A 54 1.361 11.598 0.976 1.00 0.00 C ATOM 222 CH2 TRP A 54 1.657 12.837 0.384 1.00 0.00 C ATOM 0 H TRP A 54 1.281 5.605 -2.751 1.00 0.00 H new ATOM 0 HA TRP A 54 -0.218 7.566 -1.152 1.00 0.00 H new ATOM 0 HB2 TRP A 54 2.192 7.691 -1.136 1.00 0.00 H new ATOM 0 HB3 TRP A 54 2.278 7.519 -2.878 1.00 0.00 H new ATOM 0 HD1 TRP A 54 2.197 9.667 -4.322 1.00 0.00 H new ATOM 0 HE1 TRP A 54 2.357 12.184 -3.784 1.00 0.00 H new ATOM 0 HE3 TRP A 54 1.167 9.474 0.681 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 2.162 13.864 -1.455 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 1.121 11.549 2.028 1.00 0.00 H new ATOM 0 HH2 TRP A 54 1.669 13.733 0.987 1.00 0.00 H new ATOM 233 N THR A 55 -1.633 8.563 -2.855 1.00 0.00 N ATOM 234 CA THR A 55 -2.489 9.327 -3.766 1.00 0.00 C ATOM 235 C THR A 55 -2.068 10.792 -3.677 1.00 0.00 C ATOM 236 O THR A 55 -2.323 11.456 -2.670 1.00 0.00 O ATOM 237 CB THR A 55 -3.978 9.151 -3.425 1.00 0.00 C ATOM 238 OG1 THR A 55 -4.333 7.786 -3.470 1.00 0.00 O ATOM 239 CG2 THR A 55 -4.884 9.892 -4.411 1.00 0.00 C ATOM 0 H THR A 55 -1.931 8.639 -1.882 1.00 0.00 H new ATOM 0 HA THR A 55 -2.367 8.961 -4.785 1.00 0.00 H new ATOM 0 HB THR A 55 -4.117 9.562 -2.425 1.00 0.00 H new ATOM 0 HG1 THR A 55 -5.283 7.688 -3.249 1.00 0.00 H new ATOM 0 HG21 THR A 55 -5.927 9.740 -4.132 1.00 0.00 H new ATOM 0 HG22 THR A 55 -4.653 10.957 -4.387 1.00 0.00 H new ATOM 0 HG23 THR A 55 -4.718 9.507 -5.417 1.00 0.00 H new ATOM 247 N GLU A 56 -1.355 11.277 -4.698 1.00 0.00 N ATOM 248 CA GLU A 56 -0.756 12.614 -4.685 1.00 0.00 C ATOM 249 C GLU A 56 -1.785 13.746 -4.825 1.00 0.00 C ATOM 250 O GLU A 56 -1.733 14.726 -4.091 1.00 0.00 O ATOM 251 CB GLU A 56 0.325 12.698 -5.773 1.00 0.00 C ATOM 252 CG GLU A 56 1.126 14.000 -5.635 1.00 0.00 C ATOM 253 CD GLU A 56 2.482 13.910 -6.329 1.00 0.00 C ATOM 254 OE1 GLU A 56 2.502 14.022 -7.574 1.00 0.00 O ATOM 255 OE2 GLU A 56 3.478 13.723 -5.594 1.00 0.00 O ATOM 0 H GLU A 56 -1.177 10.754 -5.556 1.00 0.00 H new ATOM 0 HA GLU A 56 -0.302 12.761 -3.705 1.00 0.00 H new ATOM 0 HB2 GLU A 56 0.995 11.842 -5.695 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -0.138 12.652 -6.759 1.00 0.00 H new ATOM 0 HG2 GLU A 56 0.554 14.825 -6.061 1.00 0.00 H new ATOM 0 HG3 GLU A 56 1.273 14.226 -4.579 1.00 0.00 H new HETATM 262 N NH2 A 57 -2.734 13.642 -5.750 1.00 0.00 N TER 265 NH2 A 57