USER MOD reduce.3.24.130724 H: found=0, std=0, add=149, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 149 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 4 TYR OH : rot -60:sc= -2.53! USER MOD Single : A 9 GLN : amide:sc= -0.0424 X(o=-0.042,f=0) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=-0.096) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 13 ASN : amide:sc= -0.499 X(o=-0.5,f=-0.074) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 15 N PRO A 2 -1.360 7.111 -3.805 1.00 1.00 N ATOM 16 CA PRO A 2 -2.502 6.355 -4.325 1.00 1.00 C ATOM 17 C PRO A 2 -2.271 4.849 -4.277 1.00 1.00 C ATOM 18 O PRO A 2 -3.218 4.067 -4.217 1.00 1.00 O ATOM 19 CB PRO A 2 -2.608 6.835 -5.773 1.00 1.00 C ATOM 20 CG PRO A 2 -1.218 7.222 -6.142 1.00 1.00 C ATOM 21 CD PRO A 2 -0.584 7.754 -4.884 1.00 1.00 C ATOM 0 HA PRO A 2 -3.405 6.521 -3.738 1.00 1.00 H new ATOM 0 HB2 PRO A 2 -2.987 6.048 -6.425 1.00 1.00 H new ATOM 0 HB3 PRO A 2 -3.292 7.679 -5.862 1.00 1.00 H new ATOM 0 HG2 PRO A 2 -0.664 6.365 -6.525 1.00 1.00 H new ATOM 0 HG3 PRO A 2 -1.219 7.978 -6.927 1.00 1.00 H new ATOM 0 HD2 PRO A 2 0.473 7.494 -4.827 1.00 1.00 H new ATOM 0 HD3 PRO A 2 -0.648 8.841 -4.831 1.00 1.00 H new ATOM 29 N CYS A 3 -1.005 4.447 -4.304 1.00 1.00 N ATOM 30 CA CYS A 3 -0.646 3.032 -4.265 1.00 1.00 C ATOM 31 C CYS A 3 -1.355 2.309 -3.123 1.00 1.00 C ATOM 32 O CYS A 3 -2.137 1.383 -3.346 1.00 1.00 O ATOM 33 CB CYS A 3 0.862 2.882 -4.111 1.00 1.00 C ATOM 34 SG CYS A 3 1.445 1.156 -4.062 1.00 1.00 S ATOM 0 H CYS A 3 -0.208 5.082 -4.353 1.00 1.00 H new ATOM 0 HA CYS A 3 -0.965 2.579 -5.204 1.00 1.00 H new ATOM 0 HB2 CYS A 3 1.352 3.395 -4.938 1.00 1.00 H new ATOM 0 HB3 CYS A 3 1.173 3.384 -3.195 1.00 1.00 H new ATOM 39 N TYR A 4 -1.069 2.738 -1.899 1.00 1.00 N ATOM 40 CA TYR A 4 -1.667 2.135 -0.715 1.00 1.00 C ATOM 41 C TYR A 4 -3.188 2.091 -0.810 1.00 1.00 C ATOM 42 O TYR A 4 -3.778 1.017 -0.912 1.00 1.00 O ATOM 43 CB TYR A 4 -1.247 2.890 0.533 1.00 1.00 C ATOM 44 CG TYR A 4 -1.480 2.112 1.805 1.00 1.00 C ATOM 45 CD1 TYR A 4 -1.108 0.777 1.898 1.00 1.00 C ATOM 46 CD2 TYR A 4 -2.076 2.707 2.908 1.00 1.00 C ATOM 47 CE1 TYR A 4 -1.323 0.057 3.055 1.00 1.00 C ATOM 48 CE2 TYR A 4 -2.293 1.994 4.070 1.00 1.00 C ATOM 49 CZ TYR A 4 -1.915 0.669 4.138 1.00 1.00 C ATOM 50 OH TYR A 4 -2.134 -0.045 5.293 1.00 1.00 O ATOM 0 H TYR A 4 -0.425 3.504 -1.701 1.00 1.00 H new ATOM 0 HA TYR A 4 -1.306 1.108 -0.654 1.00 1.00 H new ATOM 0 HB2 TYR A 4 -0.189 3.143 0.458 1.00 1.00 H new ATOM 0 HB3 TYR A 4 -1.797 3.830 0.584 1.00 1.00 H new ATOM 0 HD1 TYR A 4 -0.643 0.295 1.051 1.00 1.00 H new ATOM 0 HD2 TYR A 4 -2.375 3.744 2.857 1.00 1.00 H new ATOM 0 HE1 TYR A 4 -1.029 -0.981 3.111 1.00 1.00 H new ATOM 0 HE2 TYR A 4 -2.756 2.471 4.921 1.00 1.00 H new ATOM 0 HH TYR A 4 -2.721 -0.806 5.101 1.00 1.00 H new ATOM 60 N GLU A 5 -3.818 3.262 -0.773 1.00 1.00 N ATOM 61 CA GLU A 5 -5.277 3.352 -0.848 1.00 1.00 C ATOM 62 C GLU A 5 -5.830 2.491 -1.981 1.00 1.00 C ATOM 63 O GLU A 5 -6.774 1.727 -1.783 1.00 1.00 O ATOM 64 CB GLU A 5 -5.713 4.807 -1.035 1.00 1.00 C ATOM 65 CG GLU A 5 -4.940 5.542 -2.118 1.00 1.00 C ATOM 66 CD GLU A 5 -5.764 5.765 -3.372 1.00 1.00 C ATOM 67 OE1 GLU A 5 -6.551 4.865 -3.733 1.00 1.00 O ATOM 68 OE2 GLU A 5 -5.623 6.840 -3.991 1.00 1.00 O ATOM 0 H GLU A 5 -3.344 4.161 -0.692 1.00 1.00 H new ATOM 0 HA GLU A 5 -5.681 2.976 0.092 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -6.775 4.830 -1.280 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -5.592 5.338 -0.091 1.00 1.00 H new ATOM 0 HG2 GLU A 5 -4.606 6.505 -1.731 1.00 1.00 H new ATOM 0 HG3 GLU A 5 -4.046 4.972 -2.371 1.00 1.00 H new ATOM 75 N VAL A 6 -5.234 2.608 -3.166 1.00 1.00 N ATOM 76 CA VAL A 6 -5.672 1.824 -4.316 1.00 1.00 C ATOM 77 C VAL A 6 -5.693 0.339 -3.963 1.00 1.00 C ATOM 78 O VAL A 6 -6.633 -0.379 -4.305 1.00 1.00 O ATOM 79 CB VAL A 6 -4.762 2.061 -5.542 1.00 1.00 C ATOM 80 CG1 VAL A 6 -4.973 0.987 -6.601 1.00 1.00 C ATOM 81 CG2 VAL A 6 -5.012 3.442 -6.128 1.00 1.00 C ATOM 0 H VAL A 6 -4.451 3.235 -3.353 1.00 1.00 H new ATOM 0 HA VAL A 6 -6.680 2.149 -4.576 1.00 1.00 H new ATOM 0 HB VAL A 6 -3.726 2.004 -5.208 1.00 1.00 H new ATOM 0 HG11 VAL A 6 -4.319 1.181 -7.451 1.00 1.00 H new ATOM 0 HG12 VAL A 6 -4.740 0.009 -6.179 1.00 1.00 H new ATOM 0 HG13 VAL A 6 -6.012 1.001 -6.932 1.00 1.00 H new ATOM 0 HG21 VAL A 6 -4.364 3.594 -6.991 1.00 1.00 H new ATOM 0 HG22 VAL A 6 -6.054 3.522 -6.438 1.00 1.00 H new ATOM 0 HG23 VAL A 6 -4.798 4.201 -5.375 1.00 1.00 H new ATOM 91 N CYS A 7 -4.656 -0.107 -3.262 1.00 1.00 N ATOM 92 CA CYS A 7 -4.559 -1.496 -2.842 1.00 1.00 C ATOM 93 C CYS A 7 -5.601 -1.792 -1.771 1.00 1.00 C ATOM 94 O CYS A 7 -6.251 -2.836 -1.784 1.00 1.00 O ATOM 95 CB CYS A 7 -3.161 -1.777 -2.298 1.00 1.00 C ATOM 96 SG CYS A 7 -2.520 -3.435 -2.695 1.00 1.00 S ATOM 0 H CYS A 7 -3.871 0.476 -2.973 1.00 1.00 H new ATOM 0 HA CYS A 7 -4.743 -2.140 -3.702 1.00 1.00 H new ATOM 0 HB2 CYS A 7 -2.473 -1.030 -2.694 1.00 1.00 H new ATOM 0 HB3 CYS A 7 -3.174 -1.655 -1.215 1.00 1.00 H new ATOM 101 N LEU A 8 -5.750 -0.854 -0.846 1.00 1.00 N ATOM 102 CA LEU A 8 -6.702 -0.978 0.239 1.00 1.00 C ATOM 103 C LEU A 8 -8.127 -1.031 -0.290 1.00 1.00 C ATOM 104 O LEU A 8 -8.997 -1.671 0.300 1.00 1.00 O ATOM 105 CB LEU A 8 -6.537 0.212 1.179 1.00 1.00 C ATOM 106 CG LEU A 8 -5.176 0.309 1.861 1.00 1.00 C ATOM 107 CD1 LEU A 8 -5.130 1.510 2.794 1.00 1.00 C ATOM 108 CD2 LEU A 8 -4.866 -0.974 2.618 1.00 1.00 C ATOM 0 H LEU A 8 -5.212 0.013 -0.830 1.00 1.00 H new ATOM 0 HA LEU A 8 -6.510 -1.907 0.776 1.00 1.00 H new ATOM 0 HB2 LEU A 8 -6.710 1.128 0.615 1.00 1.00 H new ATOM 0 HB3 LEU A 8 -7.309 0.159 1.947 1.00 1.00 H new ATOM 0 HG LEU A 8 -4.414 0.445 1.093 1.00 1.00 H new ATOM 0 HD11 LEU A 8 -4.152 1.563 3.271 1.00 1.00 H new ATOM 0 HD12 LEU A 8 -5.304 2.422 2.222 1.00 1.00 H new ATOM 0 HD13 LEU A 8 -5.901 1.407 3.558 1.00 1.00 H new ATOM 0 HD21 LEU A 8 -3.891 -0.887 3.098 1.00 1.00 H new ATOM 0 HD22 LEU A 8 -5.630 -1.143 3.377 1.00 1.00 H new ATOM 0 HD23 LEU A 8 -4.854 -1.813 1.922 1.00 1.00 H new ATOM 120 N GLN A 9 -8.356 -0.351 -1.408 1.00 1.00 N ATOM 121 CA GLN A 9 -9.677 -0.311 -2.031 1.00 1.00 C ATOM 122 C GLN A 9 -10.309 -1.701 -2.067 1.00 1.00 C ATOM 123 O GLN A 9 -11.409 -1.906 -1.555 1.00 1.00 O ATOM 124 CB GLN A 9 -9.576 0.257 -3.449 1.00 1.00 C ATOM 125 CG GLN A 9 -10.475 1.458 -3.688 1.00 1.00 C ATOM 126 CD GLN A 9 -11.765 1.090 -4.393 1.00 1.00 C ATOM 127 OE1 GLN A 9 -12.852 1.206 -3.826 1.00 1.00 O ATOM 128 NE2 GLN A 9 -11.651 0.642 -5.638 1.00 1.00 N ATOM 0 H GLN A 9 -7.642 0.182 -1.904 1.00 1.00 H new ATOM 0 HA GLN A 9 -10.315 0.338 -1.431 1.00 1.00 H new ATOM 0 HB2 GLN A 9 -8.542 0.543 -3.644 1.00 1.00 H new ATOM 0 HB3 GLN A 9 -9.831 -0.525 -4.164 1.00 1.00 H new ATOM 0 HG2 GLN A 9 -10.709 1.928 -2.733 1.00 1.00 H new ATOM 0 HG3 GLN A 9 -9.938 2.196 -4.283 1.00 1.00 H new ATOM 0 HE21 GLN A 9 -10.730 0.562 -6.069 1.00 1.00 H new ATOM 0 HE22 GLN A 9 -12.485 0.378 -6.163 1.00 1.00 H new ATOM 137 N GLN A 10 -9.603 -2.651 -2.672 1.00 1.00 N ATOM 138 CA GLN A 10 -10.093 -4.021 -2.772 1.00 1.00 C ATOM 139 C GLN A 10 -8.937 -5.006 -2.929 1.00 1.00 C ATOM 140 O GLN A 10 -9.011 -5.938 -3.731 1.00 1.00 O ATOM 141 CB GLN A 10 -11.054 -4.156 -3.955 1.00 1.00 C ATOM 142 CG GLN A 10 -12.137 -3.090 -3.987 1.00 1.00 C ATOM 143 CD GLN A 10 -13.214 -3.383 -5.013 1.00 1.00 C ATOM 144 OE1 GLN A 10 -12.924 -3.825 -6.125 1.00 1.00 O ATOM 145 NE2 GLN A 10 -14.465 -3.137 -4.644 1.00 1.00 N ATOM 0 H GLN A 10 -8.690 -2.497 -3.100 1.00 1.00 H new ATOM 0 HA GLN A 10 -10.624 -4.256 -1.850 1.00 1.00 H new ATOM 0 HB2 GLN A 10 -10.483 -4.110 -4.882 1.00 1.00 H new ATOM 0 HB3 GLN A 10 -11.525 -5.139 -3.919 1.00 1.00 H new ATOM 0 HG2 GLN A 10 -12.593 -3.011 -3.000 1.00 1.00 H new ATOM 0 HG3 GLN A 10 -11.684 -2.124 -4.207 1.00 1.00 H new ATOM 0 HE21 GLN A 10 -14.659 -2.771 -3.712 1.00 1.00 H new ATOM 0 HE22 GLN A 10 -15.232 -3.314 -5.292 1.00 1.00 H new ATOM 154 N HIS A 11 -7.869 -4.799 -2.163 1.00 1.00 N ATOM 155 CA HIS A 11 -6.707 -5.679 -2.232 1.00 1.00 C ATOM 156 C HIS A 11 -6.110 -5.912 -0.847 1.00 1.00 C ATOM 157 O HIS A 11 -6.624 -5.413 0.154 1.00 1.00 O ATOM 158 CB HIS A 11 -5.649 -5.092 -3.171 1.00 1.00 C ATOM 159 CG HIS A 11 -5.332 -5.972 -4.340 1.00 1.00 C ATOM 160 ND1 HIS A 11 -5.543 -5.590 -5.648 1.00 1.00 N ATOM 161 CD2 HIS A 11 -4.816 -7.223 -4.394 1.00 1.00 C ATOM 162 CE1 HIS A 11 -5.171 -6.567 -6.456 1.00 1.00 C ATOM 163 NE2 HIS A 11 -4.727 -7.569 -5.720 1.00 1.00 N ATOM 0 H HIS A 11 -7.784 -4.035 -1.492 1.00 1.00 H new ATOM 0 HA HIS A 11 -7.036 -6.640 -2.626 1.00 1.00 H new ATOM 0 HB2 HIS A 11 -5.996 -4.126 -3.537 1.00 1.00 H new ATOM 0 HB3 HIS A 11 -4.735 -4.909 -2.606 1.00 1.00 H new ATOM 0 HD2 HIS A 11 -4.528 -7.834 -3.552 1.00 1.00 H new ATOM 0 HE1 HIS A 11 -5.222 -6.549 -7.535 1.00 1.00 H new ATOM 0 HE2 HIS A 11 -4.375 -8.457 -6.078 1.00 1.00 H new ATOM 172 N GLY A 12 -5.023 -6.677 -0.800 1.00 1.00 N ATOM 173 CA GLY A 12 -4.372 -6.970 0.464 1.00 1.00 C ATOM 174 C GLY A 12 -3.945 -5.719 1.207 1.00 1.00 C ATOM 175 O GLY A 12 -3.902 -4.631 0.633 1.00 1.00 O ATOM 0 H GLY A 12 -4.581 -7.100 -1.616 1.00 1.00 H new ATOM 0 HA2 GLY A 12 -5.051 -7.547 1.092 1.00 1.00 H new ATOM 0 HA3 GLY A 12 -3.498 -7.595 0.281 1.00 1.00 H new ATOM 179 N ASN A 13 -3.630 -5.877 2.488 1.00 1.00 N ATOM 180 CA ASN A 13 -3.206 -4.759 3.319 1.00 1.00 C ATOM 181 C ASN A 13 -1.717 -4.479 3.133 1.00 1.00 C ATOM 182 O ASN A 13 -1.120 -4.873 2.132 1.00 1.00 O ATOM 183 CB ASN A 13 -3.497 -5.053 4.795 1.00 1.00 C ATOM 184 CG ASN A 13 -4.666 -6.001 4.996 1.00 1.00 C ATOM 185 OD1 ASN A 13 -5.817 -5.574 5.092 1.00 1.00 O ATOM 186 ND2 ASN A 13 -4.375 -7.295 5.061 1.00 1.00 N ATOM 0 H ASN A 13 -3.661 -6.773 2.974 1.00 1.00 H new ATOM 0 HA ASN A 13 -3.768 -3.877 3.012 1.00 1.00 H new ATOM 0 HB2 ASN A 13 -2.607 -5.481 5.256 1.00 1.00 H new ATOM 0 HB3 ASN A 13 -3.704 -4.116 5.312 1.00 1.00 H new ATOM 0 HD21 ASN A 13 -5.120 -7.979 5.195 1.00 1.00 H new ATOM 0 HD22 ASN A 13 -3.407 -7.605 4.977 1.00 1.00 H new ATOM 193 N VAL A 14 -1.124 -3.799 4.112 1.00 1.00 N ATOM 194 CA VAL A 14 0.294 -3.466 4.076 1.00 1.00 C ATOM 195 C VAL A 14 1.137 -4.682 3.673 1.00 1.00 C ATOM 196 O VAL A 14 1.382 -4.900 2.488 1.00 1.00 O ATOM 197 CB VAL A 14 0.747 -2.925 5.451 1.00 1.00 C ATOM 198 CG1 VAL A 14 2.256 -2.711 5.505 1.00 1.00 C ATOM 199 CG2 VAL A 14 0.015 -1.633 5.776 1.00 1.00 C ATOM 0 H VAL A 14 -1.610 -3.467 4.945 1.00 1.00 H new ATOM 0 HA VAL A 14 0.444 -2.691 3.324 1.00 1.00 H new ATOM 0 HB VAL A 14 0.495 -3.675 6.201 1.00 1.00 H new ATOM 0 HG11 VAL A 14 2.535 -2.330 6.488 1.00 1.00 H new ATOM 0 HG12 VAL A 14 2.764 -3.658 5.325 1.00 1.00 H new ATOM 0 HG13 VAL A 14 2.549 -1.991 4.741 1.00 1.00 H new ATOM 0 HG21 VAL A 14 0.344 -1.263 6.747 1.00 1.00 H new ATOM 0 HG22 VAL A 14 0.234 -0.888 5.011 1.00 1.00 H new ATOM 0 HG23 VAL A 14 -1.058 -1.820 5.803 1.00 1.00 H new ATOM 209 N LYS A 15 1.564 -5.468 4.667 1.00 1.00 N ATOM 210 CA LYS A 15 2.376 -6.673 4.453 1.00 1.00 C ATOM 211 C LYS A 15 2.923 -6.796 3.024 1.00 1.00 C ATOM 212 O LYS A 15 4.064 -6.421 2.755 1.00 1.00 O ATOM 213 CB LYS A 15 1.564 -7.915 4.811 1.00 1.00 C ATOM 214 CG LYS A 15 1.187 -7.994 6.282 1.00 1.00 C ATOM 215 CD LYS A 15 0.004 -8.924 6.507 1.00 1.00 C ATOM 216 CE LYS A 15 -1.196 -8.176 7.065 1.00 1.00 C ATOM 217 NZ LYS A 15 -2.282 -9.104 7.488 1.00 1.00 N ATOM 0 H LYS A 15 1.355 -5.286 5.649 1.00 1.00 H new ATOM 0 HA LYS A 15 3.243 -6.586 5.108 1.00 1.00 H new ATOM 0 HB2 LYS A 15 0.655 -7.930 4.210 1.00 1.00 H new ATOM 0 HB3 LYS A 15 2.137 -8.803 4.543 1.00 1.00 H new ATOM 0 HG2 LYS A 15 2.042 -8.346 6.859 1.00 1.00 H new ATOM 0 HG3 LYS A 15 0.942 -6.997 6.650 1.00 1.00 H new ATOM 0 HD2 LYS A 15 -0.269 -9.401 5.566 1.00 1.00 H new ATOM 0 HD3 LYS A 15 0.291 -9.719 7.196 1.00 1.00 H new ATOM 0 HE2 LYS A 15 -0.883 -7.571 7.916 1.00 1.00 H new ATOM 0 HE3 LYS A 15 -1.579 -7.489 6.310 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 -3.082 -8.555 7.862 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 -2.599 -9.663 6.670 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 -1.925 -9.743 8.227 1.00 1.00 H new ATOM 231 N GLU A 16 2.112 -7.346 2.121 1.00 1.00 N ATOM 232 CA GLU A 16 2.524 -7.544 0.733 1.00 1.00 C ATOM 233 C GLU A 16 2.643 -6.228 -0.037 1.00 1.00 C ATOM 234 O GLU A 16 3.747 -5.758 -0.311 1.00 1.00 O ATOM 235 CB GLU A 16 1.540 -8.477 0.021 1.00 1.00 C ATOM 236 CG GLU A 16 2.202 -9.691 -0.610 1.00 1.00 C ATOM 237 CD GLU A 16 1.314 -10.920 -0.581 1.00 1.00 C ATOM 238 OE1 GLU A 16 0.179 -10.845 -1.097 1.00 1.00 O ATOM 239 OE2 GLU A 16 1.754 -11.957 -0.042 1.00 1.00 O ATOM 0 H GLU A 16 1.164 -7.663 2.327 1.00 1.00 H new ATOM 0 HA GLU A 16 3.515 -7.997 0.755 1.00 1.00 H new ATOM 0 HB2 GLU A 16 0.789 -8.813 0.736 1.00 1.00 H new ATOM 0 HB3 GLU A 16 1.015 -7.916 -0.753 1.00 1.00 H new ATOM 0 HG2 GLU A 16 2.465 -9.461 -1.643 1.00 1.00 H new ATOM 0 HG3 GLU A 16 3.132 -9.907 -0.085 1.00 1.00 H new ATOM 246 N CYS A 17 1.498 -5.653 -0.405 1.00 1.00 N ATOM 247 CA CYS A 17 1.464 -4.405 -1.170 1.00 1.00 C ATOM 248 C CYS A 17 2.478 -3.389 -0.652 1.00 1.00 C ATOM 249 O CYS A 17 3.001 -2.577 -1.416 1.00 1.00 O ATOM 250 CB CYS A 17 0.059 -3.802 -1.138 1.00 1.00 C ATOM 251 SG CYS A 17 -0.509 -3.170 -2.749 1.00 1.00 S ATOM 0 H CYS A 17 0.577 -6.033 -0.185 1.00 1.00 H new ATOM 0 HA CYS A 17 1.733 -4.647 -2.198 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -0.643 -4.559 -0.788 1.00 1.00 H new ATOM 0 HB3 CYS A 17 0.040 -2.989 -0.412 1.00 1.00 H new ATOM 256 N GLU A 18 2.751 -3.437 0.644 1.00 1.00 N ATOM 257 CA GLU A 18 3.702 -2.518 1.255 1.00 1.00 C ATOM 258 C GLU A 18 5.121 -2.810 0.780 1.00 1.00 C ATOM 259 O GLU A 18 5.811 -1.924 0.273 1.00 1.00 O ATOM 260 CB GLU A 18 3.628 -2.617 2.779 1.00 1.00 C ATOM 261 CG GLU A 18 4.573 -1.668 3.497 1.00 1.00 C ATOM 262 CD GLU A 18 4.130 -0.221 3.401 1.00 1.00 C ATOM 263 OE1 GLU A 18 3.012 0.090 3.863 1.00 1.00 O ATOM 264 OE2 GLU A 18 4.901 0.601 2.863 1.00 1.00 O ATOM 0 H GLU A 18 2.328 -4.101 1.292 1.00 1.00 H new ATOM 0 HA GLU A 18 3.440 -1.505 0.951 1.00 1.00 H new ATOM 0 HB2 GLU A 18 2.607 -2.410 3.099 1.00 1.00 H new ATOM 0 HB3 GLU A 18 3.856 -3.640 3.080 1.00 1.00 H new ATOM 0 HG2 GLU A 18 4.642 -1.954 4.546 1.00 1.00 H new ATOM 0 HG3 GLU A 18 5.573 -1.767 3.074 1.00 1.00 H new ATOM 271 N GLU A 19 5.551 -4.056 0.943 1.00 1.00 N ATOM 272 CA GLU A 19 6.887 -4.462 0.527 1.00 1.00 C ATOM 273 C GLU A 19 7.009 -4.457 -0.994 1.00 1.00 C ATOM 274 O GLU A 19 8.104 -4.311 -1.537 1.00 1.00 O ATOM 275 CB GLU A 19 7.213 -5.854 1.073 1.00 1.00 C ATOM 276 CG GLU A 19 6.318 -6.951 0.519 1.00 1.00 C ATOM 277 CD GLU A 19 6.845 -8.340 0.821 1.00 1.00 C ATOM 278 OE1 GLU A 19 7.620 -8.872 0.000 1.00 1.00 O ATOM 279 OE2 GLU A 19 6.482 -8.896 1.879 1.00 1.00 O ATOM 0 H GLU A 19 4.994 -4.802 1.360 1.00 1.00 H new ATOM 0 HA GLU A 19 7.600 -3.744 0.932 1.00 1.00 H new ATOM 0 HB2 GLU A 19 8.251 -6.092 0.841 1.00 1.00 H new ATOM 0 HB3 GLU A 19 7.125 -5.839 2.159 1.00 1.00 H new ATOM 0 HG2 GLU A 19 5.318 -6.846 0.940 1.00 1.00 H new ATOM 0 HG3 GLU A 19 6.224 -6.828 -0.560 1.00 1.00 H new ATOM 286 N ALA A 20 5.879 -4.619 -1.677 1.00 1.00 N ATOM 287 CA ALA A 20 5.863 -4.632 -3.134 1.00 1.00 C ATOM 288 C ALA A 20 5.825 -3.216 -3.699 1.00 1.00 C ATOM 289 O ALA A 20 6.339 -2.959 -4.788 1.00 1.00 O ATOM 290 CB ALA A 20 4.674 -5.436 -3.640 1.00 1.00 C ATOM 0 H ALA A 20 4.964 -4.743 -1.244 1.00 1.00 H new ATOM 0 HA ALA A 20 6.783 -5.105 -3.477 1.00 1.00 H new ATOM 0 HB1 ALA A 20 4.673 -5.438 -4.730 1.00 1.00 H new ATOM 0 HB2 ALA A 20 4.746 -6.461 -3.275 1.00 1.00 H new ATOM 0 HB3 ALA A 20 3.750 -4.986 -3.278 1.00 1.00 H new ATOM 296 N CYS A 21 5.215 -2.299 -2.953 1.00 1.00 N ATOM 297 CA CYS A 21 5.114 -0.910 -3.385 1.00 1.00 C ATOM 298 C CYS A 21 6.327 -0.106 -2.924 1.00 1.00 C ATOM 299 O CYS A 21 6.729 0.855 -3.578 1.00 1.00 O ATOM 300 CB CYS A 21 3.831 -0.275 -2.844 1.00 1.00 C ATOM 301 SG CYS A 21 3.417 1.327 -3.607 1.00 1.00 S ATOM 0 H CYS A 21 4.784 -2.493 -2.049 1.00 1.00 H new ATOM 0 HA CYS A 21 5.085 -0.897 -4.475 1.00 1.00 H new ATOM 0 HB2 CYS A 21 3.002 -0.965 -3.001 1.00 1.00 H new ATOM 0 HB3 CYS A 21 3.932 -0.138 -1.767 1.00 1.00 H new ATOM 306 N LYS A 22 6.904 -0.508 -1.793 1.00 1.00 N ATOM 307 CA LYS A 22 8.075 0.168 -1.235 1.00 1.00 C ATOM 308 C LYS A 22 7.908 1.687 -1.261 1.00 1.00 C ATOM 309 O LYS A 22 8.858 2.421 -1.536 1.00 1.00 O ATOM 310 CB LYS A 22 9.339 -0.235 -1.999 1.00 1.00 C ATOM 311 CG LYS A 22 9.377 0.278 -3.427 1.00 1.00 C ATOM 312 CD LYS A 22 10.803 0.381 -3.945 1.00 1.00 C ATOM 313 CE LYS A 22 11.459 -0.986 -4.046 1.00 1.00 C ATOM 314 NZ LYS A 22 12.785 -0.917 -4.722 1.00 1.00 N ATOM 0 H LYS A 22 6.578 -1.302 -1.242 1.00 1.00 H new ATOM 0 HA LYS A 22 8.173 -0.143 -0.195 1.00 1.00 H new ATOM 0 HB2 LYS A 22 10.212 0.140 -1.464 1.00 1.00 H new ATOM 0 HB3 LYS A 22 9.415 -1.322 -2.011 1.00 1.00 H new ATOM 0 HG2 LYS A 22 8.803 -0.389 -4.070 1.00 1.00 H new ATOM 0 HG3 LYS A 22 8.900 1.257 -3.476 1.00 1.00 H new ATOM 0 HD2 LYS A 22 10.802 0.858 -4.925 1.00 1.00 H new ATOM 0 HD3 LYS A 22 11.387 1.018 -3.281 1.00 1.00 H new ATOM 0 HE2 LYS A 22 11.582 -1.404 -3.047 1.00 1.00 H new ATOM 0 HE3 LYS A 22 10.805 -1.663 -4.597 1.00 1.00 H new ATOM 0 HZ1 LYS A 22 13.200 -1.870 -4.771 1.00 1.00 H new ATOM 0 HZ2 LYS A 22 12.665 -0.542 -5.684 1.00 1.00 H new ATOM 0 HZ3 LYS A 22 13.417 -0.292 -4.183 1.00 1.00 H new