USER MOD reduce.3.24.130724 H: found=0, std=0, add=133, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 132 hydrogens (0 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 Single : A 3 CYS SG : rot 180:sc= 0 USER MOD Single : A 4 TYR OH : rot 180:sc= -2.76! USER MOD Single : A 9 GLN : amide:sc= -0.0198 X(o=-0.02,f=-0.12) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 HIS : no HD1:sc= -1.02 X(o=-1,f=-0.93) USER MOD Single : A 13 ASN : amide:sc= -1.2 K(o=-1.2,f=-2.9!) USER MOD Single : A 15 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00271) USER MOD ----------------------------------------------------------------- ATOM 15 N PRO A 2 -8.298 -4.714 -1.434 1.00 1.00 N ATOM 16 CA PRO A 2 -8.766 -4.036 -0.220 1.00 1.00 C ATOM 17 C PRO A 2 -7.624 -3.387 0.551 1.00 1.00 C ATOM 18 O PRO A 2 -7.759 -2.274 1.059 1.00 1.00 O ATOM 19 CB PRO A 2 -9.396 -5.165 0.601 1.00 1.00 C ATOM 20 CG PRO A 2 -8.731 -6.406 0.116 1.00 1.00 C ATOM 21 CD PRO A 2 -8.442 -6.178 -1.341 1.00 1.00 C ATOM 0 HA PRO A 2 -9.457 -3.224 -0.446 1.00 1.00 H new ATOM 0 HB2 PRO A 2 -9.229 -5.018 1.668 1.00 1.00 H new ATOM 0 HB3 PRO A 2 -10.475 -5.209 0.450 1.00 1.00 H new ATOM 0 HG2 PRO A 2 -7.813 -6.599 0.671 1.00 1.00 H new ATOM 0 HG3 PRO A 2 -9.376 -7.274 0.255 1.00 1.00 H new ATOM 0 HD2 PRO A 2 -7.534 -6.692 -1.656 1.00 1.00 H new ATOM 0 HD3 PRO A 2 -9.251 -6.543 -1.973 1.00 1.00 H new ATOM 29 N CYS A 3 -6.494 -4.086 0.630 1.00 1.00 N ATOM 30 CA CYS A 3 -5.320 -3.579 1.333 1.00 1.00 C ATOM 31 C CYS A 3 -5.024 -2.140 0.930 1.00 1.00 C ATOM 32 O CYS A 3 -5.030 -1.226 1.762 1.00 1.00 O ATOM 33 CB CYS A 3 -4.109 -4.462 1.022 1.00 1.00 C ATOM 34 SG CYS A 3 -2.652 -4.136 2.065 1.00 1.00 S ATOM 0 H CYS A 3 -6.367 -5.009 0.214 1.00 1.00 H new ATOM 0 HA CYS A 3 -5.524 -3.602 2.403 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -4.397 -5.507 1.138 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -3.831 -4.322 -0.023 1.00 1.00 H new ATOM 0 HG CYS A 3 -1.686 -4.936 1.723 1.00 1.00 H new ATOM 39 N TYR A 4 -4.777 -1.941 -0.358 1.00 1.00 N ATOM 40 CA TYR A 4 -4.491 -0.619 -0.883 1.00 1.00 C ATOM 41 C TYR A 4 -5.598 0.351 -0.513 1.00 1.00 C ATOM 42 O TYR A 4 -5.358 1.366 0.135 1.00 1.00 O ATOM 43 CB TYR A 4 -4.343 -0.680 -2.396 1.00 1.00 C ATOM 44 CG TYR A 4 -3.617 0.514 -2.970 1.00 1.00 C ATOM 45 CD1 TYR A 4 -2.443 0.975 -2.388 1.00 1.00 C ATOM 46 CD2 TYR A 4 -4.106 1.185 -4.083 1.00 1.00 C ATOM 47 CE1 TYR A 4 -1.777 2.070 -2.898 1.00 1.00 C ATOM 48 CE2 TYR A 4 -3.443 2.280 -4.601 1.00 1.00 C ATOM 49 CZ TYR A 4 -2.280 2.719 -4.005 1.00 1.00 C ATOM 50 OH TYR A 4 -1.620 3.812 -4.517 1.00 1.00 O ATOM 0 H TYR A 4 -4.770 -2.683 -1.058 1.00 1.00 H new ATOM 0 HA TYR A 4 -3.557 -0.267 -0.445 1.00 1.00 H new ATOM 0 HB2 TYR A 4 -3.805 -1.589 -2.666 1.00 1.00 H new ATOM 0 HB3 TYR A 4 -5.332 -0.748 -2.849 1.00 1.00 H new ATOM 0 HD1 TYR A 4 -2.045 0.468 -1.522 1.00 1.00 H new ATOM 0 HD2 TYR A 4 -5.018 0.845 -4.551 1.00 1.00 H new ATOM 0 HE1 TYR A 4 -0.866 2.417 -2.432 1.00 1.00 H new ATOM 0 HE2 TYR A 4 -3.834 2.790 -5.469 1.00 1.00 H new ATOM 0 HH TYR A 4 -2.106 4.152 -5.297 1.00 1.00 H new ATOM 60 N GLU A 5 -6.818 0.025 -0.926 1.00 1.00 N ATOM 61 CA GLU A 5 -7.975 0.866 -0.632 1.00 1.00 C ATOM 62 C GLU A 5 -7.994 1.263 0.840 1.00 1.00 C ATOM 63 O GLU A 5 -8.320 2.400 1.182 1.00 1.00 O ATOM 64 CB GLU A 5 -9.271 0.142 -1.000 1.00 1.00 C ATOM 65 CG GLU A 5 -9.527 0.077 -2.497 1.00 1.00 C ATOM 66 CD GLU A 5 -10.864 -0.556 -2.833 1.00 1.00 C ATOM 67 OE1 GLU A 5 -11.409 -1.284 -1.977 1.00 1.00 O ATOM 68 OE2 GLU A 5 -11.363 -0.325 -3.954 1.00 1.00 O ATOM 0 H GLU A 5 -7.032 -0.814 -1.465 1.00 1.00 H new ATOM 0 HA GLU A 5 -7.897 1.772 -1.233 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -9.237 -0.872 -0.601 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -10.109 0.646 -0.518 1.00 1.00 H new ATOM 0 HG2 GLU A 5 -9.491 1.084 -2.912 1.00 1.00 H new ATOM 0 HG3 GLU A 5 -8.729 -0.493 -2.974 1.00 1.00 H new ATOM 75 N VAL A 6 -7.622 0.326 1.706 1.00 1.00 N ATOM 76 CA VAL A 6 -7.577 0.596 3.137 1.00 1.00 C ATOM 77 C VAL A 6 -6.567 1.699 3.414 1.00 1.00 C ATOM 78 O VAL A 6 -6.853 2.657 4.131 1.00 1.00 O ATOM 79 CB VAL A 6 -7.202 -0.662 3.948 1.00 1.00 C ATOM 80 CG1 VAL A 6 -7.127 -0.345 5.435 1.00 1.00 C ATOM 81 CG2 VAL A 6 -8.197 -1.785 3.688 1.00 1.00 C ATOM 0 H VAL A 6 -7.349 -0.621 1.443 1.00 1.00 H new ATOM 0 HA VAL A 6 -8.573 0.909 3.449 1.00 1.00 H new ATOM 0 HB VAL A 6 -6.217 -0.995 3.622 1.00 1.00 H new ATOM 0 HG11 VAL A 6 -6.861 -1.247 5.986 1.00 1.00 H new ATOM 0 HG12 VAL A 6 -6.371 0.421 5.606 1.00 1.00 H new ATOM 0 HG13 VAL A 6 -8.095 0.018 5.779 1.00 1.00 H new ATOM 0 HG21 VAL A 6 -7.915 -2.663 4.269 1.00 1.00 H new ATOM 0 HG22 VAL A 6 -9.196 -1.461 3.981 1.00 1.00 H new ATOM 0 HG23 VAL A 6 -8.194 -2.036 2.627 1.00 1.00 H new ATOM 91 N CYS A 7 -5.391 1.562 2.814 1.00 1.00 N ATOM 92 CA CYS A 7 -4.337 2.556 2.968 1.00 1.00 C ATOM 93 C CYS A 7 -4.800 3.896 2.417 1.00 1.00 C ATOM 94 O CYS A 7 -4.778 4.914 3.110 1.00 1.00 O ATOM 95 CB CYS A 7 -3.080 2.108 2.223 1.00 1.00 C ATOM 96 SG CYS A 7 -1.527 2.730 2.943 1.00 1.00 S ATOM 0 H CYS A 7 -5.144 0.773 2.217 1.00 1.00 H new ATOM 0 HA CYS A 7 -4.109 2.661 4.029 1.00 1.00 H new ATOM 0 HB2 CYS A 7 -3.049 1.019 2.206 1.00 1.00 H new ATOM 0 HB3 CYS A 7 -3.147 2.441 1.187 1.00 1.00 H new ATOM 101 N LEU A 8 -5.222 3.878 1.159 1.00 1.00 N ATOM 102 CA LEU A 8 -5.703 5.073 0.478 1.00 1.00 C ATOM 103 C LEU A 8 -6.766 5.791 1.307 1.00 1.00 C ATOM 104 O LEU A 8 -6.835 7.020 1.311 1.00 1.00 O ATOM 105 CB LEU A 8 -6.270 4.693 -0.892 1.00 1.00 C ATOM 106 CG LEU A 8 -5.290 4.833 -2.058 1.00 1.00 C ATOM 107 CD1 LEU A 8 -5.929 4.362 -3.355 1.00 1.00 C ATOM 108 CD2 LEU A 8 -4.814 6.274 -2.186 1.00 1.00 C ATOM 0 H LEU A 8 -5.240 3.036 0.583 1.00 1.00 H new ATOM 0 HA LEU A 8 -4.863 5.755 0.347 1.00 1.00 H new ATOM 0 HB2 LEU A 8 -6.618 3.661 -0.851 1.00 1.00 H new ATOM 0 HB3 LEU A 8 -7.142 5.315 -1.093 1.00 1.00 H new ATOM 0 HG LEU A 8 -4.424 4.203 -1.856 1.00 1.00 H new ATOM 0 HD11 LEU A 8 -5.216 4.470 -4.172 1.00 1.00 H new ATOM 0 HD12 LEU A 8 -6.216 3.315 -3.260 1.00 1.00 H new ATOM 0 HD13 LEU A 8 -6.814 4.963 -3.564 1.00 1.00 H new ATOM 0 HD21 LEU A 8 -4.118 6.354 -3.021 1.00 1.00 H new ATOM 0 HD22 LEU A 8 -5.670 6.925 -2.363 1.00 1.00 H new ATOM 0 HD23 LEU A 8 -4.314 6.575 -1.266 1.00 1.00 H new ATOM 120 N GLN A 9 -7.589 5.018 2.006 1.00 1.00 N ATOM 121 CA GLN A 9 -8.644 5.585 2.836 1.00 1.00 C ATOM 122 C GLN A 9 -8.055 6.372 4.000 1.00 1.00 C ATOM 123 O GLN A 9 -8.468 7.499 4.275 1.00 1.00 O ATOM 124 CB GLN A 9 -9.559 4.478 3.363 1.00 1.00 C ATOM 125 CG GLN A 9 -10.696 4.129 2.418 1.00 1.00 C ATOM 126 CD GLN A 9 -12.047 4.119 3.106 1.00 1.00 C ATOM 127 OE1 GLN A 9 -12.395 5.054 3.828 1.00 1.00 O ATOM 128 NE2 GLN A 9 -12.817 3.061 2.886 1.00 1.00 N ATOM 0 H GLN A 9 -7.546 3.999 2.014 1.00 1.00 H new ATOM 0 HA GLN A 9 -9.230 6.267 2.220 1.00 1.00 H new ATOM 0 HB2 GLN A 9 -8.964 3.584 3.548 1.00 1.00 H new ATOM 0 HB3 GLN A 9 -9.976 4.788 4.321 1.00 1.00 H new ATOM 0 HG2 GLN A 9 -10.715 4.848 1.599 1.00 1.00 H new ATOM 0 HG3 GLN A 9 -10.510 3.149 1.978 1.00 1.00 H new ATOM 0 HE21 GLN A 9 -12.489 2.309 2.280 1.00 1.00 H new ATOM 0 HE22 GLN A 9 -13.737 3.000 3.322 1.00 1.00 H new ATOM 137 N GLN A 10 -7.086 5.770 4.677 1.00 1.00 N ATOM 138 CA GLN A 10 -6.432 6.408 5.811 1.00 1.00 C ATOM 139 C GLN A 10 -5.563 7.561 5.359 1.00 1.00 C ATOM 140 O GLN A 10 -5.921 8.732 5.479 1.00 1.00 O ATOM 141 CB GLN A 10 -5.599 5.385 6.589 1.00 1.00 C ATOM 142 CG GLN A 10 -6.431 4.464 7.466 1.00 1.00 C ATOM 143 CD GLN A 10 -5.663 3.955 8.669 1.00 1.00 C ATOM 144 OE1 GLN A 10 -5.678 4.568 9.736 1.00 1.00 O ATOM 145 NE2 GLN A 10 -4.984 2.825 8.503 1.00 1.00 N ATOM 0 H GLN A 10 -6.735 4.837 4.459 1.00 1.00 H new ATOM 0 HA GLN A 10 -7.205 6.805 6.469 1.00 1.00 H new ATOM 0 HB2 GLN A 10 -5.027 4.782 5.883 1.00 1.00 H new ATOM 0 HB3 GLN A 10 -4.879 5.914 7.213 1.00 1.00 H new ATOM 0 HG2 GLN A 10 -7.320 4.996 7.805 1.00 1.00 H new ATOM 0 HG3 GLN A 10 -6.774 3.616 6.873 1.00 1.00 H new ATOM 0 HE21 GLN A 10 -4.999 2.349 7.601 1.00 1.00 H new ATOM 0 HE22 GLN A 10 -4.448 2.434 9.278 1.00 1.00 H new ATOM 154 N HIS A 11 -4.423 7.196 4.844 1.00 1.00 N ATOM 155 CA HIS A 11 -3.440 8.153 4.351 1.00 1.00 C ATOM 156 C HIS A 11 -3.172 7.941 2.864 1.00 1.00 C ATOM 157 O HIS A 11 -3.674 6.993 2.260 1.00 1.00 O ATOM 158 CB HIS A 11 -2.132 8.038 5.140 1.00 1.00 C ATOM 159 CG HIS A 11 -1.789 6.634 5.540 1.00 1.00 C ATOM 160 ND1 HIS A 11 -1.299 6.308 6.789 1.00 1.00 N ATOM 161 CD2 HIS A 11 -1.868 5.471 4.853 1.00 1.00 C ATOM 162 CE1 HIS A 11 -1.091 5.004 6.849 1.00 1.00 C ATOM 163 NE2 HIS A 11 -1.430 4.474 5.689 1.00 1.00 N ATOM 0 H HIS A 11 -4.136 6.222 4.748 1.00 1.00 H new ATOM 0 HA HIS A 11 -3.848 9.154 4.491 1.00 1.00 H new ATOM 0 HB2 HIS A 11 -1.319 8.444 4.538 1.00 1.00 H new ATOM 0 HB3 HIS A 11 -2.204 8.654 6.036 1.00 1.00 H new ATOM 0 HD2 HIS A 11 -2.212 5.350 3.836 1.00 1.00 H new ATOM 0 HE1 HIS A 11 -0.709 4.464 7.703 1.00 1.00 H new ATOM 0 HE2 HIS A 11 -1.375 3.483 5.452 1.00 1.00 H new ATOM 172 N GLY A 12 -2.379 8.833 2.277 1.00 1.00 N ATOM 173 CA GLY A 12 -2.061 8.729 0.867 1.00 1.00 C ATOM 174 C GLY A 12 -0.751 8.008 0.613 1.00 1.00 C ATOM 175 O GLY A 12 0.325 8.555 0.858 1.00 1.00 O ATOM 0 H GLY A 12 -1.951 9.626 2.755 1.00 1.00 H new ATOM 0 HA2 GLY A 12 -2.866 8.202 0.355 1.00 1.00 H new ATOM 0 HA3 GLY A 12 -2.010 9.729 0.436 1.00 1.00 H new ATOM 179 N ASN A 13 -0.843 6.778 0.117 1.00 1.00 N ATOM 180 CA ASN A 13 0.343 5.978 -0.176 1.00 1.00 C ATOM 181 C ASN A 13 0.189 5.250 -1.504 1.00 1.00 C ATOM 182 O ASN A 13 -0.917 5.129 -2.032 1.00 1.00 O ATOM 183 CB ASN A 13 0.591 4.965 0.940 1.00 1.00 C ATOM 184 CG ASN A 13 1.292 5.577 2.136 1.00 1.00 C ATOM 185 OD1 ASN A 13 1.325 6.797 2.295 1.00 1.00 O ATOM 186 ND2 ASN A 13 1.858 4.730 2.987 1.00 1.00 N ATOM 0 H ASN A 13 -1.727 6.313 -0.091 1.00 1.00 H new ATOM 0 HA ASN A 13 1.197 6.653 -0.243 1.00 1.00 H new ATOM 0 HB2 ASN A 13 -0.361 4.541 1.259 1.00 1.00 H new ATOM 0 HB3 ASN A 13 1.192 4.143 0.552 1.00 1.00 H new ATOM 0 HD21 ASN A 13 2.344 5.084 3.811 1.00 1.00 H new ATOM 0 HD22 ASN A 13 1.807 3.726 2.817 1.00 1.00 H new ATOM 193 N VAL A 14 1.302 4.761 -2.039 1.00 1.00 N ATOM 194 CA VAL A 14 1.281 4.041 -3.303 1.00 1.00 C ATOM 195 C VAL A 14 2.269 2.874 -3.293 1.00 1.00 C ATOM 196 O VAL A 14 1.928 1.782 -2.849 1.00 1.00 O ATOM 197 CB VAL A 14 1.572 4.982 -4.487 1.00 1.00 C ATOM 198 CG1 VAL A 14 1.662 4.207 -5.793 1.00 1.00 C ATOM 199 CG2 VAL A 14 0.509 6.067 -4.576 1.00 1.00 C ATOM 0 H VAL A 14 2.226 4.850 -1.617 1.00 1.00 H new ATOM 0 HA VAL A 14 0.277 3.636 -3.429 1.00 1.00 H new ATOM 0 HB VAL A 14 2.538 5.457 -4.314 1.00 1.00 H new ATOM 0 HG11 VAL A 14 1.868 4.896 -6.612 1.00 1.00 H new ATOM 0 HG12 VAL A 14 2.465 3.473 -5.726 1.00 1.00 H new ATOM 0 HG13 VAL A 14 0.717 3.696 -5.978 1.00 1.00 H new ATOM 0 HG21 VAL A 14 0.729 6.724 -5.418 1.00 1.00 H new ATOM 0 HG22 VAL A 14 -0.469 5.607 -4.720 1.00 1.00 H new ATOM 0 HG23 VAL A 14 0.504 6.648 -3.654 1.00 1.00 H new ATOM 209 N LYS A 15 3.487 3.100 -3.781 1.00 1.00 N ATOM 210 CA LYS A 15 4.493 2.048 -3.817 1.00 1.00 C ATOM 211 C LYS A 15 4.839 1.572 -2.409 1.00 1.00 C ATOM 212 O LYS A 15 5.147 0.399 -2.201 1.00 1.00 O ATOM 213 CB LYS A 15 5.755 2.541 -4.527 1.00 1.00 C ATOM 214 CG LYS A 15 6.271 3.871 -4.003 1.00 1.00 C ATOM 215 CD LYS A 15 5.963 5.008 -4.963 1.00 1.00 C ATOM 216 CE LYS A 15 6.985 6.127 -4.847 1.00 1.00 C ATOM 217 NZ LYS A 15 6.960 6.763 -3.500 1.00 1.00 N ATOM 0 H LYS A 15 3.797 3.997 -4.154 1.00 1.00 H new ATOM 0 HA LYS A 15 4.079 1.206 -4.372 1.00 1.00 H new ATOM 0 HB2 LYS A 15 6.538 1.790 -4.420 1.00 1.00 H new ATOM 0 HB3 LYS A 15 5.548 2.636 -5.593 1.00 1.00 H new ATOM 0 HG2 LYS A 15 5.820 4.080 -3.033 1.00 1.00 H new ATOM 0 HG3 LYS A 15 7.348 3.808 -3.846 1.00 1.00 H new ATOM 0 HD2 LYS A 15 5.951 4.629 -5.985 1.00 1.00 H new ATOM 0 HD3 LYS A 15 4.967 5.400 -4.757 1.00 1.00 H new ATOM 0 HE2 LYS A 15 7.981 5.731 -5.043 1.00 1.00 H new ATOM 0 HE3 LYS A 15 6.786 6.881 -5.609 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 7.659 7.532 -3.466 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 6.012 7.149 -3.316 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 7.192 6.053 -2.776 1.00 1.00 H new ATOM 231 N GLU A 16 4.784 2.486 -1.450 1.00 1.00 N ATOM 232 CA GLU A 16 5.090 2.152 -0.064 1.00 1.00 C ATOM 233 C GLU A 16 4.109 1.117 0.472 1.00 1.00 C ATOM 234 O GLU A 16 4.503 0.015 0.861 1.00 1.00 O ATOM 235 CB GLU A 16 5.050 3.411 0.806 1.00 1.00 C ATOM 236 CG GLU A 16 6.335 4.221 0.764 1.00 1.00 C ATOM 237 CD GLU A 16 6.759 4.716 2.134 1.00 1.00 C ATOM 238 OE1 GLU A 16 7.444 3.958 2.853 1.00 1.00 O ATOM 239 OE2 GLU A 16 6.404 5.859 2.488 1.00 1.00 O ATOM 0 H GLU A 16 4.531 3.462 -1.605 1.00 1.00 H new ATOM 0 HA GLU A 16 6.093 1.728 -0.029 1.00 1.00 H new ATOM 0 HB2 GLU A 16 4.222 4.041 0.480 1.00 1.00 H new ATOM 0 HB3 GLU A 16 4.845 3.123 1.837 1.00 1.00 H new ATOM 0 HG2 GLU A 16 7.132 3.609 0.340 1.00 1.00 H new ATOM 0 HG3 GLU A 16 6.200 5.074 0.099 1.00 1.00 H new ATOM 246 N CYS A 17 2.831 1.474 0.493 1.00 1.00 N ATOM 247 CA CYS A 17 1.799 0.575 0.984 1.00 1.00 C ATOM 248 C CYS A 17 1.611 -0.609 0.046 1.00 1.00 C ATOM 249 O CYS A 17 1.382 -1.731 0.492 1.00 1.00 O ATOM 250 CB CYS A 17 0.481 1.325 1.150 1.00 1.00 C ATOM 251 SG CYS A 17 -0.265 1.147 2.803 1.00 1.00 S ATOM 0 H CYS A 17 2.486 2.380 0.175 1.00 1.00 H new ATOM 0 HA CYS A 17 2.118 0.194 1.954 1.00 1.00 H new ATOM 0 HB2 CYS A 17 0.648 2.383 0.950 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -0.226 0.967 0.402 1.00 1.00 H new ATOM 256 N GLU A 18 1.704 -0.355 -1.256 1.00 1.00 N ATOM 257 CA GLU A 18 1.543 -1.403 -2.246 1.00 1.00 C ATOM 258 C GLU A 18 2.558 -2.519 -2.030 1.00 1.00 C ATOM 259 O GLU A 18 2.200 -3.692 -1.926 1.00 1.00 O ATOM 260 CB GLU A 18 1.705 -0.819 -3.646 1.00 1.00 C ATOM 261 CG GLU A 18 0.466 -0.107 -4.159 1.00 1.00 C ATOM 262 CD GLU A 18 -0.286 -0.916 -5.196 1.00 1.00 C ATOM 263 OE1 GLU A 18 0.153 -0.938 -6.366 1.00 1.00 O ATOM 264 OE2 GLU A 18 -1.315 -1.529 -4.840 1.00 1.00 O ATOM 0 H GLU A 18 1.890 0.569 -1.645 1.00 1.00 H new ATOM 0 HA GLU A 18 0.544 -1.825 -2.140 1.00 1.00 H new ATOM 0 HB2 GLU A 18 2.540 -0.119 -3.643 1.00 1.00 H new ATOM 0 HB3 GLU A 18 1.964 -1.621 -4.337 1.00 1.00 H new ATOM 0 HG2 GLU A 18 -0.197 0.108 -3.321 1.00 1.00 H new ATOM 0 HG3 GLU A 18 0.755 0.851 -4.591 1.00 1.00 H new ATOM 271 N GLU A 19 3.830 -2.142 -1.966 1.00 1.00 N ATOM 272 CA GLU A 19 4.903 -3.108 -1.763 1.00 1.00 C ATOM 273 C GLU A 19 4.871 -3.680 -0.348 1.00 1.00 C ATOM 274 O GLU A 19 5.212 -4.842 -0.130 1.00 1.00 O ATOM 275 CB GLU A 19 6.266 -2.466 -2.045 1.00 1.00 C ATOM 276 CG GLU A 19 6.714 -1.474 -0.982 1.00 1.00 C ATOM 277 CD GLU A 19 7.789 -2.041 -0.073 1.00 1.00 C ATOM 278 OE1 GLU A 19 8.984 -1.900 -0.406 1.00 1.00 O ATOM 279 OE2 GLU A 19 7.433 -2.625 0.973 1.00 1.00 O ATOM 0 H GLU A 19 4.143 -1.175 -2.052 1.00 1.00 H new ATOM 0 HA GLU A 19 4.749 -3.929 -2.464 1.00 1.00 H new ATOM 0 HB2 GLU A 19 7.016 -3.253 -2.132 1.00 1.00 H new ATOM 0 HB3 GLU A 19 6.224 -1.957 -3.008 1.00 1.00 H new ATOM 0 HG2 GLU A 19 7.091 -0.573 -1.466 1.00 1.00 H new ATOM 0 HG3 GLU A 19 5.854 -1.177 -0.381 1.00 1.00 H new ATOM 286 N ALA A 20 4.463 -2.856 0.614 1.00 1.00 N ATOM 287 CA ALA A 20 4.393 -3.287 2.007 1.00 1.00 C ATOM 288 C ALA A 20 3.003 -3.809 2.367 1.00 1.00 C ATOM 289 O ALA A 20 2.711 -4.053 3.538 1.00 1.00 O ATOM 290 CB ALA A 20 4.778 -2.142 2.928 1.00 1.00 C ATOM 0 H ALA A 20 4.177 -1.890 0.455 1.00 1.00 H new ATOM 0 HA ALA A 20 5.099 -4.107 2.137 1.00 1.00 H new ATOM 0 HB1 ALA A 20 4.722 -2.474 3.965 1.00 1.00 H new ATOM 0 HB2 ALA A 20 5.795 -1.821 2.704 1.00 1.00 H new ATOM 0 HB3 ALA A 20 4.093 -1.308 2.777 1.00 1.00 H new