USER MOD reduce.3.24.130724 H: found=0, std=0, add=133, rem=0, adj=4 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 -59:sc= -3.5! USER MOD Single : A 9 GLN : amide:sc=-0.00843 K(o=-0.0084,f=-1.4!) USER MOD Single : A 10 GLN : amide:sc= -0.295 K(o=-0.29,f=-2.3!) USER MOD Single : A 11 HIS :FLIP no HE2:sc= -0.0585 F(o=-1.2,f=-0.058) USER MOD Single : A 13 ASN : amide:sc= -3.27 X(o=-3.3,f=-3.3) USER MOD Single : A 15 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0346) USER MOD ----------------------------------------------------------------- ATOM 15 N PRO A 2 -8.312 -4.627 -1.860 1.00 1.00 N ATOM 16 CA PRO A 2 -8.770 -4.044 -0.595 1.00 1.00 C ATOM 17 C PRO A 2 -7.620 -3.476 0.228 1.00 1.00 C ATOM 18 O PRO A 2 -7.757 -2.428 0.860 1.00 1.00 O ATOM 19 CB PRO A 2 -9.414 -5.228 0.127 1.00 1.00 C ATOM 20 CG PRO A 2 -8.720 -6.428 -0.417 1.00 1.00 C ATOM 21 CD PRO A 2 -8.377 -6.101 -1.846 1.00 1.00 C ATOM 0 HA PRO A 2 -9.448 -3.205 -0.752 1.00 1.00 H new ATOM 0 HB2 PRO A 2 -9.284 -5.151 1.207 1.00 1.00 H new ATOM 0 HB3 PRO A 2 -10.486 -5.271 -0.063 1.00 1.00 H new ATOM 0 HG2 PRO A 2 -7.821 -6.652 0.158 1.00 1.00 H new ATOM 0 HG3 PRO A 2 -9.362 -7.307 -0.362 1.00 1.00 H new ATOM 0 HD2 PRO A 2 -7.427 -6.547 -2.142 1.00 1.00 H new ATOM 0 HD3 PRO A 2 -9.134 -6.475 -2.535 1.00 1.00 H new ATOM 29 N CYS A 3 -6.486 -4.168 0.216 1.00 1.00 N ATOM 30 CA CYS A 3 -5.311 -3.727 0.960 1.00 1.00 C ATOM 31 C CYS A 3 -4.996 -2.269 0.652 1.00 1.00 C ATOM 32 O CYS A 3 -5.025 -1.412 1.539 1.00 1.00 O ATOM 33 CB CYS A 3 -4.105 -4.597 0.612 1.00 1.00 C ATOM 34 SG CYS A 3 -2.661 -4.339 1.694 1.00 1.00 S ATOM 0 H CYS A 3 -6.355 -5.037 -0.301 1.00 1.00 H new ATOM 0 HA CYS A 3 -5.527 -3.824 2.024 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -4.400 -5.645 0.663 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -3.813 -4.398 -0.419 1.00 1.00 H new ATOM 0 HG CYS A 3 -1.693 -5.122 1.320 1.00 1.00 H new ATOM 39 N TYR A 4 -4.710 -1.993 -0.614 1.00 1.00 N ATOM 40 CA TYR A 4 -4.405 -0.640 -1.041 1.00 1.00 C ATOM 41 C TYR A 4 -5.519 0.304 -0.635 1.00 1.00 C ATOM 42 O TYR A 4 -5.285 1.295 0.050 1.00 1.00 O ATOM 43 CB TYR A 4 -4.220 -0.586 -2.549 1.00 1.00 C ATOM 44 CG TYR A 4 -3.520 0.672 -3.008 1.00 1.00 C ATOM 45 CD1 TYR A 4 -2.404 1.149 -2.330 1.00 1.00 C ATOM 46 CD2 TYR A 4 -3.980 1.391 -4.103 1.00 1.00 C ATOM 47 CE1 TYR A 4 -1.765 2.305 -2.732 1.00 1.00 C ATOM 48 CE2 TYR A 4 -3.347 2.548 -4.510 1.00 1.00 C ATOM 49 CZ TYR A 4 -2.241 3.002 -3.822 1.00 1.00 C ATOM 50 OH TYR A 4 -1.611 4.155 -4.226 1.00 1.00 O ATOM 0 H TYR A 4 -4.684 -2.689 -1.359 1.00 1.00 H new ATOM 0 HA TYR A 4 -3.478 -0.332 -0.557 1.00 1.00 H new ATOM 0 HB2 TYR A 4 -3.645 -1.454 -2.871 1.00 1.00 H new ATOM 0 HB3 TYR A 4 -5.195 -0.651 -3.033 1.00 1.00 H new ATOM 0 HD1 TYR A 4 -2.031 0.606 -1.474 1.00 1.00 H new ATOM 0 HD2 TYR A 4 -4.846 1.040 -4.644 1.00 1.00 H new ATOM 0 HE1 TYR A 4 -0.898 2.661 -2.196 1.00 1.00 H new ATOM 0 HE2 TYR A 4 -3.716 3.096 -5.364 1.00 1.00 H new ATOM 0 HH TYR A 4 -1.616 4.805 -3.492 1.00 1.00 H new ATOM 60 N GLU A 5 -6.733 -0.020 -1.063 1.00 1.00 N ATOM 61 CA GLU A 5 -7.905 0.795 -0.744 1.00 1.00 C ATOM 62 C GLU A 5 -7.911 1.178 0.732 1.00 1.00 C ATOM 63 O GLU A 5 -8.175 2.329 1.084 1.00 1.00 O ATOM 64 CB GLU A 5 -9.189 0.041 -1.096 1.00 1.00 C ATOM 65 CG GLU A 5 -10.372 0.952 -1.381 1.00 1.00 C ATOM 66 CD GLU A 5 -11.665 0.185 -1.571 1.00 1.00 C ATOM 67 OE1 GLU A 5 -11.799 -0.908 -0.985 1.00 1.00 O ATOM 68 OE2 GLU A 5 -12.545 0.679 -2.307 1.00 1.00 O ATOM 0 H GLU A 5 -6.935 -0.842 -1.633 1.00 1.00 H new ATOM 0 HA GLU A 5 -7.857 1.708 -1.338 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -9.005 -0.585 -1.969 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -9.445 -0.627 -0.273 1.00 1.00 H new ATOM 0 HG2 GLU A 5 -10.490 1.657 -0.558 1.00 1.00 H new ATOM 0 HG3 GLU A 5 -10.167 1.539 -2.276 1.00 1.00 H new ATOM 75 N VAL A 6 -7.598 0.214 1.590 1.00 1.00 N ATOM 76 CA VAL A 6 -7.548 0.465 3.024 1.00 1.00 C ATOM 77 C VAL A 6 -6.438 1.458 3.332 1.00 1.00 C ATOM 78 O VAL A 6 -6.600 2.362 4.154 1.00 1.00 O ATOM 79 CB VAL A 6 -7.312 -0.833 3.822 1.00 1.00 C ATOM 80 CG1 VAL A 6 -7.309 -0.553 5.317 1.00 1.00 C ATOM 81 CG2 VAL A 6 -8.364 -1.875 3.471 1.00 1.00 C ATOM 0 H VAL A 6 -7.376 -0.744 1.319 1.00 1.00 H new ATOM 0 HA VAL A 6 -8.512 0.875 3.324 1.00 1.00 H new ATOM 0 HB VAL A 6 -6.334 -1.229 3.549 1.00 1.00 H new ATOM 0 HG11 VAL A 6 -7.141 -1.483 5.861 1.00 1.00 H new ATOM 0 HG12 VAL A 6 -6.514 0.154 5.553 1.00 1.00 H new ATOM 0 HG13 VAL A 6 -8.270 -0.130 5.610 1.00 1.00 H new ATOM 0 HG21 VAL A 6 -8.181 -2.784 4.044 1.00 1.00 H new ATOM 0 HG22 VAL A 6 -9.354 -1.488 3.711 1.00 1.00 H new ATOM 0 HG23 VAL A 6 -8.311 -2.101 2.406 1.00 1.00 H new ATOM 91 N CYS A 7 -5.315 1.292 2.645 1.00 1.00 N ATOM 92 CA CYS A 7 -4.170 2.174 2.810 1.00 1.00 C ATOM 93 C CYS A 7 -4.475 3.550 2.218 1.00 1.00 C ATOM 94 O CYS A 7 -3.923 4.563 2.647 1.00 1.00 O ATOM 95 CB CYS A 7 -2.950 1.566 2.116 1.00 1.00 C ATOM 96 SG CYS A 7 -1.585 1.137 3.240 1.00 1.00 S ATOM 0 H CYS A 7 -5.174 0.547 1.963 1.00 1.00 H new ATOM 0 HA CYS A 7 -3.959 2.289 3.873 1.00 1.00 H new ATOM 0 HB2 CYS A 7 -3.261 0.668 1.581 1.00 1.00 H new ATOM 0 HB3 CYS A 7 -2.583 2.270 1.370 1.00 1.00 H new ATOM 101 N LEU A 8 -5.361 3.565 1.227 1.00 1.00 N ATOM 102 CA LEU A 8 -5.759 4.794 0.555 1.00 1.00 C ATOM 103 C LEU A 8 -6.600 5.670 1.477 1.00 1.00 C ATOM 104 O LEU A 8 -6.320 6.856 1.650 1.00 1.00 O ATOM 105 CB LEU A 8 -6.548 4.455 -0.710 1.00 1.00 C ATOM 106 CG LEU A 8 -5.697 4.234 -1.961 1.00 1.00 C ATOM 107 CD1 LEU A 8 -6.542 3.662 -3.089 1.00 1.00 C ATOM 108 CD2 LEU A 8 -5.039 5.535 -2.394 1.00 1.00 C ATOM 0 H LEU A 8 -5.821 2.728 0.869 1.00 1.00 H new ATOM 0 HA LEU A 8 -4.861 5.349 0.285 1.00 1.00 H new ATOM 0 HB2 LEU A 8 -7.135 3.555 -0.524 1.00 1.00 H new ATOM 0 HB3 LEU A 8 -7.254 5.261 -0.907 1.00 1.00 H new ATOM 0 HG LEU A 8 -4.914 3.515 -1.721 1.00 1.00 H new ATOM 0 HD11 LEU A 8 -5.919 3.512 -3.970 1.00 1.00 H new ATOM 0 HD12 LEU A 8 -6.966 2.707 -2.778 1.00 1.00 H new ATOM 0 HD13 LEU A 8 -7.347 4.356 -3.328 1.00 1.00 H new ATOM 0 HD21 LEU A 8 -4.437 5.359 -3.286 1.00 1.00 H new ATOM 0 HD22 LEU A 8 -5.808 6.275 -2.615 1.00 1.00 H new ATOM 0 HD23 LEU A 8 -4.400 5.904 -1.592 1.00 1.00 H new ATOM 120 N GLN A 9 -7.633 5.078 2.067 1.00 1.00 N ATOM 121 CA GLN A 9 -8.516 5.806 2.973 1.00 1.00 C ATOM 122 C GLN A 9 -7.742 6.343 4.171 1.00 1.00 C ATOM 123 O GLN A 9 -8.074 7.395 4.716 1.00 1.00 O ATOM 124 CB GLN A 9 -9.654 4.899 3.448 1.00 1.00 C ATOM 125 CG GLN A 9 -10.607 4.487 2.339 1.00 1.00 C ATOM 126 CD GLN A 9 -11.663 5.537 2.059 1.00 1.00 C ATOM 127 OE1 GLN A 9 -11.352 6.649 1.637 1.00 1.00 O ATOM 128 NE2 GLN A 9 -12.923 5.186 2.291 1.00 1.00 N ATOM 0 H GLN A 9 -7.880 4.097 1.935 1.00 1.00 H new ATOM 0 HA GLN A 9 -8.938 6.651 2.429 1.00 1.00 H new ATOM 0 HB2 GLN A 9 -9.229 4.004 3.901 1.00 1.00 H new ATOM 0 HB3 GLN A 9 -10.217 5.414 4.227 1.00 1.00 H new ATOM 0 HG2 GLN A 9 -10.039 4.297 1.429 1.00 1.00 H new ATOM 0 HG3 GLN A 9 -11.094 3.551 2.612 1.00 1.00 H new ATOM 0 HE21 GLN A 9 -13.136 4.252 2.641 1.00 1.00 H new ATOM 0 HE22 GLN A 9 -13.677 5.850 2.119 1.00 1.00 H new ATOM 137 N GLN A 10 -6.705 5.615 4.573 1.00 1.00 N ATOM 138 CA GLN A 10 -5.881 6.018 5.703 1.00 1.00 C ATOM 139 C GLN A 10 -5.052 7.236 5.361 1.00 1.00 C ATOM 140 O GLN A 10 -5.346 8.358 5.774 1.00 1.00 O ATOM 141 CB GLN A 10 -4.973 4.863 6.138 1.00 1.00 C ATOM 142 CG GLN A 10 -5.689 3.802 6.958 1.00 1.00 C ATOM 143 CD GLN A 10 -4.803 3.200 8.032 1.00 1.00 C ATOM 144 OE1 GLN A 10 -3.827 3.814 8.463 1.00 1.00 O ATOM 145 NE2 GLN A 10 -5.141 1.993 8.469 1.00 1.00 N ATOM 0 H GLN A 10 -6.417 4.742 4.131 1.00 1.00 H new ATOM 0 HA GLN A 10 -6.542 6.277 6.530 1.00 1.00 H new ATOM 0 HB2 GLN A 10 -4.543 4.396 5.252 1.00 1.00 H new ATOM 0 HB3 GLN A 10 -4.144 5.263 6.722 1.00 1.00 H new ATOM 0 HG2 GLN A 10 -6.571 4.242 7.424 1.00 1.00 H new ATOM 0 HG3 GLN A 10 -6.039 3.011 6.295 1.00 1.00 H new ATOM 0 HE21 GLN A 10 -5.959 1.521 8.083 1.00 1.00 H new ATOM 0 HE22 GLN A 10 -4.583 1.537 9.191 1.00 1.00 H new ATOM 154 N HIS A 11 -4.023 6.984 4.605 1.00 1.00 N ATOM 155 CA HIS A 11 -3.099 8.020 4.162 1.00 1.00 C ATOM 156 C HIS A 11 -2.801 7.886 2.674 1.00 1.00 C ATOM 157 O HIS A 11 -3.008 6.828 2.081 1.00 1.00 O ATOM 158 CB HIS A 11 -1.795 7.962 4.964 1.00 1.00 C ATOM 159 CG HIS A 11 -1.383 6.576 5.359 1.00 1.00 C ATOM 160 ND1 HIS A 11 -1.560 5.385 4.738 1.00 1.00 N flip ATOM 161 CD2 HIS A 11 -0.698 6.300 6.524 1.00 1.00 C flip ATOM 162 CE1 HIS A 11 -0.985 4.424 5.532 1.00 1.00 C flip ATOM 163 NE2 HIS A 11 -0.471 5.002 6.603 1.00 1.00 N flip ATOM 0 H HIS A 11 -3.789 6.050 4.269 1.00 1.00 H new ATOM 0 HA HIS A 11 -3.575 8.985 4.334 1.00 1.00 H new ATOM 0 HB2 HIS A 11 -0.997 8.413 4.374 1.00 1.00 H new ATOM 0 HB3 HIS A 11 -1.907 8.567 5.864 1.00 1.00 H new ATOM 0 HD1 HIS A 11 -2.032 5.231 3.847 1.00 1.00 H new ATOM 0 HD2 HIS A 11 -0.395 7.032 7.258 1.00 1.00 H new ATOM 0 HE1 HIS A 11 -0.957 3.366 5.316 1.00 1.00 H new ATOM 172 N GLY A 12 -2.313 8.968 2.074 1.00 1.00 N ATOM 173 CA GLY A 12 -1.994 8.953 0.659 1.00 1.00 C ATOM 174 C GLY A 12 -0.670 8.275 0.369 1.00 1.00 C ATOM 175 O GLY A 12 0.390 8.889 0.491 1.00 1.00 O ATOM 0 H GLY A 12 -2.133 9.855 2.544 1.00 1.00 H new ATOM 0 HA2 GLY A 12 -2.788 8.440 0.116 1.00 1.00 H new ATOM 0 HA3 GLY A 12 -1.964 9.977 0.286 1.00 1.00 H new ATOM 179 N ASN A 13 -0.730 7.004 -0.014 1.00 1.00 N ATOM 180 CA ASN A 13 0.474 6.240 -0.323 1.00 1.00 C ATOM 181 C ASN A 13 0.265 5.367 -1.553 1.00 1.00 C ATOM 182 O ASN A 13 -0.870 5.141 -1.977 1.00 1.00 O ATOM 183 CB ASN A 13 0.865 5.364 0.866 1.00 1.00 C ATOM 184 CG ASN A 13 1.602 6.138 1.940 1.00 1.00 C ATOM 185 OD1 ASN A 13 1.815 7.344 1.819 1.00 1.00 O ATOM 186 ND2 ASN A 13 1.996 5.446 3.003 1.00 1.00 N ATOM 0 H ASN A 13 -1.599 6.481 -0.118 1.00 1.00 H new ATOM 0 HA ASN A 13 1.277 6.948 -0.530 1.00 1.00 H new ATOM 0 HB2 ASN A 13 -0.032 4.918 1.295 1.00 1.00 H new ATOM 0 HB3 ASN A 13 1.493 4.544 0.518 1.00 1.00 H new ATOM 0 HD21 ASN A 13 2.496 5.914 3.759 1.00 1.00 H new ATOM 0 HD22 ASN A 13 1.799 4.447 3.063 1.00 1.00 H new ATOM 193 N VAL A 14 1.361 4.874 -2.120 1.00 1.00 N ATOM 194 CA VAL A 14 1.287 4.026 -3.299 1.00 1.00 C ATOM 195 C VAL A 14 2.270 2.858 -3.217 1.00 1.00 C ATOM 196 O VAL A 14 1.906 1.770 -2.774 1.00 1.00 O ATOM 197 CB VAL A 14 1.534 4.836 -4.584 1.00 1.00 C ATOM 198 CG1 VAL A 14 1.440 3.943 -5.814 1.00 1.00 C ATOM 199 CG2 VAL A 14 0.555 5.998 -4.680 1.00 1.00 C ATOM 0 H VAL A 14 2.307 5.048 -1.782 1.00 1.00 H new ATOM 0 HA VAL A 14 0.277 3.618 -3.334 1.00 1.00 H new ATOM 0 HB VAL A 14 2.544 5.244 -4.542 1.00 1.00 H new ATOM 0 HG11 VAL A 14 1.618 4.538 -6.710 1.00 1.00 H new ATOM 0 HG12 VAL A 14 2.188 3.153 -5.748 1.00 1.00 H new ATOM 0 HG13 VAL A 14 0.446 3.498 -5.866 1.00 1.00 H new ATOM 0 HG21 VAL A 14 0.745 6.559 -5.595 1.00 1.00 H new ATOM 0 HG22 VAL A 14 -0.465 5.614 -4.695 1.00 1.00 H new ATOM 0 HG23 VAL A 14 0.683 6.654 -3.819 1.00 1.00 H new ATOM 209 N LYS A 15 3.507 3.080 -3.650 1.00 1.00 N ATOM 210 CA LYS A 15 4.520 2.032 -3.627 1.00 1.00 C ATOM 211 C LYS A 15 4.875 1.636 -2.198 1.00 1.00 C ATOM 212 O LYS A 15 5.188 0.476 -1.926 1.00 1.00 O ATOM 213 CB LYS A 15 5.776 2.486 -4.372 1.00 1.00 C ATOM 214 CG LYS A 15 6.396 3.757 -3.812 1.00 1.00 C ATOM 215 CD LYS A 15 6.180 4.942 -4.741 1.00 1.00 C ATOM 216 CE LYS A 15 6.641 6.242 -4.102 1.00 1.00 C ATOM 217 NZ LYS A 15 8.110 6.251 -3.859 1.00 1.00 N ATOM 0 H LYS A 15 3.831 3.974 -4.020 1.00 1.00 H new ATOM 0 HA LYS A 15 4.105 1.158 -4.129 1.00 1.00 H new ATOM 0 HB2 LYS A 15 6.516 1.686 -4.338 1.00 1.00 H new ATOM 0 HB3 LYS A 15 5.527 2.646 -5.421 1.00 1.00 H new ATOM 0 HG2 LYS A 15 5.962 3.975 -2.836 1.00 1.00 H new ATOM 0 HG3 LYS A 15 7.464 3.604 -3.658 1.00 1.00 H new ATOM 0 HD2 LYS A 15 6.724 4.780 -5.672 1.00 1.00 H new ATOM 0 HD3 LYS A 15 5.123 5.016 -4.998 1.00 1.00 H new ATOM 0 HE2 LYS A 15 6.375 7.078 -4.748 1.00 1.00 H new ATOM 0 HE3 LYS A 15 6.116 6.389 -3.158 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 8.394 7.179 -3.485 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 8.352 5.511 -3.169 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 8.611 6.069 -4.752 1.00 1.00 H new ATOM 231 N GLU A 16 4.830 2.600 -1.287 1.00 1.00 N ATOM 232 CA GLU A 16 5.152 2.338 0.109 1.00 1.00 C ATOM 233 C GLU A 16 4.082 1.468 0.767 1.00 1.00 C ATOM 234 O GLU A 16 4.389 0.444 1.377 1.00 1.00 O ATOM 235 CB GLU A 16 5.316 3.650 0.887 1.00 1.00 C ATOM 236 CG GLU A 16 4.253 4.692 0.577 1.00 1.00 C ATOM 237 CD GLU A 16 4.840 5.984 0.041 1.00 1.00 C ATOM 238 OE1 GLU A 16 5.472 6.719 0.827 1.00 1.00 O ATOM 239 OE2 GLU A 16 4.665 6.260 -1.165 1.00 1.00 O ATOM 0 H GLU A 16 4.575 3.567 -1.489 1.00 1.00 H new ATOM 0 HA GLU A 16 6.098 1.797 0.133 1.00 1.00 H new ATOM 0 HB2 GLU A 16 5.295 3.432 1.955 1.00 1.00 H new ATOM 0 HB3 GLU A 16 6.297 4.071 0.667 1.00 1.00 H new ATOM 0 HG2 GLU A 16 3.553 4.285 -0.153 1.00 1.00 H new ATOM 0 HG3 GLU A 16 3.683 4.904 1.482 1.00 1.00 H new ATOM 246 N CYS A 17 2.824 1.878 0.635 1.00 1.00 N ATOM 247 CA CYS A 17 1.719 1.140 1.210 1.00 1.00 C ATOM 248 C CYS A 17 1.505 -0.175 0.470 1.00 1.00 C ATOM 249 O CYS A 17 1.207 -1.201 1.081 1.00 1.00 O ATOM 250 CB CYS A 17 0.461 1.999 1.162 1.00 1.00 C ATOM 251 SG CYS A 17 -0.156 2.511 2.800 1.00 1.00 S ATOM 0 H CYS A 17 2.550 2.722 0.132 1.00 1.00 H new ATOM 0 HA CYS A 17 1.949 0.901 2.248 1.00 1.00 H new ATOM 0 HB2 CYS A 17 0.665 2.890 0.568 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -0.324 1.446 0.647 1.00 1.00 H new ATOM 256 N GLU A 18 1.667 -0.143 -0.852 1.00 1.00 N ATOM 257 CA GLU A 18 1.501 -1.331 -1.667 1.00 1.00 C ATOM 258 C GLU A 18 2.542 -2.381 -1.298 1.00 1.00 C ATOM 259 O GLU A 18 2.215 -3.546 -1.076 1.00 1.00 O ATOM 260 CB GLU A 18 1.633 -0.964 -3.141 1.00 1.00 C ATOM 261 CG GLU A 18 0.393 -0.303 -3.718 1.00 1.00 C ATOM 262 CD GLU A 18 -0.357 -1.205 -4.678 1.00 1.00 C ATOM 263 OE1 GLU A 18 -1.187 -2.010 -4.208 1.00 1.00 O ATOM 264 OE2 GLU A 18 -0.113 -1.106 -5.899 1.00 1.00 O ATOM 0 H GLU A 18 1.913 0.697 -1.376 1.00 1.00 H new ATOM 0 HA GLU A 18 0.510 -1.747 -1.485 1.00 1.00 H new ATOM 0 HB2 GLU A 18 2.483 -0.293 -3.265 1.00 1.00 H new ATOM 0 HB3 GLU A 18 1.853 -1.866 -3.713 1.00 1.00 H new ATOM 0 HG2 GLU A 18 -0.271 -0.013 -2.904 1.00 1.00 H new ATOM 0 HG3 GLU A 18 0.681 0.612 -4.235 1.00 1.00 H new ATOM 271 N GLU A 19 3.797 -1.951 -1.232 1.00 1.00 N ATOM 272 CA GLU A 19 4.896 -2.845 -0.886 1.00 1.00 C ATOM 273 C GLU A 19 4.786 -3.305 0.563 1.00 1.00 C ATOM 274 O GLU A 19 5.140 -4.437 0.893 1.00 1.00 O ATOM 275 CB GLU A 19 6.238 -2.146 -1.112 1.00 1.00 C ATOM 276 CG GLU A 19 6.652 -2.081 -2.573 1.00 1.00 C ATOM 277 CD GLU A 19 8.137 -2.317 -2.771 1.00 1.00 C ATOM 278 OE1 GLU A 19 8.908 -1.337 -2.702 1.00 1.00 O ATOM 279 OE2 GLU A 19 8.527 -3.482 -2.997 1.00 1.00 O ATOM 0 H GLU A 19 4.079 -0.988 -1.414 1.00 1.00 H new ATOM 0 HA GLU A 19 4.837 -3.721 -1.531 1.00 1.00 H new ATOM 0 HB2 GLU A 19 6.182 -1.133 -0.713 1.00 1.00 H new ATOM 0 HB3 GLU A 19 7.010 -2.669 -0.547 1.00 1.00 H new ATOM 0 HG2 GLU A 19 6.091 -2.825 -3.139 1.00 1.00 H new ATOM 0 HG3 GLU A 19 6.386 -1.105 -2.979 1.00 1.00 H new ATOM 286 N ALA A 20 4.293 -2.422 1.426 1.00 1.00 N ATOM 287 CA ALA A 20 4.140 -2.746 2.842 1.00 1.00 C ATOM 288 C ALA A 20 3.030 -3.770 3.069 1.00 1.00 C ATOM 289 O ALA A 20 2.891 -4.313 4.163 1.00 1.00 O ATOM 290 CB ALA A 20 3.871 -1.485 3.648 1.00 1.00 C ATOM 0 H ALA A 20 3.994 -1.481 1.172 1.00 1.00 H new ATOM 0 HA ALA A 20 5.075 -3.191 3.182 1.00 1.00 H new ATOM 0 HB1 ALA A 20 3.759 -1.743 4.701 1.00 1.00 H new ATOM 0 HB2 ALA A 20 4.705 -0.793 3.530 1.00 1.00 H new ATOM 0 HB3 ALA A 20 2.955 -1.013 3.291 1.00 1.00 H new