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 -33:sc= 1.03 USER MOD Set 1.2: A 51 THR OG1 : rot 86:sc= 1.22 USER MOD Set 2.1: A 44 THR OG1 : rot 72:sc= 1.26 USER MOD Set 2.2: A 55 THR OG1 : rot 47:sc= 2.28 USER MOD Single : A 50 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0199) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 41 -1.807 14.832 1.266 1.00 0.00 N ATOM 2 CA GLY A 41 -2.831 13.871 0.831 1.00 0.00 C ATOM 3 C GLY A 41 -3.117 12.859 1.929 1.00 0.00 C ATOM 4 O GLY A 41 -3.051 13.180 3.114 1.00 0.00 O ATOM 0 HA2 GLY A 41 -3.747 14.401 0.570 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -2.494 13.355 -0.068 1.00 0.00 H new ATOM 10 N GLU A 42 -3.394 11.616 1.537 1.00 0.00 N ATOM 11 CA GLU A 42 -3.523 10.492 2.459 1.00 0.00 C ATOM 12 C GLU A 42 -2.897 9.235 1.850 1.00 0.00 C ATOM 13 O GLU A 42 -2.587 9.183 0.654 1.00 0.00 O ATOM 14 CB GLU A 42 -4.999 10.288 2.862 1.00 0.00 C ATOM 15 CG GLU A 42 -5.861 9.621 1.776 1.00 0.00 C ATOM 16 CD GLU A 42 -7.246 10.258 1.660 1.00 0.00 C ATOM 17 OE1 GLU A 42 -7.299 11.400 1.155 1.00 0.00 O ATOM 18 OE2 GLU A 42 -8.224 9.593 2.066 1.00 0.00 O ATOM 0 H GLU A 42 -3.536 11.360 0.560 1.00 0.00 H new ATOM 0 HA GLU A 42 -2.976 10.711 3.376 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -5.037 9.679 3.765 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -5.433 11.256 3.112 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -5.350 9.691 0.816 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -5.969 8.560 2.002 1.00 0.00 H new ATOM 25 N TRP A 43 -2.737 8.194 2.663 1.00 0.00 N ATOM 26 CA TRP A 43 -2.321 6.888 2.170 1.00 0.00 C ATOM 27 C TRP A 43 -3.546 6.060 1.788 1.00 0.00 C ATOM 28 O TRP A 43 -4.568 6.091 2.473 1.00 0.00 O ATOM 29 CB TRP A 43 -1.463 6.189 3.226 1.00 0.00 C ATOM 30 CG TRP A 43 -0.074 6.739 3.318 1.00 0.00 C ATOM 31 CD1 TRP A 43 0.369 7.669 4.195 1.00 0.00 C ATOM 32 CD2 TRP A 43 1.084 6.364 2.514 1.00 0.00 C ATOM 33 NE1 TRP A 43 1.714 7.915 3.961 1.00 0.00 N ATOM 34 CE2 TRP A 43 2.217 7.096 2.967 1.00 0.00 C ATOM 35 CE3 TRP A 43 1.300 5.415 1.497 1.00 0.00 C ATOM 36 CZ2 TRP A 43 3.497 6.907 2.419 1.00 0.00 C ATOM 37 CZ3 TRP A 43 2.573 5.210 0.938 1.00 0.00 C ATOM 38 CH2 TRP A 43 3.669 5.962 1.390 1.00 0.00 C ATOM 0 H TRP A 43 -2.891 8.232 3.671 1.00 0.00 H new ATOM 0 HA TRP A 43 -1.714 7.006 1.273 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -1.948 6.281 4.198 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -1.411 5.125 2.996 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -0.230 8.145 4.957 1.00 0.00 H new ATOM 0 HE1 TRP A 43 2.264 8.614 4.461 1.00 0.00 H new ATOM 0 HE3 TRP A 43 0.467 4.830 1.137 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 4.338 7.479 2.782 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 2.708 4.473 0.160 1.00 0.00 H new ATOM 0 HH2 TRP A 43 4.644 5.816 0.948 1.00 0.00 H new ATOM 49 N THR A 44 -3.403 5.276 0.722 1.00 0.00 N ATOM 50 CA THR A 44 -4.411 4.350 0.215 1.00 0.00 C ATOM 51 C THR A 44 -3.776 2.971 0.086 1.00 0.00 C ATOM 52 O THR A 44 -2.696 2.805 -0.484 1.00 0.00 O ATOM 53 CB THR A 44 -5.011 4.860 -1.102 1.00 0.00 C ATOM 54 OG1 THR A 44 -5.761 6.022 -0.832 1.00 0.00 O ATOM 55 CG2 THR A 44 -5.972 3.858 -1.743 1.00 0.00 C ATOM 0 H THR A 44 -2.548 5.269 0.166 1.00 0.00 H new ATOM 0 HA THR A 44 -5.247 4.278 0.910 1.00 0.00 H new ATOM 0 HB THR A 44 -4.179 5.036 -1.784 1.00 0.00 H new ATOM 0 HG1 THR A 44 -5.153 6.764 -0.631 1.00 0.00 H new ATOM 0 HG21 THR A 44 -6.365 4.273 -2.671 1.00 0.00 H new ATOM 0 HG22 THR A 44 -5.441 2.930 -1.957 1.00 0.00 H new ATOM 0 HG23 THR A 44 -6.796 3.655 -1.059 1.00 0.00 H new ATOM 63 N TRP A 45 -4.392 1.982 0.725 1.00 0.00 N ATOM 64 CA TRP A 45 -3.921 0.603 0.708 1.00 0.00 C ATOM 65 C TRP A 45 -4.093 -0.032 -0.676 1.00 0.00 C ATOM 66 O TRP A 45 -5.062 0.245 -1.380 1.00 0.00 O ATOM 67 CB TRP A 45 -4.676 -0.173 1.789 1.00 0.00 C ATOM 68 CG TRP A 45 -4.405 -1.637 1.824 1.00 0.00 C ATOM 69 CD1 TRP A 45 -5.221 -2.618 1.381 1.00 0.00 C ATOM 70 CD2 TRP A 45 -3.226 -2.301 2.347 1.00 0.00 C ATOM 71 NE1 TRP A 45 -4.643 -3.845 1.649 1.00 0.00 N ATOM 72 CE2 TRP A 45 -3.438 -3.708 2.304 1.00 0.00 C ATOM 73 CE3 TRP A 45 -2.023 -1.835 2.898 1.00 0.00 C ATOM 74 CZ2 TRP A 45 -2.522 -4.614 2.859 1.00 0.00 C ATOM 75 CZ3 TRP A 45 -1.079 -2.729 3.417 1.00 0.00 C ATOM 76 CH2 TRP A 45 -1.331 -4.113 3.421 1.00 0.00 C ATOM 0 H TRP A 45 -5.241 2.117 1.275 1.00 0.00 H new ATOM 0 HA TRP A 45 -2.852 0.575 0.921 1.00 0.00 H new ATOM 0 HB2 TRP A 45 -4.424 0.250 2.761 1.00 0.00 H new ATOM 0 HB3 TRP A 45 -5.745 -0.021 1.643 1.00 0.00 H new ATOM 0 HD1 TRP A 45 -6.174 -2.468 0.895 1.00 0.00 H new ATOM 0 HE1 TRP A 45 -5.057 -4.741 1.393 1.00 0.00 H new ATOM 0 HE3 TRP A 45 -1.823 -0.774 2.922 1.00 0.00 H new ATOM 0 HZ2 TRP A 45 -2.726 -5.675 2.856 1.00 0.00 H new ATOM 0 HZ3 TRP A 45 -0.149 -2.353 3.818 1.00 0.00 H new ATOM 0 HH2 TRP A 45 -0.612 -4.792 3.855 1.00 0.00 H new ATOM 87 N ASP A 46 -3.205 -0.968 -1.021 1.00 0.00 N ATOM 88 CA ASP A 46 -3.145 -1.578 -2.342 1.00 0.00 C ATOM 89 C ASP A 46 -2.906 -3.088 -2.200 1.00 0.00 C ATOM 90 O ASP A 46 -1.777 -3.584 -2.272 1.00 0.00 O ATOM 91 CB ASP A 46 -2.076 -0.831 -3.156 1.00 0.00 C ATOM 92 CG ASP A 46 -2.203 -0.990 -4.673 1.00 0.00 C ATOM 93 OD1 ASP A 46 -2.939 -1.898 -5.118 1.00 0.00 O ATOM 94 OD2 ASP A 46 -1.554 -0.179 -5.369 1.00 0.00 O ATOM 0 H ASP A 46 -2.499 -1.325 -0.377 1.00 0.00 H new ATOM 0 HA ASP A 46 -4.084 -1.487 -2.887 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -2.126 0.230 -2.910 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -1.092 -1.184 -2.848 1.00 0.00 H new ATOM 99 N ASP A 47 -3.992 -3.827 -1.951 1.00 0.00 N ATOM 100 CA ASP A 47 -3.986 -5.283 -1.767 1.00 0.00 C ATOM 101 C ASP A 47 -3.389 -6.068 -2.945 1.00 0.00 C ATOM 102 O ASP A 47 -2.941 -7.197 -2.752 1.00 0.00 O ATOM 103 CB ASP A 47 -5.399 -5.771 -1.412 1.00 0.00 C ATOM 104 CG ASP A 47 -6.376 -5.671 -2.583 1.00 0.00 C ATOM 105 OD1 ASP A 47 -6.950 -4.574 -2.756 1.00 0.00 O ATOM 106 OD2 ASP A 47 -6.533 -6.695 -3.286 1.00 0.00 O ATOM 0 H ASP A 47 -4.923 -3.419 -1.870 1.00 0.00 H new ATOM 0 HA ASP A 47 -3.313 -5.489 -0.935 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -5.346 -6.807 -1.077 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -5.781 -5.185 -0.576 1.00 0.00 H new ATOM 111 N ALA A 48 -3.297 -5.458 -4.136 1.00 0.00 N ATOM 112 CA ALA A 48 -2.597 -6.007 -5.299 1.00 0.00 C ATOM 113 C ALA A 48 -1.088 -6.201 -5.070 1.00 0.00 C ATOM 114 O ALA A 48 -0.446 -6.962 -5.786 1.00 0.00 O ATOM 115 CB ALA A 48 -2.814 -5.058 -6.481 1.00 0.00 C ATOM 0 H ALA A 48 -3.719 -4.547 -4.318 1.00 0.00 H new ATOM 0 HA ALA A 48 -3.009 -6.997 -5.494 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -2.300 -5.448 -7.360 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -3.880 -4.976 -6.691 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -2.416 -4.074 -6.235 1.00 0.00 H new ATOM 121 N THR A 49 -0.522 -5.495 -4.083 1.00 0.00 N ATOM 122 CA THR A 49 0.885 -5.555 -3.664 1.00 0.00 C ATOM 123 C THR A 49 1.016 -5.632 -2.134 1.00 0.00 C ATOM 124 O THR A 49 2.127 -5.474 -1.615 1.00 0.00 O ATOM 125 CB THR A 49 1.662 -4.370 -4.268 1.00 0.00 C ATOM 126 OG1 THR A 49 3.021 -4.445 -3.906 1.00 0.00 O ATOM 127 CG2 THR A 49 1.103 -3.010 -3.836 1.00 0.00 C ATOM 0 H THR A 49 -1.061 -4.832 -3.526 1.00 0.00 H new ATOM 0 HA THR A 49 1.330 -6.473 -4.048 1.00 0.00 H new ATOM 0 HB THR A 49 1.551 -4.445 -5.350 1.00 0.00 H new ATOM 0 HG1 THR A 49 3.100 -4.838 -3.012 1.00 0.00 H new ATOM 0 HG21 THR A 49 1.691 -2.213 -4.293 1.00 0.00 H new ATOM 0 HG22 THR A 49 0.065 -2.925 -4.157 1.00 0.00 H new ATOM 0 HG23 THR A 49 1.156 -2.923 -2.751 1.00 0.00 H new ATOM 135 N LYS A 50 -0.084 -5.946 -1.426 1.00 0.00 N ATOM 136 CA LYS A 50 -0.249 -5.982 0.047 1.00 0.00 C ATOM 137 C LYS A 50 0.580 -4.918 0.785 1.00 0.00 C ATOM 138 O LYS A 50 1.219 -5.193 1.794 1.00 0.00 O ATOM 139 CB LYS A 50 0.052 -7.407 0.557 1.00 0.00 C ATOM 140 CG LYS A 50 -0.749 -8.541 -0.113 1.00 0.00 C ATOM 141 CD LYS A 50 -2.175 -8.654 0.447 1.00 0.00 C ATOM 142 CE LYS A 50 -2.962 -9.753 -0.276 1.00 0.00 C ATOM 143 NZ LYS A 50 -2.469 -11.102 0.053 1.00 0.00 N ATOM 0 H LYS A 50 -0.950 -6.202 -1.901 1.00 0.00 H new ATOM 0 HA LYS A 50 -1.285 -5.728 0.271 1.00 0.00 H new ATOM 0 HB2 LYS A 50 1.114 -7.606 0.417 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -0.139 -7.437 1.630 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -0.796 -8.365 -1.188 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -0.227 -9.487 0.033 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -2.135 -8.872 1.514 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -2.690 -7.700 0.336 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -4.016 -9.678 -0.008 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -2.895 -9.597 -1.353 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -3.073 -11.814 -0.405 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -1.492 -11.207 -0.287 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -2.493 -11.239 1.084 1.00 0.00 H new ATOM 157 N THR A 51 0.556 -3.695 0.258 1.00 0.00 N ATOM 158 CA THR A 51 1.362 -2.559 0.727 1.00 0.00 C ATOM 159 C THR A 51 0.497 -1.283 0.659 1.00 0.00 C ATOM 160 O THR A 51 -0.628 -1.310 0.148 1.00 0.00 O ATOM 161 CB THR A 51 2.677 -2.473 -0.092 1.00 0.00 C ATOM 162 OG1 THR A 51 3.346 -3.717 -0.105 1.00 0.00 O ATOM 163 CG2 THR A 51 3.710 -1.505 0.497 1.00 0.00 C ATOM 0 H THR A 51 -0.043 -3.455 -0.532 1.00 0.00 H new ATOM 0 HA THR A 51 1.667 -2.687 1.766 1.00 0.00 H new ATOM 0 HB THR A 51 2.350 -2.140 -1.077 1.00 0.00 H new ATOM 0 HG1 THR A 51 2.998 -4.268 -0.837 1.00 0.00 H new ATOM 0 HG21 THR A 51 4.602 -1.499 -0.130 1.00 0.00 H new ATOM 0 HG22 THR A 51 3.287 -0.501 0.536 1.00 0.00 H new ATOM 0 HG23 THR A 51 3.977 -1.826 1.504 1.00 0.00 H new ATOM 171 N TRP A 52 0.980 -0.156 1.192 1.00 0.00 N ATOM 172 CA TRP A 52 0.294 1.126 1.059 1.00 0.00 C ATOM 173 C TRP A 52 0.913 1.943 -0.089 1.00 0.00 C ATOM 174 O TRP A 52 2.131 1.927 -0.257 1.00 0.00 O ATOM 175 CB TRP A 52 0.385 1.914 2.384 1.00 0.00 C ATOM 176 CG TRP A 52 -0.318 1.372 3.596 1.00 0.00 C ATOM 177 CD1 TRP A 52 0.232 0.589 4.556 1.00 0.00 C ATOM 178 CD2 TRP A 52 -1.662 1.697 4.074 1.00 0.00 C ATOM 179 NE1 TRP A 52 -0.714 0.314 5.530 1.00 0.00 N ATOM 180 CE2 TRP A 52 -1.892 0.999 5.299 1.00 0.00 C ATOM 181 CE3 TRP A 52 -2.697 2.539 3.611 1.00 0.00 C ATOM 182 CZ2 TRP A 52 -3.095 1.115 6.015 1.00 0.00 C ATOM 183 CZ3 TRP A 52 -3.902 2.686 4.331 1.00 0.00 C ATOM 184 CH2 TRP A 52 -4.101 1.974 5.529 1.00 0.00 C ATOM 0 H TRP A 52 1.850 -0.110 1.723 1.00 0.00 H new ATOM 0 HA TRP A 52 -0.756 0.942 0.830 1.00 0.00 H new ATOM 0 HB2 TRP A 52 1.441 2.019 2.634 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -0.000 2.917 2.199 1.00 0.00 H new ATOM 0 HD1 TRP A 52 1.252 0.234 4.561 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -0.560 -0.315 6.318 1.00 0.00 H new ATOM 0 HE3 TRP A 52 -2.564 3.082 2.687 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 -3.247 0.554 6.925 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 -4.673 3.346 3.962 1.00 0.00 H new ATOM 0 HH2 TRP A 52 -5.025 2.086 6.076 1.00 0.00 H new ATOM 195 N THR A 53 0.095 2.729 -0.803 1.00 0.00 N ATOM 196 CA THR A 53 0.520 3.731 -1.797 1.00 0.00 C ATOM 197 C THR A 53 -0.052 5.114 -1.455 1.00 0.00 C ATOM 198 O THR A 53 -0.973 5.239 -0.641 1.00 0.00 O ATOM 199 CB THR A 53 0.165 3.292 -3.227 1.00 0.00 C ATOM 200 OG1 THR A 53 0.881 4.109 -4.124 1.00 0.00 O ATOM 201 CG2 THR A 53 -1.322 3.393 -3.583 1.00 0.00 C ATOM 0 H THR A 53 -0.919 2.685 -0.702 1.00 0.00 H new ATOM 0 HA THR A 53 1.606 3.810 -1.757 1.00 0.00 H new ATOM 0 HB THR A 53 0.427 2.236 -3.296 1.00 0.00 H new ATOM 0 HG1 THR A 53 0.672 3.846 -5.045 1.00 0.00 H new ATOM 0 HG21 THR A 53 -1.473 3.062 -4.610 1.00 0.00 H new ATOM 0 HG22 THR A 53 -1.901 2.762 -2.909 1.00 0.00 H new ATOM 0 HG23 THR A 53 -1.651 4.427 -3.483 1.00 0.00 H new ATOM 209 N TRP A 54 0.543 6.180 -1.992 1.00 0.00 N ATOM 210 CA TRP A 54 0.169 7.546 -1.634 1.00 0.00 C ATOM 211 C TRP A 54 -0.851 8.126 -2.613 1.00 0.00 C ATOM 212 O TRP A 54 -0.777 7.915 -3.823 1.00 0.00 O ATOM 213 CB TRP A 54 1.452 8.384 -1.484 1.00 0.00 C ATOM 214 CG TRP A 54 1.356 9.835 -1.101 1.00 0.00 C ATOM 215 CD1 TRP A 54 1.667 10.865 -1.922 1.00 0.00 C ATOM 216 CD2 TRP A 54 1.010 10.451 0.182 1.00 0.00 C ATOM 217 NE1 TRP A 54 1.624 12.050 -1.217 1.00 0.00 N ATOM 218 CE2 TRP A 54 1.240 11.855 0.089 1.00 0.00 C ATOM 219 CE3 TRP A 54 0.512 9.977 1.414 1.00 0.00 C ATOM 220 CZ2 TRP A 54 1.075 12.729 1.173 1.00 0.00 C ATOM 221 CZ3 TRP A 54 0.277 10.853 2.492 1.00 0.00 C ATOM 222 CH2 TRP A 54 0.585 12.220 2.387 1.00 0.00 C ATOM 0 H TRP A 54 1.292 6.121 -2.682 1.00 0.00 H new ATOM 0 HA TRP A 54 -0.345 7.560 -0.673 1.00 0.00 H new ATOM 0 HB2 TRP A 54 2.077 7.892 -0.739 1.00 0.00 H new ATOM 0 HB3 TRP A 54 1.987 8.333 -2.432 1.00 0.00 H new ATOM 0 HD1 TRP A 54 1.912 10.773 -2.970 1.00 0.00 H new ATOM 0 HE1 TRP A 54 1.850 12.961 -1.616 1.00 0.00 H new ATOM 0 HE3 TRP A 54 0.307 8.923 1.533 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 1.321 13.776 1.076 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 -0.145 10.470 3.409 1.00 0.00 H new ATOM 0 HH2 TRP A 54 0.446 12.875 3.234 1.00 0.00 H new ATOM 233 N THR A 55 -1.794 8.891 -2.063 1.00 0.00 N ATOM 234 CA THR A 55 -2.962 9.464 -2.741 1.00 0.00 C ATOM 235 C THR A 55 -3.012 10.956 -2.441 1.00 0.00 C ATOM 236 O THR A 55 -3.216 11.344 -1.291 1.00 0.00 O ATOM 237 CB THR A 55 -4.294 8.814 -2.294 1.00 0.00 C ATOM 238 OG1 THR A 55 -4.213 8.121 -1.059 1.00 0.00 O ATOM 239 CG2 THR A 55 -4.820 7.824 -3.333 1.00 0.00 C ATOM 0 H THR A 55 -1.763 9.143 -1.075 1.00 0.00 H new ATOM 0 HA THR A 55 -2.853 9.273 -3.809 1.00 0.00 H new ATOM 0 HB THR A 55 -4.971 9.660 -2.178 1.00 0.00 H new ATOM 0 HG1 THR A 55 -3.744 8.677 -0.402 1.00 0.00 H new ATOM 0 HG21 THR A 55 -5.756 7.390 -2.981 1.00 0.00 H new ATOM 0 HG22 THR A 55 -4.993 8.343 -4.276 1.00 0.00 H new ATOM 0 HG23 THR A 55 -4.087 7.032 -3.484 1.00 0.00 H new ATOM 247 N GLU A 56 -2.822 11.797 -3.464 1.00 0.00 N ATOM 248 CA GLU A 56 -2.682 13.250 -3.274 1.00 0.00 C ATOM 249 C GLU A 56 -3.737 14.099 -4.011 1.00 0.00 C ATOM 250 O GLU A 56 -3.823 15.302 -3.801 1.00 0.00 O ATOM 251 CB GLU A 56 -1.238 13.671 -3.609 1.00 0.00 C ATOM 252 CG GLU A 56 -0.791 14.829 -2.706 1.00 0.00 C ATOM 253 CD GLU A 56 0.638 15.281 -3.002 1.00 0.00 C ATOM 254 OE1 GLU A 56 1.560 14.713 -2.378 1.00 0.00 O ATOM 255 OE2 GLU A 56 0.786 16.196 -3.841 1.00 0.00 O ATOM 0 H GLU A 56 -2.761 11.497 -4.437 1.00 0.00 H new ATOM 0 HA GLU A 56 -2.883 13.458 -2.223 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -0.567 12.822 -3.480 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -1.174 13.972 -4.655 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -1.470 15.671 -2.837 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -0.863 14.521 -1.663 1.00 0.00 H new HETATM 262 N NH2 A 57 -4.594 13.513 -4.843 1.00 0.00 N TER 265 NH2 A 57