USER MOD reduce.3.24.130724 H: found=0, std=0, add=133, rem=0, adj=2 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 Set 1.1: A 10 GLN : amide:sc=-0.000643 X(o=-3.6,f=-3.8!) USER MOD Set 1.2: A 11 HIS : no HD1:sc= -3.61! X(o=-3.6!,f=-3.8) USER MOD Single : A 3 CYS SG : rot 180:sc= 0 USER MOD Single : A 4 TYR OH : rot -42:sc= -3.68! USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 ASN : amide:sc= -0.309 K(o=-0.31,f=-0.97!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 15 N PRO A 2 -8.269 -4.456 -1.737 1.00 1.00 N ATOM 16 CA PRO A 2 -8.726 -3.814 -0.500 1.00 1.00 C ATOM 17 C PRO A 2 -7.578 -3.188 0.283 1.00 1.00 C ATOM 18 O PRO A 2 -7.700 -2.077 0.795 1.00 1.00 O ATOM 19 CB PRO A 2 -9.347 -4.968 0.288 1.00 1.00 C ATOM 20 CG PRO A 2 -8.637 -6.183 -0.199 1.00 1.00 C ATOM 21 CD PRO A 2 -8.325 -5.928 -1.649 1.00 1.00 C ATOM 0 HA PRO A 2 -9.417 -2.994 -0.695 1.00 1.00 H new ATOM 0 HB2 PRO A 2 -9.211 -4.833 1.361 1.00 1.00 H new ATOM 0 HB3 PRO A 2 -10.420 -5.038 0.109 1.00 1.00 H new ATOM 0 HG2 PRO A 2 -7.725 -6.357 0.372 1.00 1.00 H new ATOM 0 HG3 PRO A 2 -9.259 -7.071 -0.084 1.00 1.00 H new ATOM 0 HD2 PRO A 2 -7.379 -6.384 -1.942 1.00 1.00 H new ATOM 0 HD3 PRO A 2 -9.093 -6.340 -2.303 1.00 1.00 H new ATOM 29 N CYS A 3 -6.460 -3.907 0.366 1.00 1.00 N ATOM 30 CA CYS A 3 -5.281 -3.425 1.082 1.00 1.00 C ATOM 31 C CYS A 3 -4.985 -1.973 0.727 1.00 1.00 C ATOM 32 O CYS A 3 -5.042 -1.077 1.579 1.00 1.00 O ATOM 33 CB CYS A 3 -4.075 -4.300 0.735 1.00 1.00 C ATOM 34 SG CYS A 3 -2.596 -3.986 1.750 1.00 1.00 S ATOM 0 H CYS A 3 -6.346 -4.829 -0.056 1.00 1.00 H new ATOM 0 HA CYS A 3 -5.479 -3.483 2.152 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -4.359 -5.347 0.843 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -3.820 -4.146 -0.313 1.00 1.00 H new ATOM 0 HG CYS A 3 -1.637 -4.780 1.376 1.00 1.00 H new ATOM 39 N TYR A 4 -4.683 -1.741 -0.544 1.00 1.00 N ATOM 40 CA TYR A 4 -4.394 -0.403 -1.017 1.00 1.00 C ATOM 41 C TYR A 4 -5.544 0.528 -0.689 1.00 1.00 C ATOM 42 O TYR A 4 -5.364 1.541 -0.024 1.00 1.00 O ATOM 43 CB TYR A 4 -4.152 -0.413 -2.518 1.00 1.00 C ATOM 44 CG TYR A 4 -3.427 0.820 -3.005 1.00 1.00 C ATOM 45 CD1 TYR A 4 -2.358 1.345 -2.287 1.00 1.00 C ATOM 46 CD2 TYR A 4 -3.814 1.468 -4.173 1.00 1.00 C ATOM 47 CE1 TYR A 4 -1.697 2.476 -2.716 1.00 1.00 C ATOM 48 CE2 TYR A 4 -3.154 2.604 -4.607 1.00 1.00 C ATOM 49 CZ TYR A 4 -2.097 3.102 -3.875 1.00 1.00 C ATOM 50 OH TYR A 4 -1.442 4.233 -4.305 1.00 1.00 O ATOM 0 H TYR A 4 -4.633 -2.464 -1.261 1.00 1.00 H new ATOM 0 HA TYR A 4 -3.494 -0.047 -0.517 1.00 1.00 H new ATOM 0 HB2 TYR A 4 -3.572 -1.297 -2.781 1.00 1.00 H new ATOM 0 HB3 TYR A 4 -5.108 -0.494 -3.035 1.00 1.00 H new ATOM 0 HD1 TYR A 4 -2.040 0.858 -1.377 1.00 1.00 H new ATOM 0 HD2 TYR A 4 -4.641 1.079 -4.749 1.00 1.00 H new ATOM 0 HE1 TYR A 4 -0.869 2.869 -2.145 1.00 1.00 H new ATOM 0 HE2 TYR A 4 -3.465 3.099 -5.515 1.00 1.00 H new ATOM 0 HH TYR A 4 -1.256 4.815 -3.539 1.00 1.00 H new ATOM 60 N GLU A 5 -6.734 0.168 -1.156 1.00 1.00 N ATOM 61 CA GLU A 5 -7.929 0.968 -0.907 1.00 1.00 C ATOM 62 C GLU A 5 -8.012 1.374 0.561 1.00 1.00 C ATOM 63 O GLU A 5 -8.439 2.482 0.884 1.00 1.00 O ATOM 64 CB GLU A 5 -9.187 0.193 -1.312 1.00 1.00 C ATOM 65 CG GLU A 5 -9.827 0.701 -2.594 1.00 1.00 C ATOM 66 CD GLU A 5 -11.140 0.008 -2.903 1.00 1.00 C ATOM 67 OE1 GLU A 5 -11.939 -0.195 -1.965 1.00 1.00 O ATOM 68 OE2 GLU A 5 -11.369 -0.331 -4.083 1.00 1.00 O ATOM 0 H GLU A 5 -6.898 -0.673 -1.709 1.00 1.00 H new ATOM 0 HA GLU A 5 -7.864 1.872 -1.512 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -8.932 -0.859 -1.435 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -9.916 0.251 -0.504 1.00 1.00 H new ATOM 0 HG2 GLU A 5 -9.998 1.774 -2.510 1.00 1.00 H new ATOM 0 HG3 GLU A 5 -9.137 0.552 -3.424 1.00 1.00 H new ATOM 75 N VAL A 6 -7.580 0.479 1.444 1.00 1.00 N ATOM 76 CA VAL A 6 -7.589 0.762 2.872 1.00 1.00 C ATOM 77 C VAL A 6 -6.590 1.865 3.179 1.00 1.00 C ATOM 78 O VAL A 6 -6.901 2.825 3.884 1.00 1.00 O ATOM 79 CB VAL A 6 -7.250 -0.489 3.710 1.00 1.00 C ATOM 80 CG1 VAL A 6 -7.243 -0.159 5.197 1.00 1.00 C ATOM 81 CG2 VAL A 6 -8.234 -1.613 3.413 1.00 1.00 C ATOM 0 H VAL A 6 -7.221 -0.443 1.196 1.00 1.00 H new ATOM 0 HA VAL A 6 -8.596 1.080 3.141 1.00 1.00 H new ATOM 0 HB VAL A 6 -6.251 -0.825 3.433 1.00 1.00 H new ATOM 0 HG11 VAL A 6 -7.002 -1.056 5.768 1.00 1.00 H new ATOM 0 HG12 VAL A 6 -6.496 0.609 5.396 1.00 1.00 H new ATOM 0 HG13 VAL A 6 -8.226 0.206 5.493 1.00 1.00 H new ATOM 0 HG21 VAL A 6 -7.980 -2.487 4.013 1.00 1.00 H new ATOM 0 HG22 VAL A 6 -9.245 -1.286 3.658 1.00 1.00 H new ATOM 0 HG23 VAL A 6 -8.183 -1.871 2.355 1.00 1.00 H new ATOM 91 N CYS A 7 -5.393 1.733 2.623 1.00 1.00 N ATOM 92 CA CYS A 7 -4.355 2.738 2.815 1.00 1.00 C ATOM 93 C CYS A 7 -4.818 4.072 2.250 1.00 1.00 C ATOM 94 O CYS A 7 -4.734 5.111 2.905 1.00 1.00 O ATOM 95 CB CYS A 7 -3.068 2.315 2.113 1.00 1.00 C ATOM 96 SG CYS A 7 -1.549 2.921 2.914 1.00 1.00 S ATOM 0 H CYS A 7 -5.117 0.944 2.038 1.00 1.00 H new ATOM 0 HA CYS A 7 -4.163 2.837 3.883 1.00 1.00 H new ATOM 0 HB2 CYS A 7 -3.033 1.227 2.068 1.00 1.00 H new ATOM 0 HB3 CYS A 7 -3.092 2.676 1.085 1.00 1.00 H new ATOM 101 N LEU A 8 -5.308 4.017 1.019 1.00 1.00 N ATOM 102 CA LEU A 8 -5.800 5.191 0.313 1.00 1.00 C ATOM 103 C LEU A 8 -6.819 5.959 1.150 1.00 1.00 C ATOM 104 O LEU A 8 -6.720 7.177 1.297 1.00 1.00 O ATOM 105 CB LEU A 8 -6.425 4.769 -1.020 1.00 1.00 C ATOM 106 CG LEU A 8 -5.469 4.771 -2.215 1.00 1.00 C ATOM 107 CD1 LEU A 8 -6.218 4.449 -3.499 1.00 1.00 C ATOM 108 CD2 LEU A 8 -4.761 6.114 -2.332 1.00 1.00 C ATOM 0 H LEU A 8 -5.375 3.153 0.480 1.00 1.00 H new ATOM 0 HA LEU A 8 -4.955 5.854 0.126 1.00 1.00 H new ATOM 0 HB2 LEU A 8 -6.840 3.767 -0.908 1.00 1.00 H new ATOM 0 HB3 LEU A 8 -7.258 5.436 -1.240 1.00 1.00 H new ATOM 0 HG LEU A 8 -4.717 3.999 -2.053 1.00 1.00 H new ATOM 0 HD11 LEU A 8 -5.522 4.455 -4.338 1.00 1.00 H new ATOM 0 HD12 LEU A 8 -6.677 3.464 -3.415 1.00 1.00 H new ATOM 0 HD13 LEU A 8 -6.993 5.197 -3.666 1.00 1.00 H new ATOM 0 HD21 LEU A 8 -4.086 6.096 -3.187 1.00 1.00 H new ATOM 0 HD22 LEU A 8 -5.499 6.904 -2.469 1.00 1.00 H new ATOM 0 HD23 LEU A 8 -4.190 6.305 -1.423 1.00 1.00 H new ATOM 120 N GLN A 9 -7.801 5.245 1.697 1.00 1.00 N ATOM 121 CA GLN A 9 -8.827 5.880 2.514 1.00 1.00 C ATOM 122 C GLN A 9 -8.226 6.443 3.797 1.00 1.00 C ATOM 123 O GLN A 9 -8.565 7.547 4.221 1.00 1.00 O ATOM 124 CB GLN A 9 -9.950 4.890 2.844 1.00 1.00 C ATOM 125 CG GLN A 9 -9.487 3.670 3.622 1.00 1.00 C ATOM 126 CD GLN A 9 -10.641 2.837 4.142 1.00 1.00 C ATOM 127 OE1 GLN A 9 -11.375 2.221 3.368 1.00 1.00 O ATOM 128 NE2 GLN A 9 -10.809 2.816 5.458 1.00 1.00 N ATOM 0 H GLN A 9 -7.906 4.236 1.590 1.00 1.00 H new ATOM 0 HA GLN A 9 -9.250 6.704 1.940 1.00 1.00 H new ATOM 0 HB2 GLN A 9 -10.718 5.406 3.420 1.00 1.00 H new ATOM 0 HB3 GLN A 9 -10.416 4.561 1.915 1.00 1.00 H new ATOM 0 HG2 GLN A 9 -8.858 3.052 2.981 1.00 1.00 H new ATOM 0 HG3 GLN A 9 -8.869 3.991 4.460 1.00 1.00 H new ATOM 0 HE21 GLN A 9 -10.176 3.342 6.061 1.00 1.00 H new ATOM 0 HE22 GLN A 9 -11.571 2.274 5.866 1.00 1.00 H new ATOM 137 N GLN A 10 -7.327 5.679 4.403 1.00 1.00 N ATOM 138 CA GLN A 10 -6.668 6.101 5.632 1.00 1.00 C ATOM 139 C GLN A 10 -5.699 7.232 5.362 1.00 1.00 C ATOM 140 O GLN A 10 -5.975 8.401 5.629 1.00 1.00 O ATOM 141 CB GLN A 10 -5.948 4.916 6.285 1.00 1.00 C ATOM 142 CG GLN A 10 -6.892 3.892 6.894 1.00 1.00 C ATOM 143 CD GLN A 10 -6.352 3.294 8.178 1.00 1.00 C ATOM 144 OE1 GLN A 10 -5.198 3.518 8.545 1.00 1.00 O ATOM 145 NE2 GLN A 10 -7.185 2.527 8.871 1.00 1.00 N ATOM 0 H GLN A 10 -7.037 4.762 4.063 1.00 1.00 H new ATOM 0 HA GLN A 10 -7.429 6.466 6.322 1.00 1.00 H new ATOM 0 HB2 GLN A 10 -5.324 4.424 5.538 1.00 1.00 H new ATOM 0 HB3 GLN A 10 -5.281 5.290 7.062 1.00 1.00 H new ATOM 0 HG2 GLN A 10 -7.854 4.364 7.094 1.00 1.00 H new ATOM 0 HG3 GLN A 10 -7.071 3.094 6.173 1.00 1.00 H new ATOM 0 HE21 GLN A 10 -8.133 2.367 8.531 1.00 1.00 H new ATOM 0 HE22 GLN A 10 -6.877 2.098 9.743 1.00 1.00 H new ATOM 154 N HIS A 11 -4.572 6.851 4.830 1.00 1.00 N ATOM 155 CA HIS A 11 -3.507 7.784 4.491 1.00 1.00 C ATOM 156 C HIS A 11 -3.321 7.868 2.978 1.00 1.00 C ATOM 157 O HIS A 11 -4.181 7.432 2.213 1.00 1.00 O ATOM 158 CB HIS A 11 -2.190 7.360 5.153 1.00 1.00 C ATOM 159 CG HIS A 11 -2.367 6.507 6.372 1.00 1.00 C ATOM 160 ND1 HIS A 11 -1.974 6.904 7.633 1.00 1.00 N ATOM 161 CD2 HIS A 11 -2.899 5.272 6.516 1.00 1.00 C ATOM 162 CE1 HIS A 11 -2.257 5.946 8.500 1.00 1.00 C ATOM 163 NE2 HIS A 11 -2.819 4.947 7.846 1.00 1.00 N ATOM 0 H HIS A 11 -4.354 5.878 4.613 1.00 1.00 H new ATOM 0 HA HIS A 11 -3.791 8.768 4.864 1.00 1.00 H new ATOM 0 HB2 HIS A 11 -1.589 6.815 4.425 1.00 1.00 H new ATOM 0 HB3 HIS A 11 -1.628 8.253 5.426 1.00 1.00 H new ATOM 0 HD2 HIS A 11 -3.310 4.656 5.730 1.00 1.00 H new ATOM 0 HE1 HIS A 11 -2.062 5.976 9.562 1.00 1.00 H new ATOM 0 HE2 HIS A 11 -3.142 4.074 8.263 1.00 1.00 H new ATOM 172 N GLY A 12 -2.193 8.431 2.551 1.00 1.00 N ATOM 173 CA GLY A 12 -1.914 8.557 1.136 1.00 1.00 C ATOM 174 C GLY A 12 -0.585 7.935 0.752 1.00 1.00 C ATOM 175 O GLY A 12 0.460 8.575 0.856 1.00 1.00 O ATOM 0 H GLY A 12 -1.467 8.802 3.164 1.00 1.00 H new ATOM 0 HA2 GLY A 12 -2.713 8.081 0.567 1.00 1.00 H new ATOM 0 HA3 GLY A 12 -1.911 9.612 0.861 1.00 1.00 H new ATOM 179 N ASN A 13 -0.626 6.680 0.316 1.00 1.00 N ATOM 180 CA ASN A 13 0.586 5.968 -0.078 1.00 1.00 C ATOM 181 C ASN A 13 0.380 5.215 -1.387 1.00 1.00 C ATOM 182 O ASN A 13 -0.745 5.072 -1.862 1.00 1.00 O ATOM 183 CB ASN A 13 1.001 4.985 1.015 1.00 1.00 C ATOM 184 CG ASN A 13 1.763 5.657 2.141 1.00 1.00 C ATOM 185 OD1 ASN A 13 2.063 6.849 2.079 1.00 1.00 O ATOM 186 ND2 ASN A 13 2.078 4.892 3.180 1.00 1.00 N ATOM 0 H ASN A 13 -1.484 6.135 0.226 1.00 1.00 H new ATOM 0 HA ASN A 13 1.374 6.707 -0.222 1.00 1.00 H new ATOM 0 HB2 ASN A 13 0.113 4.501 1.420 1.00 1.00 H new ATOM 0 HB3 ASN A 13 1.620 4.201 0.578 1.00 1.00 H new ATOM 0 HD21 ASN A 13 2.589 5.288 3.969 1.00 1.00 H new ATOM 0 HD22 ASN A 13 1.809 3.908 3.189 1.00 1.00 H new ATOM 193 N VAL A 14 1.479 4.729 -1.956 1.00 1.00 N ATOM 194 CA VAL A 14 1.425 3.981 -3.203 1.00 1.00 C ATOM 195 C VAL A 14 2.378 2.786 -3.166 1.00 1.00 C ATOM 196 O VAL A 14 1.991 1.699 -2.740 1.00 1.00 O ATOM 197 CB VAL A 14 1.743 4.882 -4.412 1.00 1.00 C ATOM 198 CG1 VAL A 14 1.724 4.082 -5.709 1.00 1.00 C ATOM 199 CG2 VAL A 14 0.767 6.050 -4.479 1.00 1.00 C ATOM 0 H VAL A 14 2.417 4.841 -1.572 1.00 1.00 H new ATOM 0 HA VAL A 14 0.407 3.609 -3.316 1.00 1.00 H new ATOM 0 HB VAL A 14 2.748 5.283 -4.283 1.00 1.00 H new ATOM 0 HG11 VAL A 14 1.951 4.741 -6.547 1.00 1.00 H new ATOM 0 HG12 VAL A 14 2.470 3.289 -5.658 1.00 1.00 H new ATOM 0 HG13 VAL A 14 0.737 3.643 -5.851 1.00 1.00 H new ATOM 0 HG21 VAL A 14 1.007 6.676 -5.339 1.00 1.00 H new ATOM 0 HG22 VAL A 14 -0.249 5.669 -4.579 1.00 1.00 H new ATOM 0 HG23 VAL A 14 0.845 6.642 -3.567 1.00 1.00 H new ATOM 209 N LYS A 15 3.617 2.986 -3.606 1.00 1.00 N ATOM 210 CA LYS A 15 4.601 1.912 -3.608 1.00 1.00 C ATOM 211 C LYS A 15 4.955 1.502 -2.184 1.00 1.00 C ATOM 212 O LYS A 15 5.278 0.343 -1.925 1.00 1.00 O ATOM 213 CB LYS A 15 5.865 2.347 -4.354 1.00 1.00 C ATOM 214 CG LYS A 15 6.376 3.718 -3.938 1.00 1.00 C ATOM 215 CD LYS A 15 5.966 4.793 -4.933 1.00 1.00 C ATOM 216 CE LYS A 15 7.094 5.782 -5.184 1.00 1.00 C ATOM 217 NZ LYS A 15 7.538 5.768 -6.605 1.00 1.00 N ATOM 0 H LYS A 15 3.961 3.877 -3.964 1.00 1.00 H new ATOM 0 HA LYS A 15 4.165 1.054 -4.120 1.00 1.00 H new ATOM 0 HB2 LYS A 15 6.649 1.609 -4.184 1.00 1.00 H new ATOM 0 HB3 LYS A 15 5.661 2.354 -5.425 1.00 1.00 H new ATOM 0 HG2 LYS A 15 5.987 3.968 -2.951 1.00 1.00 H new ATOM 0 HG3 LYS A 15 7.463 3.693 -3.856 1.00 1.00 H new ATOM 0 HD2 LYS A 15 5.674 4.327 -5.874 1.00 1.00 H new ATOM 0 HD3 LYS A 15 5.092 5.325 -4.556 1.00 1.00 H new ATOM 0 HE2 LYS A 15 6.763 6.786 -4.917 1.00 1.00 H new ATOM 0 HE3 LYS A 15 7.938 5.542 -4.537 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 8.308 6.455 -6.735 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 7.878 4.817 -6.853 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 6.739 6.022 -7.221 1.00 1.00 H new ATOM 231 N GLU A 16 4.885 2.457 -1.265 1.00 1.00 N ATOM 232 CA GLU A 16 5.194 2.192 0.133 1.00 1.00 C ATOM 233 C GLU A 16 4.194 1.207 0.726 1.00 1.00 C ATOM 234 O GLU A 16 4.572 0.153 1.235 1.00 1.00 O ATOM 235 CB GLU A 16 5.185 3.495 0.935 1.00 1.00 C ATOM 236 CG GLU A 16 6.474 4.293 0.813 1.00 1.00 C ATOM 237 CD GLU A 16 6.504 5.497 1.735 1.00 1.00 C ATOM 238 OE1 GLU A 16 5.561 6.314 1.674 1.00 1.00 O ATOM 239 OE2 GLU A 16 7.471 5.623 2.515 1.00 1.00 O ATOM 0 H GLU A 16 4.617 3.421 -1.463 1.00 1.00 H new ATOM 0 HA GLU A 16 6.189 1.751 0.186 1.00 1.00 H new ATOM 0 HB2 GLU A 16 4.352 4.113 0.600 1.00 1.00 H new ATOM 0 HB3 GLU A 16 5.008 3.264 1.986 1.00 1.00 H new ATOM 0 HG2 GLU A 16 7.321 3.645 1.040 1.00 1.00 H new ATOM 0 HG3 GLU A 16 6.595 4.626 -0.218 1.00 1.00 H new ATOM 246 N CYS A 17 2.911 1.557 0.655 1.00 1.00 N ATOM 247 CA CYS A 17 1.859 0.700 1.186 1.00 1.00 C ATOM 248 C CYS A 17 1.687 -0.553 0.340 1.00 1.00 C ATOM 249 O CYS A 17 1.511 -1.649 0.868 1.00 1.00 O ATOM 250 CB CYS A 17 0.536 1.462 1.257 1.00 1.00 C ATOM 251 SG CYS A 17 -0.305 1.322 2.867 1.00 1.00 S ATOM 0 H CYS A 17 2.578 2.425 0.236 1.00 1.00 H new ATOM 0 HA CYS A 17 2.154 0.397 2.191 1.00 1.00 H new ATOM 0 HB2 CYS A 17 0.722 2.515 1.044 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -0.129 1.092 0.477 1.00 1.00 H new ATOM 256 N GLU A 18 1.740 -0.389 -0.979 1.00 1.00 N ATOM 257 CA GLU A 18 1.592 -1.513 -1.886 1.00 1.00 C ATOM 258 C GLU A 18 2.617 -2.595 -1.570 1.00 1.00 C ATOM 259 O GLU A 18 2.269 -3.754 -1.345 1.00 1.00 O ATOM 260 CB GLU A 18 1.763 -1.038 -3.326 1.00 1.00 C ATOM 261 CG GLU A 18 0.503 -0.435 -3.923 1.00 1.00 C ATOM 262 CD GLU A 18 0.025 -1.183 -5.153 1.00 1.00 C ATOM 263 OE1 GLU A 18 0.676 -1.063 -6.211 1.00 1.00 O ATOM 264 OE2 GLU A 18 -0.999 -1.892 -5.055 1.00 1.00 O ATOM 0 H GLU A 18 1.884 0.510 -1.438 1.00 1.00 H new ATOM 0 HA GLU A 18 0.595 -1.935 -1.761 1.00 1.00 H new ATOM 0 HB2 GLU A 18 2.562 -0.298 -3.363 1.00 1.00 H new ATOM 0 HB3 GLU A 18 2.080 -1.880 -3.942 1.00 1.00 H new ATOM 0 HG2 GLU A 18 -0.287 -0.436 -3.172 1.00 1.00 H new ATOM 0 HG3 GLU A 18 0.692 0.606 -4.186 1.00 1.00 H new ATOM 271 N GLU A 19 3.882 -2.198 -1.555 1.00 1.00 N ATOM 272 CA GLU A 19 4.975 -3.121 -1.265 1.00 1.00 C ATOM 273 C GLU A 19 4.973 -3.541 0.204 1.00 1.00 C ATOM 274 O GLU A 19 5.370 -4.657 0.539 1.00 1.00 O ATOM 275 CB GLU A 19 6.318 -2.480 -1.619 1.00 1.00 C ATOM 276 CG GLU A 19 6.568 -2.384 -3.116 1.00 1.00 C ATOM 277 CD GLU A 19 8.014 -2.653 -3.483 1.00 1.00 C ATOM 278 OE1 GLU A 19 8.810 -1.689 -3.511 1.00 1.00 O ATOM 279 OE2 GLU A 19 8.353 -3.827 -3.739 1.00 1.00 O ATOM 0 H GLU A 19 4.179 -1.240 -1.741 1.00 1.00 H new ATOM 0 HA GLU A 19 4.828 -4.012 -1.875 1.00 1.00 H new ATOM 0 HB2 GLU A 19 6.360 -1.480 -1.187 1.00 1.00 H new ATOM 0 HB3 GLU A 19 7.120 -3.059 -1.161 1.00 1.00 H new ATOM 0 HG2 GLU A 19 5.927 -3.097 -3.634 1.00 1.00 H new ATOM 0 HG3 GLU A 19 6.287 -1.390 -3.465 1.00 1.00 H new ATOM 286 N ALA A 20 4.535 -2.636 1.076 1.00 1.00 N ATOM 287 CA ALA A 20 4.497 -2.913 2.510 1.00 1.00 C ATOM 288 C ALA A 20 3.202 -3.599 2.930 1.00 1.00 C ATOM 289 O ALA A 20 3.031 -3.937 4.099 1.00 1.00 O ATOM 290 CB ALA A 20 4.695 -1.628 3.300 1.00 1.00 C ATOM 0 H ALA A 20 4.202 -1.707 0.816 1.00 1.00 H new ATOM 0 HA ALA A 20 5.313 -3.601 2.730 1.00 1.00 H new ATOM 0 HB1 ALA A 20 4.665 -1.849 4.367 1.00 1.00 H new ATOM 0 HB2 ALA A 20 5.661 -1.191 3.047 1.00 1.00 H new ATOM 0 HB3 ALA A 20 3.902 -0.923 3.052 1.00 1.00 H new