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= -0.0774 K(o=-3.4,f=-4.8!) USER MOD Set 1.2: A 11 HIS : no HD1:sc= -3.34! K(o=-3.4!,f=-2.3) USER MOD Single : A 3 CYS SG : rot 180:sc= 0 USER MOD Single : A 4 TYR OH : rot -47:sc= -5.06! USER MOD Single : A 9 GLN : amide:sc= -1.05 X(o=-1,f=-1.1) USER MOD Single : A 13 ASN : amide:sc= -2! C(o=-2!,f=-2.6!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 15 N PRO A 2 -8.624 -4.417 -1.435 1.00 1.00 N ATOM 16 CA PRO A 2 -8.950 -3.684 -0.208 1.00 1.00 C ATOM 17 C PRO A 2 -7.709 -3.124 0.476 1.00 1.00 C ATOM 18 O PRO A 2 -7.753 -2.054 1.076 1.00 1.00 O ATOM 19 CB PRO A 2 -9.622 -4.739 0.673 1.00 1.00 C ATOM 20 CG PRO A 2 -9.086 -6.039 0.187 1.00 1.00 C ATOM 21 CD PRO A 2 -8.848 -5.868 -1.288 1.00 1.00 C ATOM 0 HA PRO A 2 -9.580 -2.817 -0.406 1.00 1.00 H new ATOM 0 HB2 PRO A 2 -9.387 -4.583 1.726 1.00 1.00 H new ATOM 0 HB3 PRO A 2 -10.707 -4.699 0.580 1.00 1.00 H new ATOM 0 HG2 PRO A 2 -8.161 -6.297 0.703 1.00 1.00 H new ATOM 0 HG3 PRO A 2 -9.793 -6.847 0.376 1.00 1.00 H new ATOM 0 HD2 PRO A 2 -7.986 -6.443 -1.625 1.00 1.00 H new ATOM 0 HD3 PRO A 2 -9.704 -6.203 -1.874 1.00 1.00 H new ATOM 29 N CYS A 3 -6.601 -3.852 0.376 1.00 1.00 N ATOM 30 CA CYS A 3 -5.342 -3.424 0.981 1.00 1.00 C ATOM 31 C CYS A 3 -5.041 -1.969 0.639 1.00 1.00 C ATOM 32 O CYS A 3 -5.053 -1.088 1.510 1.00 1.00 O ATOM 33 CB CYS A 3 -4.202 -4.320 0.489 1.00 1.00 C ATOM 34 SG CYS A 3 -2.601 -4.034 1.309 1.00 1.00 S ATOM 0 H CYS A 3 -6.548 -4.742 -0.119 1.00 1.00 H new ATOM 0 HA CYS A 3 -5.432 -3.510 2.064 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -4.488 -5.362 0.634 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -4.077 -4.170 -0.583 1.00 1.00 H new ATOM 0 HG CYS A 3 -1.711 -4.845 0.819 1.00 1.00 H new ATOM 39 N TYR A 4 -4.787 -1.715 -0.638 1.00 1.00 N ATOM 40 CA TYR A 4 -4.502 -0.372 -1.092 1.00 1.00 C ATOM 41 C TYR A 4 -5.638 0.556 -0.714 1.00 1.00 C ATOM 42 O TYR A 4 -5.431 1.571 -0.062 1.00 1.00 O ATOM 43 CB TYR A 4 -4.304 -0.353 -2.601 1.00 1.00 C ATOM 44 CG TYR A 4 -3.566 0.871 -3.084 1.00 1.00 C ATOM 45 CD1 TYR A 4 -2.457 1.349 -2.394 1.00 1.00 C ATOM 46 CD2 TYR A 4 -3.978 1.559 -4.218 1.00 1.00 C ATOM 47 CE1 TYR A 4 -1.781 2.473 -2.821 1.00 1.00 C ATOM 48 CE2 TYR A 4 -3.307 2.687 -4.650 1.00 1.00 C ATOM 49 CZ TYR A 4 -2.209 3.139 -3.948 1.00 1.00 C ATOM 50 OH TYR A 4 -1.541 4.263 -4.376 1.00 1.00 O ATOM 0 H TYR A 4 -4.774 -2.423 -1.372 1.00 1.00 H new ATOM 0 HA TYR A 4 -3.585 -0.031 -0.612 1.00 1.00 H new ATOM 0 HB2 TYR A 4 -3.753 -1.244 -2.901 1.00 1.00 H new ATOM 0 HB3 TYR A 4 -5.277 -0.400 -3.090 1.00 1.00 H new ATOM 0 HD1 TYR A 4 -2.119 0.831 -1.508 1.00 1.00 H new ATOM 0 HD2 TYR A 4 -4.836 1.207 -4.771 1.00 1.00 H new ATOM 0 HE1 TYR A 4 -0.920 2.829 -2.274 1.00 1.00 H new ATOM 0 HE2 TYR A 4 -3.641 3.212 -5.533 1.00 1.00 H new ATOM 0 HH TYR A 4 -1.379 4.857 -3.614 1.00 1.00 H new ATOM 60 N GLU A 5 -6.845 0.189 -1.121 1.00 1.00 N ATOM 61 CA GLU A 5 -8.030 0.987 -0.816 1.00 1.00 C ATOM 62 C GLU A 5 -8.057 1.377 0.659 1.00 1.00 C ATOM 63 O GLU A 5 -8.495 2.473 1.009 1.00 1.00 O ATOM 64 CB GLU A 5 -9.300 0.215 -1.180 1.00 1.00 C ATOM 65 CG GLU A 5 -9.606 0.213 -2.669 1.00 1.00 C ATOM 66 CD GLU A 5 -11.083 0.036 -2.960 1.00 1.00 C ATOM 67 OE1 GLU A 5 -11.805 1.055 -3.011 1.00 1.00 O ATOM 68 OE2 GLU A 5 -11.519 -1.121 -3.139 1.00 1.00 O ATOM 0 H GLU A 5 -7.032 -0.655 -1.663 1.00 1.00 H new ATOM 0 HA GLU A 5 -7.988 1.899 -1.412 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -9.200 -0.815 -0.837 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -10.145 0.649 -0.645 1.00 1.00 H new ATOM 0 HG2 GLU A 5 -9.263 1.150 -3.108 1.00 1.00 H new ATOM 0 HG3 GLU A 5 -9.046 -0.589 -3.150 1.00 1.00 H new ATOM 75 N VAL A 6 -7.567 0.485 1.517 1.00 1.00 N ATOM 76 CA VAL A 6 -7.521 0.760 2.947 1.00 1.00 C ATOM 77 C VAL A 6 -6.504 1.856 3.220 1.00 1.00 C ATOM 78 O VAL A 6 -6.780 2.813 3.942 1.00 1.00 O ATOM 79 CB VAL A 6 -7.166 -0.500 3.768 1.00 1.00 C ATOM 80 CG1 VAL A 6 -6.901 -0.148 5.225 1.00 1.00 C ATOM 81 CG2 VAL A 6 -8.279 -1.535 3.663 1.00 1.00 C ATOM 0 H VAL A 6 -7.199 -0.427 1.248 1.00 1.00 H new ATOM 0 HA VAL A 6 -8.514 1.084 3.257 1.00 1.00 H new ATOM 0 HB VAL A 6 -6.253 -0.927 3.353 1.00 1.00 H new ATOM 0 HG11 VAL A 6 -6.654 -1.054 5.779 1.00 1.00 H new ATOM 0 HG12 VAL A 6 -6.068 0.553 5.284 1.00 1.00 H new ATOM 0 HG13 VAL A 6 -7.791 0.309 5.657 1.00 1.00 H new ATOM 0 HG21 VAL A 6 -8.013 -2.416 4.247 1.00 1.00 H new ATOM 0 HG22 VAL A 6 -9.207 -1.112 4.047 1.00 1.00 H new ATOM 0 HG23 VAL A 6 -8.415 -1.819 2.619 1.00 1.00 H new ATOM 91 N CYS A 7 -5.334 1.718 2.613 1.00 1.00 N ATOM 92 CA CYS A 7 -4.282 2.717 2.766 1.00 1.00 C ATOM 93 C CYS A 7 -4.761 4.059 2.235 1.00 1.00 C ATOM 94 O CYS A 7 -4.635 5.093 2.889 1.00 1.00 O ATOM 95 CB CYS A 7 -3.032 2.291 2.000 1.00 1.00 C ATOM 96 SG CYS A 7 -1.474 2.884 2.735 1.00 1.00 S ATOM 0 H CYS A 7 -5.088 0.930 2.013 1.00 1.00 H new ATOM 0 HA CYS A 7 -4.041 2.807 3.825 1.00 1.00 H new ATOM 0 HB2 CYS A 7 -3.005 1.203 1.946 1.00 1.00 H new ATOM 0 HB3 CYS A 7 -3.102 2.660 0.977 1.00 1.00 H new ATOM 101 N LEU A 8 -5.311 4.016 1.028 1.00 1.00 N ATOM 102 CA LEU A 8 -5.825 5.198 0.352 1.00 1.00 C ATOM 103 C LEU A 8 -6.820 5.956 1.229 1.00 1.00 C ATOM 104 O LEU A 8 -6.706 7.169 1.401 1.00 1.00 O ATOM 105 CB LEU A 8 -6.489 4.787 -0.965 1.00 1.00 C ATOM 106 CG LEU A 8 -5.564 4.787 -2.185 1.00 1.00 C ATOM 107 CD1 LEU A 8 -6.352 4.490 -3.452 1.00 1.00 C ATOM 108 CD2 LEU A 8 -4.835 6.118 -2.308 1.00 1.00 C ATOM 0 H LEU A 8 -5.413 3.156 0.489 1.00 1.00 H new ATOM 0 HA LEU A 8 -4.988 5.866 0.148 1.00 1.00 H new ATOM 0 HB2 LEU A 8 -6.909 3.788 -0.846 1.00 1.00 H new ATOM 0 HB3 LEU A 8 -7.322 5.462 -1.160 1.00 1.00 H new ATOM 0 HG LEU A 8 -4.820 4.002 -2.050 1.00 1.00 H new ATOM 0 HD11 LEU A 8 -5.678 4.494 -4.309 1.00 1.00 H new ATOM 0 HD12 LEU A 8 -6.824 3.511 -3.366 1.00 1.00 H new ATOM 0 HD13 LEU A 8 -7.119 5.252 -3.590 1.00 1.00 H new ATOM 0 HD21 LEU A 8 -4.183 6.096 -3.181 1.00 1.00 H new ATOM 0 HD22 LEU A 8 -5.562 6.922 -2.418 1.00 1.00 H new ATOM 0 HD23 LEU A 8 -4.237 6.289 -1.413 1.00 1.00 H new ATOM 120 N GLN A 9 -7.798 5.240 1.780 1.00 1.00 N ATOM 121 CA GLN A 9 -8.801 5.867 2.633 1.00 1.00 C ATOM 122 C GLN A 9 -8.160 6.440 3.890 1.00 1.00 C ATOM 123 O GLN A 9 -8.480 7.552 4.312 1.00 1.00 O ATOM 124 CB GLN A 9 -9.899 4.867 3.005 1.00 1.00 C ATOM 125 CG GLN A 9 -9.395 3.655 3.772 1.00 1.00 C ATOM 126 CD GLN A 9 -10.522 2.785 4.291 1.00 1.00 C ATOM 127 OE1 GLN A 9 -11.697 3.063 4.055 1.00 1.00 O ATOM 128 NE2 GLN A 9 -10.167 1.720 5.002 1.00 1.00 N ATOM 0 H GLN A 9 -7.916 4.235 1.652 1.00 1.00 H new ATOM 0 HA GLN A 9 -9.254 6.685 2.073 1.00 1.00 H new ATOM 0 HB2 GLN A 9 -10.653 5.377 3.605 1.00 1.00 H new ATOM 0 HB3 GLN A 9 -10.392 4.529 2.094 1.00 1.00 H new ATOM 0 HG2 GLN A 9 -8.751 3.061 3.123 1.00 1.00 H new ATOM 0 HG3 GLN A 9 -8.783 3.988 4.610 1.00 1.00 H new ATOM 0 HE21 GLN A 9 -9.180 1.527 5.174 1.00 1.00 H new ATOM 0 HE22 GLN A 9 -10.881 1.095 5.376 1.00 1.00 H new ATOM 137 N GLN A 10 -7.246 5.679 4.479 1.00 1.00 N ATOM 138 CA GLN A 10 -6.552 6.111 5.683 1.00 1.00 C ATOM 139 C GLN A 10 -5.585 7.233 5.374 1.00 1.00 C ATOM 140 O GLN A 10 -5.848 8.408 5.634 1.00 1.00 O ATOM 141 CB GLN A 10 -5.819 4.931 6.329 1.00 1.00 C ATOM 142 CG GLN A 10 -6.751 3.918 6.974 1.00 1.00 C ATOM 143 CD GLN A 10 -6.099 3.178 8.127 1.00 1.00 C ATOM 144 OE1 GLN A 10 -5.090 3.623 8.674 1.00 1.00 O ATOM 145 NE2 GLN A 10 -6.675 2.041 8.501 1.00 1.00 N ATOM 0 H GLN A 10 -6.968 4.758 4.141 1.00 1.00 H new ATOM 0 HA GLN A 10 -7.293 6.487 6.388 1.00 1.00 H new ATOM 0 HB2 GLN A 10 -5.217 4.429 5.572 1.00 1.00 H new ATOM 0 HB3 GLN A 10 -5.130 5.311 7.083 1.00 1.00 H new ATOM 0 HG2 GLN A 10 -7.644 4.429 7.334 1.00 1.00 H new ATOM 0 HG3 GLN A 10 -7.076 3.198 6.222 1.00 1.00 H new ATOM 0 HE21 GLN A 10 -7.511 1.710 8.019 1.00 1.00 H new ATOM 0 HE22 GLN A 10 -6.282 1.499 9.270 1.00 1.00 H new ATOM 154 N HIS A 11 -4.474 6.841 4.818 1.00 1.00 N ATOM 155 CA HIS A 11 -3.412 7.765 4.442 1.00 1.00 C ATOM 156 C HIS A 11 -3.283 7.855 2.923 1.00 1.00 C ATOM 157 O HIS A 11 -4.167 7.416 2.188 1.00 1.00 O ATOM 158 CB HIS A 11 -2.077 7.327 5.051 1.00 1.00 C ATOM 159 CG HIS A 11 -2.213 6.540 6.319 1.00 1.00 C ATOM 160 ND1 HIS A 11 -1.766 6.998 7.542 1.00 1.00 N ATOM 161 CD2 HIS A 11 -2.750 5.319 6.550 1.00 1.00 C ATOM 162 CE1 HIS A 11 -2.020 6.090 8.469 1.00 1.00 C ATOM 163 NE2 HIS A 11 -2.617 5.064 7.892 1.00 1.00 N ATOM 0 H HIS A 11 -4.266 5.865 4.606 1.00 1.00 H new ATOM 0 HA HIS A 11 -3.672 8.750 4.830 1.00 1.00 H new ATOM 0 HB2 HIS A 11 -1.536 6.727 4.320 1.00 1.00 H new ATOM 0 HB3 HIS A 11 -1.472 8.212 5.248 1.00 1.00 H new ATOM 0 HD2 HIS A 11 -3.199 4.667 5.815 1.00 1.00 H new ATOM 0 HE1 HIS A 11 -1.780 6.174 9.519 1.00 1.00 H new ATOM 0 HE2 HIS A 11 -2.929 4.217 8.367 1.00 1.00 H new ATOM 172 N GLY A 12 -2.171 8.418 2.460 1.00 1.00 N ATOM 173 CA GLY A 12 -1.940 8.550 1.035 1.00 1.00 C ATOM 174 C GLY A 12 -0.623 7.932 0.610 1.00 1.00 C ATOM 175 O GLY A 12 0.415 8.593 0.626 1.00 1.00 O ATOM 0 H GLY A 12 -1.424 8.786 3.049 1.00 1.00 H new ATOM 0 HA2 GLY A 12 -2.755 8.074 0.491 1.00 1.00 H new ATOM 0 HA3 GLY A 12 -1.949 9.606 0.763 1.00 1.00 H new ATOM 179 N ASN A 13 -0.663 6.658 0.234 1.00 1.00 N ATOM 180 CA ASN A 13 0.539 5.947 -0.188 1.00 1.00 C ATOM 181 C ASN A 13 0.308 5.196 -1.494 1.00 1.00 C ATOM 182 O ASN A 13 -0.830 5.025 -1.932 1.00 1.00 O ATOM 183 CB ASN A 13 0.977 4.964 0.895 1.00 1.00 C ATOM 184 CG ASN A 13 1.730 5.643 2.024 1.00 1.00 C ATOM 185 OD1 ASN A 13 1.986 6.846 1.980 1.00 1.00 O ATOM 186 ND2 ASN A 13 2.091 4.871 3.042 1.00 1.00 N ATOM 0 H ASN A 13 -1.514 6.097 0.213 1.00 1.00 H new ATOM 0 HA ASN A 13 1.323 6.687 -0.349 1.00 1.00 H new ATOM 0 HB2 ASN A 13 0.100 4.459 1.299 1.00 1.00 H new ATOM 0 HB3 ASN A 13 1.610 4.196 0.450 1.00 1.00 H new ATOM 0 HD21 ASN A 13 2.602 5.271 3.829 1.00 1.00 H new ATOM 0 HD22 ASN A 13 1.858 3.878 3.037 1.00 1.00 H new ATOM 193 N VAL A 14 1.399 4.742 -2.106 1.00 1.00 N ATOM 194 CA VAL A 14 1.323 4.000 -3.357 1.00 1.00 C ATOM 195 C VAL A 14 2.306 2.829 -3.357 1.00 1.00 C ATOM 196 O VAL A 14 1.944 1.711 -2.992 1.00 1.00 O ATOM 197 CB VAL A 14 1.587 4.908 -4.574 1.00 1.00 C ATOM 198 CG1 VAL A 14 1.608 4.097 -5.863 1.00 1.00 C ATOM 199 CG2 VAL A 14 0.546 6.018 -4.654 1.00 1.00 C ATOM 0 H VAL A 14 2.347 4.876 -1.753 1.00 1.00 H new ATOM 0 HA VAL A 14 0.308 3.610 -3.438 1.00 1.00 H new ATOM 0 HB VAL A 14 2.568 5.367 -4.447 1.00 1.00 H new ATOM 0 HG11 VAL A 14 1.796 4.760 -6.707 1.00 1.00 H new ATOM 0 HG12 VAL A 14 2.397 3.347 -5.808 1.00 1.00 H new ATOM 0 HG13 VAL A 14 0.646 3.602 -5.997 1.00 1.00 H new ATOM 0 HG21 VAL A 14 0.751 6.647 -5.520 1.00 1.00 H new ATOM 0 HG22 VAL A 14 -0.447 5.579 -4.751 1.00 1.00 H new ATOM 0 HG23 VAL A 14 0.588 6.623 -3.748 1.00 1.00 H new ATOM 209 N LYS A 15 3.543 3.088 -3.766 1.00 1.00 N ATOM 210 CA LYS A 15 4.564 2.048 -3.809 1.00 1.00 C ATOM 211 C LYS A 15 4.900 1.556 -2.406 1.00 1.00 C ATOM 212 O LYS A 15 5.103 0.361 -2.189 1.00 1.00 O ATOM 213 CB LYS A 15 5.826 2.571 -4.497 1.00 1.00 C ATOM 214 CG LYS A 15 6.336 3.883 -3.920 1.00 1.00 C ATOM 215 CD LYS A 15 6.692 4.876 -5.016 1.00 1.00 C ATOM 216 CE LYS A 15 8.194 4.950 -5.234 1.00 1.00 C ATOM 217 NZ LYS A 15 8.639 6.329 -5.578 1.00 1.00 N ATOM 0 H LYS A 15 3.862 4.007 -4.072 1.00 1.00 H new ATOM 0 HA LYS A 15 4.169 1.209 -4.382 1.00 1.00 H new ATOM 0 HB2 LYS A 15 6.611 1.819 -4.417 1.00 1.00 H new ATOM 0 HB3 LYS A 15 5.621 2.706 -5.559 1.00 1.00 H new ATOM 0 HG2 LYS A 15 5.575 4.315 -3.270 1.00 1.00 H new ATOM 0 HG3 LYS A 15 7.213 3.693 -3.302 1.00 1.00 H new ATOM 0 HD2 LYS A 15 6.202 4.585 -5.945 1.00 1.00 H new ATOM 0 HD3 LYS A 15 6.313 5.863 -4.751 1.00 1.00 H new ATOM 0 HE2 LYS A 15 8.708 4.617 -4.332 1.00 1.00 H new ATOM 0 HE3 LYS A 15 8.479 4.267 -6.034 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 9.669 6.336 -5.719 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 8.168 6.638 -6.452 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 8.391 6.977 -4.804 1.00 1.00 H new ATOM 231 N GLU A 16 4.961 2.482 -1.456 1.00 1.00 N ATOM 232 CA GLU A 16 5.277 2.136 -0.074 1.00 1.00 C ATOM 233 C GLU A 16 4.247 1.162 0.494 1.00 1.00 C ATOM 234 O GLU A 16 4.602 0.091 0.986 1.00 1.00 O ATOM 235 CB GLU A 16 5.360 3.389 0.806 1.00 1.00 C ATOM 236 CG GLU A 16 4.406 4.503 0.401 1.00 1.00 C ATOM 237 CD GLU A 16 5.101 5.619 -0.354 1.00 1.00 C ATOM 238 OE1 GLU A 16 5.878 6.367 0.275 1.00 1.00 O ATOM 239 OE2 GLU A 16 4.869 5.745 -1.575 1.00 1.00 O ATOM 0 H GLU A 16 4.796 3.476 -1.616 1.00 1.00 H new ATOM 0 HA GLU A 16 6.253 1.650 -0.073 1.00 1.00 H new ATOM 0 HB2 GLU A 16 5.154 3.108 1.839 1.00 1.00 H new ATOM 0 HB3 GLU A 16 6.380 3.772 0.777 1.00 1.00 H new ATOM 0 HG2 GLU A 16 3.612 4.089 -0.220 1.00 1.00 H new ATOM 0 HG3 GLU A 16 3.932 4.913 1.293 1.00 1.00 H new ATOM 246 N CYS A 17 2.972 1.535 0.428 1.00 1.00 N ATOM 247 CA CYS A 17 1.908 0.681 0.942 1.00 1.00 C ATOM 248 C CYS A 17 1.726 -0.553 0.070 1.00 1.00 C ATOM 249 O CYS A 17 1.526 -1.657 0.574 1.00 1.00 O ATOM 250 CB CYS A 17 0.593 1.448 1.029 1.00 1.00 C ATOM 251 SG CYS A 17 -0.249 1.270 2.635 1.00 1.00 S ATOM 0 H CYS A 17 2.653 2.417 0.027 1.00 1.00 H new ATOM 0 HA CYS A 17 2.199 0.361 1.943 1.00 1.00 H new ATOM 0 HB2 CYS A 17 0.785 2.505 0.844 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -0.073 1.102 0.238 1.00 1.00 H new ATOM 256 N GLU A 18 1.805 -0.364 -1.244 1.00 1.00 N ATOM 257 CA GLU A 18 1.652 -1.464 -2.177 1.00 1.00 C ATOM 258 C GLU A 18 2.614 -2.588 -1.825 1.00 1.00 C ATOM 259 O GLU A 18 2.209 -3.730 -1.610 1.00 1.00 O ATOM 260 CB GLU A 18 1.919 -0.976 -3.597 1.00 1.00 C ATOM 261 CG GLU A 18 0.702 -0.368 -4.272 1.00 1.00 C ATOM 262 CD GLU A 18 0.090 -1.287 -5.312 1.00 1.00 C ATOM 263 OE1 GLU A 18 -0.046 -2.496 -5.029 1.00 1.00 O ATOM 264 OE2 GLU A 18 -0.256 -0.798 -6.407 1.00 1.00 O ATOM 0 H GLU A 18 1.974 0.542 -1.682 1.00 1.00 H new ATOM 0 HA GLU A 18 0.632 -1.843 -2.114 1.00 1.00 H new ATOM 0 HB2 GLU A 18 2.718 -0.235 -3.573 1.00 1.00 H new ATOM 0 HB3 GLU A 18 2.277 -1.812 -4.198 1.00 1.00 H new ATOM 0 HG2 GLU A 18 -0.047 -0.131 -3.516 1.00 1.00 H new ATOM 0 HG3 GLU A 18 0.986 0.572 -4.745 1.00 1.00 H new ATOM 271 N GLU A 19 3.893 -2.245 -1.759 1.00 1.00 N ATOM 272 CA GLU A 19 4.929 -3.213 -1.421 1.00 1.00 C ATOM 273 C GLU A 19 4.844 -3.614 0.050 1.00 1.00 C ATOM 274 O GLU A 19 5.192 -4.734 0.420 1.00 1.00 O ATOM 275 CB GLU A 19 6.317 -2.641 -1.733 1.00 1.00 C ATOM 276 CG GLU A 19 6.729 -1.497 -0.819 1.00 1.00 C ATOM 277 CD GLU A 19 7.933 -1.840 0.038 1.00 1.00 C ATOM 278 OE1 GLU A 19 9.057 -1.874 -0.504 1.00 1.00 O ATOM 279 OE2 GLU A 19 7.749 -2.072 1.251 1.00 1.00 O ATOM 0 H GLU A 19 4.239 -1.302 -1.935 1.00 1.00 H new ATOM 0 HA GLU A 19 4.769 -4.104 -2.028 1.00 1.00 H new ATOM 0 HB2 GLU A 19 7.055 -3.440 -1.655 1.00 1.00 H new ATOM 0 HB3 GLU A 19 6.332 -2.292 -2.766 1.00 1.00 H new ATOM 0 HG2 GLU A 19 6.956 -0.618 -1.423 1.00 1.00 H new ATOM 0 HG3 GLU A 19 5.891 -1.233 -0.173 1.00 1.00 H new ATOM 286 N ALA A 20 4.383 -2.687 0.886 1.00 1.00 N ATOM 287 CA ALA A 20 4.256 -2.939 2.319 1.00 1.00 C ATOM 288 C ALA A 20 2.962 -3.665 2.661 1.00 1.00 C ATOM 289 O ALA A 20 2.729 -4.006 3.817 1.00 1.00 O ATOM 290 CB ALA A 20 4.349 -1.632 3.094 1.00 1.00 C ATOM 0 H ALA A 20 4.091 -1.754 0.596 1.00 1.00 H new ATOM 0 HA ALA A 20 5.080 -3.590 2.610 1.00 1.00 H new ATOM 0 HB1 ALA A 20 4.253 -1.834 4.161 1.00 1.00 H new ATOM 0 HB2 ALA A 20 5.313 -1.161 2.899 1.00 1.00 H new ATOM 0 HB3 ALA A 20 3.548 -0.964 2.778 1.00 1.00 H new