USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 183 hydrogens (2 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 12 HIS : no HD1:sc= -3.23 X(o=-3.2,f=-3.2!) USER MOD Set 1.2: A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 ALA N :NH3+ -161:sc= -0.162 (180deg=-0.44) USER MOD Single : A 4 ASN : amide:sc= -0.987 X(o=-0.99,f=-0.96) USER MOD Single : A 6 ASN : amide:sc= -1.46 K(o=-1.5,f=-3.3!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -165:sc= 0.352 (180deg=-0.0556) USER MOD Single : A 21 LYS NZ :NH3+ -164:sc= 0.296 (180deg=0.252) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 5.175 7.023 -4.464 1.00 0.00 N ATOM 2 CA ALA A 1 4.121 7.136 -5.487 1.00 0.00 C ATOM 3 C ALA A 1 4.203 5.946 -6.439 1.00 0.00 C ATOM 4 O ALA A 1 5.104 5.109 -6.314 1.00 0.00 O ATOM 5 CB ALA A 1 4.262 8.455 -6.230 1.00 0.00 C ATOM 0 H1 ALA A 1 4.935 7.625 -3.650 1.00 0.00 H new ATOM 0 H2 ALA A 1 5.252 6.034 -4.152 1.00 0.00 H new ATOM 0 H3 ALA A 1 6.083 7.331 -4.866 1.00 0.00 H new ATOM 0 HA ALA A 1 3.140 7.123 -5.011 1.00 0.00 H new ATOM 0 HB1 ALA A 1 3.480 8.533 -6.985 1.00 0.00 H new ATOM 0 HB2 ALA A 1 4.169 9.281 -5.525 1.00 0.00 H new ATOM 0 HB3 ALA A 1 5.238 8.498 -6.713 1.00 0.00 H new ATOM 13 N LEU A 2 3.097 5.699 -7.139 1.00 0.00 N ATOM 14 CA LEU A 2 2.873 4.422 -7.804 1.00 0.00 C ATOM 15 C LEU A 2 2.863 3.287 -6.777 1.00 0.00 C ATOM 16 O LEU A 2 2.855 3.549 -5.569 1.00 0.00 O ATOM 17 CB LEU A 2 3.925 4.263 -8.907 1.00 0.00 C ATOM 18 CG LEU A 2 4.161 5.460 -9.815 1.00 0.00 C ATOM 19 CD1 LEU A 2 5.043 5.019 -10.978 1.00 0.00 C ATOM 20 CD2 LEU A 2 2.848 6.022 -10.338 1.00 0.00 C ATOM 0 H LEU A 2 2.340 6.372 -7.259 1.00 0.00 H new ATOM 0 HA LEU A 2 1.894 4.385 -8.282 1.00 0.00 H new ATOM 0 HB2 LEU A 2 4.873 4.003 -8.436 1.00 0.00 H new ATOM 0 HB3 LEU A 2 3.637 3.417 -9.530 1.00 0.00 H new ATOM 0 HG LEU A 2 4.652 6.249 -9.246 1.00 0.00 H new ATOM 0 HD11 LEU A 2 5.223 5.866 -11.640 1.00 0.00 H new ATOM 0 HD12 LEU A 2 5.994 4.651 -10.594 1.00 0.00 H new ATOM 0 HD13 LEU A 2 4.544 4.225 -11.533 1.00 0.00 H new ATOM 0 HD21 LEU A 2 3.050 6.877 -10.984 1.00 0.00 H new ATOM 0 HD22 LEU A 2 2.324 5.253 -10.906 1.00 0.00 H new ATOM 0 HD23 LEU A 2 2.228 6.339 -9.499 1.00 0.00 H new ATOM 32 N CYS A 3 2.553 2.073 -7.241 1.00 0.00 N ATOM 33 CA CYS A 3 1.893 1.084 -6.383 1.00 0.00 C ATOM 34 C CYS A 3 2.777 -0.148 -6.186 1.00 0.00 C ATOM 35 O CYS A 3 2.579 -1.169 -6.857 1.00 0.00 O ATOM 36 CB CYS A 3 0.511 0.737 -6.904 1.00 0.00 C ATOM 37 SG CYS A 3 -0.735 2.031 -6.760 1.00 0.00 S ATOM 0 H CYS A 3 2.745 1.754 -8.191 1.00 0.00 H new ATOM 0 HA CYS A 3 1.748 1.527 -5.398 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.599 0.460 -7.955 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.154 -0.144 -6.371 1.00 0.00 H new ATOM 42 N ASN A 4 3.267 -0.233 -4.934 1.00 0.00 N ATOM 43 CA ASN A 4 3.964 -1.424 -4.467 1.00 0.00 C ATOM 44 C ASN A 4 3.465 -1.783 -3.054 1.00 0.00 C ATOM 45 O ASN A 4 4.023 -1.226 -2.085 1.00 0.00 O ATOM 46 CB ASN A 4 5.481 -1.204 -4.508 1.00 0.00 C ATOM 47 CG ASN A 4 6.174 -1.985 -5.598 1.00 0.00 C ATOM 48 OD1 ASN A 4 7.008 -1.433 -6.341 1.00 0.00 O ATOM 49 ND2 ASN A 4 5.701 -3.209 -5.846 1.00 0.00 N ATOM 0 H ASN A 4 3.188 0.510 -4.239 1.00 0.00 H new ATOM 0 HA ASN A 4 3.748 -2.265 -5.125 1.00 0.00 H new ATOM 0 HB2 ASN A 4 5.682 -0.142 -4.649 1.00 0.00 H new ATOM 0 HB3 ASN A 4 5.907 -1.484 -3.545 1.00 0.00 H new ATOM 0 HD21 ASN A 4 6.022 -3.723 -6.666 1.00 0.00 H new ATOM 0 HD22 ASN A 4 5.019 -3.630 -5.215 1.00 0.00 H new ATOM 56 N CYS A 5 2.920 -2.993 -2.946 1.00 0.00 N ATOM 57 CA CYS A 5 2.840 -3.683 -1.664 1.00 0.00 C ATOM 58 C CYS A 5 4.198 -4.267 -1.275 1.00 0.00 C ATOM 59 O CYS A 5 4.381 -4.686 -0.122 1.00 0.00 O ATOM 60 CB CYS A 5 1.732 -4.710 -1.633 1.00 0.00 C ATOM 61 SG CYS A 5 1.279 -5.169 0.091 1.00 0.00 S ATOM 0 H CYS A 5 2.528 -3.514 -3.731 1.00 0.00 H new ATOM 0 HA CYS A 5 2.577 -2.945 -0.906 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.855 -4.316 -2.147 1.00 0.00 H new ATOM 0 HB3 CYS A 5 2.046 -5.601 -2.176 1.00 0.00 H new ATOM 66 N ASN A 6 5.211 -3.791 -2.012 1.00 0.00 N ATOM 67 CA ASN A 6 6.599 -4.016 -1.635 1.00 0.00 C ATOM 68 C ASN A 6 7.013 -3.078 -0.504 1.00 0.00 C ATOM 69 O ASN A 6 7.945 -3.393 0.250 1.00 0.00 O ATOM 70 CB ASN A 6 7.513 -4.000 -2.854 1.00 0.00 C ATOM 71 CG ASN A 6 8.872 -4.625 -2.606 1.00 0.00 C ATOM 72 OD1 ASN A 6 9.572 -4.254 -1.651 1.00 0.00 O ATOM 73 ND2 ASN A 6 9.164 -5.704 -3.336 1.00 0.00 N ATOM 0 H ASN A 6 5.088 -3.251 -2.868 1.00 0.00 H new ATOM 0 HA ASN A 6 6.705 -5.020 -1.225 1.00 0.00 H new ATOM 0 HB2 ASN A 6 7.023 -4.530 -3.671 1.00 0.00 H new ATOM 0 HB3 ASN A 6 7.651 -2.969 -3.180 1.00 0.00 H new ATOM 0 HD21 ASN A 6 9.991 -6.260 -3.117 1.00 0.00 H new ATOM 0 HD22 ASN A 6 8.560 -5.973 -4.113 1.00 0.00 H new ATOM 80 N ARG A 7 6.057 -2.228 -0.117 1.00 0.00 N ATOM 81 CA ARG A 7 6.114 -1.521 1.152 1.00 0.00 C ATOM 82 C ARG A 7 4.830 -1.756 1.949 1.00 0.00 C ATOM 83 O ARG A 7 3.825 -2.208 1.396 1.00 0.00 O ATOM 84 CB ARG A 7 6.321 -0.013 0.946 1.00 0.00 C ATOM 85 CG ARG A 7 7.630 0.356 0.263 1.00 0.00 C ATOM 86 CD ARG A 7 7.630 -0.036 -1.176 1.00 0.00 C ATOM 87 NE ARG A 7 8.735 -0.923 -1.503 1.00 0.00 N ATOM 88 CZ ARG A 7 9.146 -1.147 -2.756 1.00 0.00 C ATOM 89 NH1 ARG A 7 8.388 -0.801 -3.798 1.00 0.00 N ATOM 90 NH2 ARG A 7 10.164 -1.988 -2.957 1.00 0.00 N ATOM 0 H ARG A 7 5.230 -2.016 -0.675 1.00 0.00 H new ATOM 0 HA ARG A 7 6.966 -1.912 1.708 1.00 0.00 H new ATOM 0 HB2 ARG A 7 5.494 0.377 0.353 1.00 0.00 H new ATOM 0 HB3 ARG A 7 6.279 0.483 1.916 1.00 0.00 H new ATOM 0 HG2 ARG A 7 7.795 1.430 0.348 1.00 0.00 H new ATOM 0 HG3 ARG A 7 8.458 -0.135 0.774 1.00 0.00 H new ATOM 0 HD2 ARG A 7 6.688 -0.528 -1.417 1.00 0.00 H new ATOM 0 HD3 ARG A 7 7.689 0.859 -1.795 1.00 0.00 H new ATOM 0 HE ARG A 7 9.220 -1.397 -0.741 1.00 0.00 H new ATOM 0 HH11 ARG A 7 7.482 -0.359 -3.645 1.00 0.00 H new ATOM 0 HH12 ARG A 7 8.715 -0.978 -4.748 1.00 0.00 H new ATOM 0 HH21 ARG A 7 10.612 -2.445 -2.163 1.00 0.00 H new ATOM 0 HH22 ARG A 7 10.493 -2.173 -3.905 1.00 0.00 H new ATOM 104 N ILE A 8 4.803 -1.219 3.167 1.00 0.00 N ATOM 105 CA ILE A 8 3.538 -0.992 3.867 1.00 0.00 C ATOM 106 C ILE A 8 3.583 0.352 4.593 1.00 0.00 C ATOM 107 O ILE A 8 2.734 0.633 5.444 1.00 0.00 O ATOM 108 CB ILE A 8 3.224 -2.186 4.840 1.00 0.00 C ATOM 109 CG1 ILE A 8 1.697 -2.219 5.121 1.00 0.00 C ATOM 110 CG2 ILE A 8 3.738 -3.543 4.309 1.00 0.00 C ATOM 111 CD1 ILE A 8 1.309 -2.865 6.472 1.00 0.00 C ATOM 0 H ILE A 8 5.633 -0.935 3.687 1.00 0.00 H new ATOM 0 HA ILE A 8 2.723 -0.951 3.144 1.00 0.00 H new ATOM 0 HB ILE A 8 3.762 -2.019 5.773 1.00 0.00 H new ATOM 0 HG12 ILE A 8 1.313 -1.199 5.097 1.00 0.00 H new ATOM 0 HG13 ILE A 8 1.204 -2.764 4.316 1.00 0.00 H new ATOM 0 HG21 ILE A 8 3.493 -4.330 5.023 1.00 0.00 H new ATOM 0 HG22 ILE A 8 3.266 -3.762 3.351 1.00 0.00 H new ATOM 0 HG23 ILE A 8 4.819 -3.497 4.178 1.00 0.00 H new ATOM 0 HD11 ILE A 8 0.225 -2.846 6.586 1.00 0.00 H new ATOM 0 HD12 ILE A 8 1.658 -3.897 6.495 1.00 0.00 H new ATOM 0 HD13 ILE A 8 1.770 -2.308 7.288 1.00 0.00 H new ATOM 123 N ILE A 9 4.392 1.264 4.058 1.00 0.00 N ATOM 124 CA ILE A 9 4.229 2.693 4.349 1.00 0.00 C ATOM 125 C ILE A 9 4.239 3.459 3.010 1.00 0.00 C ATOM 126 O ILE A 9 5.269 3.439 2.321 1.00 0.00 O ATOM 127 CB ILE A 9 5.367 3.187 5.306 1.00 0.00 C ATOM 128 CG1 ILE A 9 4.908 4.483 6.027 1.00 0.00 C ATOM 129 CG2 ILE A 9 5.830 2.103 6.306 1.00 0.00 C ATOM 130 CD1 ILE A 9 5.739 5.739 5.669 1.00 0.00 C ATOM 0 H ILE A 9 5.162 1.045 3.426 1.00 0.00 H new ATOM 0 HA ILE A 9 3.283 2.875 4.860 1.00 0.00 H new ATOM 0 HB ILE A 9 6.244 3.408 4.698 1.00 0.00 H new ATOM 0 HG12 ILE A 9 3.863 4.671 5.781 1.00 0.00 H new ATOM 0 HG13 ILE A 9 4.958 4.323 7.104 1.00 0.00 H new ATOM 0 HG21 ILE A 9 6.619 2.507 6.941 1.00 0.00 H new ATOM 0 HG22 ILE A 9 4.987 1.796 6.926 1.00 0.00 H new ATOM 0 HG23 ILE A 9 6.210 1.241 5.758 1.00 0.00 H new ATOM 0 HD11 ILE A 9 5.352 6.599 6.216 1.00 0.00 H new ATOM 0 HD12 ILE A 9 6.782 5.575 5.941 1.00 0.00 H new ATOM 0 HD13 ILE A 9 5.669 5.928 4.598 1.00 0.00 H new ATOM 142 N ILE A 10 3.044 3.707 2.481 1.00 0.00 N ATOM 143 CA ILE A 10 2.840 3.599 0.998 1.00 0.00 C ATOM 144 C ILE A 10 1.829 4.644 0.579 1.00 0.00 C ATOM 145 O ILE A 10 1.439 5.474 1.459 1.00 0.00 O ATOM 146 CB ILE A 10 2.499 2.127 0.677 1.00 0.00 C ATOM 147 CG1 ILE A 10 1.350 1.603 1.625 1.00 0.00 C ATOM 148 CG2 ILE A 10 2.157 1.793 -0.782 1.00 0.00 C ATOM 149 CD1 ILE A 10 1.154 0.070 1.459 1.00 0.00 C ATOM 0 H ILE A 10 2.217 3.976 3.014 1.00 0.00 H new ATOM 0 HA ILE A 10 3.727 3.823 0.405 1.00 0.00 H new ATOM 0 HB ILE A 10 3.439 1.607 0.860 1.00 0.00 H new ATOM 0 HG12 ILE A 10 1.595 1.833 2.662 1.00 0.00 H new ATOM 0 HG13 ILE A 10 0.418 2.120 1.395 1.00 0.00 H new ATOM 0 HG21 ILE A 10 1.938 0.729 -0.870 1.00 0.00 H new ATOM 0 HG22 ILE A 10 1.286 2.370 -1.093 1.00 0.00 H new ATOM 0 HG23 ILE A 10 3.004 2.043 -1.421 1.00 0.00 H new ATOM 0 HD11 ILE A 10 0.358 -0.269 2.122 1.00 0.00 H new ATOM 0 HD12 ILE A 10 0.886 -0.153 0.426 1.00 0.00 H new ATOM 0 HD13 ILE A 10 2.081 -0.445 1.713 1.00 0.00 H new ATOM 161 N PRO A 11 1.937 5.107 -0.699 1.00 0.00 N ATOM 162 CA PRO A 11 0.907 6.018 -1.190 1.00 0.00 C ATOM 163 C PRO A 11 -0.415 5.253 -1.315 1.00 0.00 C ATOM 164 O PRO A 11 -0.468 4.076 -0.913 1.00 0.00 O ATOM 165 CB PRO A 11 1.629 6.610 -2.373 1.00 0.00 C ATOM 166 CG PRO A 11 2.872 5.762 -2.618 1.00 0.00 C ATOM 167 CD PRO A 11 2.783 4.544 -1.736 1.00 0.00 C ATOM 0 HA PRO A 11 0.541 6.849 -0.587 1.00 0.00 H new ATOM 0 HB2 PRO A 11 0.986 6.612 -3.253 1.00 0.00 H new ATOM 0 HB3 PRO A 11 1.904 7.646 -2.176 1.00 0.00 H new ATOM 0 HG2 PRO A 11 2.934 5.470 -3.666 1.00 0.00 H new ATOM 0 HG3 PRO A 11 3.773 6.332 -2.392 1.00 0.00 H new ATOM 0 HD2 PRO A 11 2.330 3.688 -2.237 1.00 0.00 H new ATOM 0 HD3 PRO A 11 3.754 4.217 -1.362 1.00 0.00 H new ATOM 175 N HIS A 12 -1.542 5.974 -1.444 1.00 0.00 N ATOM 176 CA HIS A 12 -2.743 5.638 -0.638 1.00 0.00 C ATOM 177 C HIS A 12 -3.584 4.553 -1.221 1.00 0.00 C ATOM 178 O HIS A 12 -3.658 3.434 -0.665 1.00 0.00 O ATOM 179 CB HIS A 12 -3.565 6.868 -0.220 1.00 0.00 C ATOM 180 CG HIS A 12 -4.427 7.425 -1.312 1.00 0.00 C ATOM 181 ND1 HIS A 12 -4.121 8.541 -2.047 1.00 0.00 N ATOM 182 CD2 HIS A 12 -5.715 7.115 -1.624 1.00 0.00 C ATOM 183 CE1 HIS A 12 -5.143 8.838 -2.834 1.00 0.00 C ATOM 184 NE2 HIS A 12 -6.121 7.993 -2.593 1.00 0.00 N ATOM 0 H HIS A 12 -1.653 6.768 -2.074 1.00 0.00 H new ATOM 0 HA HIS A 12 -2.339 5.221 0.285 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -4.197 6.599 0.626 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -2.885 7.647 0.125 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -6.307 6.324 -1.188 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -5.169 9.642 -3.555 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -7.032 7.992 -3.052 1.00 0.00 H new ATOM 193 N MET A 13 -4.093 4.744 -2.439 1.00 0.00 N ATOM 194 CA MET A 13 -4.758 3.679 -3.180 1.00 0.00 C ATOM 195 C MET A 13 -3.809 2.478 -3.349 1.00 0.00 C ATOM 196 O MET A 13 -4.213 1.339 -3.022 1.00 0.00 O ATOM 197 CB MET A 13 -5.273 4.178 -4.524 1.00 0.00 C ATOM 198 CG MET A 13 -6.507 5.028 -4.348 1.00 0.00 C ATOM 199 SD MET A 13 -7.066 5.531 -6.015 1.00 0.00 S ATOM 200 CE MET A 13 -6.504 7.243 -6.025 1.00 0.00 C ATOM 0 H MET A 13 -4.055 5.635 -2.934 1.00 0.00 H new ATOM 0 HA MET A 13 -5.626 3.350 -2.608 1.00 0.00 H new ATOM 0 HB2 MET A 13 -4.496 4.757 -5.023 1.00 0.00 H new ATOM 0 HB3 MET A 13 -5.501 3.329 -5.168 1.00 0.00 H new ATOM 0 HG2 MET A 13 -7.288 4.469 -3.834 1.00 0.00 H new ATOM 0 HG3 MET A 13 -6.286 5.903 -3.737 1.00 0.00 H new ATOM 0 HE1 MET A 13 -6.765 7.706 -6.977 1.00 0.00 H new ATOM 0 HE2 MET A 13 -6.984 7.788 -5.212 1.00 0.00 H new ATOM 0 HE3 MET A 13 -5.423 7.272 -5.892 1.00 0.00 H new ATOM 210 N CYS A 14 -2.519 2.793 -3.106 1.00 0.00 N ATOM 211 CA CYS A 14 -1.477 1.794 -3.263 1.00 0.00 C ATOM 212 C CYS A 14 -1.298 0.948 -2.014 1.00 0.00 C ATOM 213 O CYS A 14 -1.533 -0.278 -2.068 1.00 0.00 O ATOM 214 CB CYS A 14 -0.169 2.464 -3.697 1.00 0.00 C ATOM 215 SG CYS A 14 -0.306 3.336 -5.283 1.00 0.00 S ATOM 0 H CYS A 14 -2.194 3.713 -2.808 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.785 1.104 -4.049 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.143 3.170 -2.927 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.612 1.707 -3.772 1.00 0.00 H new ATOM 220 N TRP A 15 -1.494 1.636 -0.858 1.00 0.00 N ATOM 221 CA TRP A 15 -1.808 0.966 0.379 1.00 0.00 C ATOM 222 C TRP A 15 -3.123 0.154 0.196 1.00 0.00 C ATOM 223 O TRP A 15 -3.151 -1.032 0.411 1.00 0.00 O ATOM 224 CB TRP A 15 -1.870 1.724 1.634 1.00 0.00 C ATOM 225 CG TRP A 15 -2.072 3.238 1.631 1.00 0.00 C ATOM 226 CD1 TRP A 15 -1.084 4.114 2.053 1.00 0.00 C ATOM 227 CD2 TRP A 15 -3.308 3.854 2.074 1.00 0.00 C ATOM 228 NE1 TRP A 15 -1.644 5.318 2.413 1.00 0.00 N ATOM 229 CE2 TRP A 15 -2.993 5.129 2.597 1.00 0.00 C ATOM 230 CE3 TRP A 15 -4.639 3.466 1.961 1.00 0.00 C ATOM 231 CZ2 TRP A 15 -3.976 6.054 2.931 1.00 0.00 C ATOM 232 CZ3 TRP A 15 -5.616 4.363 2.346 1.00 0.00 C ATOM 233 CH2 TRP A 15 -5.297 5.659 2.746 1.00 0.00 C ATOM 0 H TRP A 15 -1.435 2.652 -0.783 1.00 0.00 H new ATOM 0 HA TRP A 15 -0.919 0.356 0.539 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -2.679 1.295 2.226 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -0.943 1.527 2.172 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -0.029 3.885 2.093 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -1.144 6.200 2.524 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -4.901 2.489 1.582 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -3.726 7.032 3.315 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -6.650 4.053 2.337 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -6.091 6.371 2.916 1.00 0.00 H new ATOM 244 N LYS A 16 -4.179 0.888 -0.129 1.00 0.00 N ATOM 245 CA LYS A 16 -5.534 0.422 0.111 1.00 0.00 C ATOM 246 C LYS A 16 -5.772 -0.944 -0.562 1.00 0.00 C ATOM 247 O LYS A 16 -6.156 -1.886 0.162 1.00 0.00 O ATOM 248 CB LYS A 16 -6.569 1.410 -0.445 1.00 0.00 C ATOM 249 CG LYS A 16 -7.591 1.897 0.579 1.00 0.00 C ATOM 250 CD LYS A 16 -8.758 2.637 -0.051 1.00 0.00 C ATOM 251 CE LYS A 16 -9.080 3.935 0.569 1.00 0.00 C ATOM 252 NZ LYS A 16 -9.952 4.756 -0.282 1.00 0.00 N ATOM 0 H LYS A 16 -4.121 1.810 -0.560 1.00 0.00 H new ATOM 0 HA LYS A 16 -5.651 0.335 1.191 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -6.045 2.273 -0.856 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -7.099 0.936 -1.271 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -7.970 1.043 1.140 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -7.096 2.553 1.294 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -8.538 2.800 -1.106 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -9.641 2.000 -0.004 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -9.567 3.766 1.529 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -8.157 4.478 0.771 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -10.152 5.659 0.194 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -9.478 4.941 -1.189 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -10.844 4.251 -0.454 1.00 0.00 H new ATOM 266 N LYS A 17 -4.828 -1.205 -1.532 1.00 0.00 N ATOM 267 CA LYS A 17 -4.841 -2.486 -2.193 1.00 0.00 C ATOM 268 C LYS A 17 -3.725 -3.449 -1.970 1.00 0.00 C ATOM 269 O LYS A 17 -3.983 -4.694 -1.872 1.00 0.00 O ATOM 270 CB LYS A 17 -5.130 -2.340 -3.696 1.00 0.00 C ATOM 271 CG LYS A 17 -6.598 -2.543 -4.063 1.00 0.00 C ATOM 272 CD LYS A 17 -7.265 -1.277 -4.570 1.00 0.00 C ATOM 273 CE LYS A 17 -8.558 -1.486 -5.247 1.00 0.00 C ATOM 274 NZ LYS A 17 -9.353 -0.252 -5.313 1.00 0.00 N ATOM 0 H LYS A 17 -4.100 -0.558 -1.835 1.00 0.00 H new ATOM 0 HA LYS A 17 -5.660 -2.971 -1.662 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -4.817 -1.348 -4.022 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -4.525 -3.061 -4.245 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -6.672 -3.317 -4.827 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -7.138 -2.906 -3.189 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -7.417 -0.601 -3.728 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -6.586 -0.777 -5.261 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -8.382 -1.858 -6.256 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -9.124 -2.253 -4.718 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -10.253 -0.445 -5.797 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -9.544 0.090 -4.350 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -8.825 0.473 -5.840 1.00 0.00 H new ATOM 288 N CYS A 18 -2.573 -3.026 -1.466 1.00 0.00 N ATOM 289 CA CYS A 18 -1.676 -3.780 -0.601 1.00 0.00 C ATOM 290 C CYS A 18 -2.511 -4.499 0.501 1.00 0.00 C ATOM 291 O CYS A 18 -2.071 -5.517 1.025 1.00 0.00 O ATOM 292 CB CYS A 18 -0.783 -2.760 0.174 1.00 0.00 C ATOM 293 SG CYS A 18 0.626 -3.490 1.025 1.00 0.00 S ATOM 0 H CYS A 18 -2.219 -2.090 -1.663 1.00 0.00 H new ATOM 0 HA CYS A 18 -1.102 -4.483 -1.205 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.418 -2.010 -0.528 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.401 -2.238 0.905 1.00 0.00 H new ATOM 298 N GLY A 19 -3.287 -3.624 1.167 1.00 0.00 N ATOM 299 CA GLY A 19 -3.958 -4.008 2.397 1.00 0.00 C ATOM 300 C GLY A 19 -4.203 -2.782 3.276 1.00 0.00 C ATOM 301 O GLY A 19 -4.006 -2.792 4.485 1.00 0.00 O ATOM 0 H GLY A 19 -3.456 -2.663 0.870 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.907 -4.492 2.165 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.352 -4.735 2.937 1.00 0.00 H new ATOM 305 N LYS A 20 -4.385 -1.664 2.578 1.00 0.00 N ATOM 306 CA LYS A 20 -4.595 -0.367 3.202 1.00 0.00 C ATOM 307 C LYS A 20 -3.675 -0.033 4.337 1.00 0.00 C ATOM 308 O LYS A 20 -4.084 0.319 5.457 1.00 0.00 O ATOM 309 CB LYS A 20 -6.081 -0.207 3.523 1.00 0.00 C ATOM 310 CG LYS A 20 -6.597 1.216 3.572 1.00 0.00 C ATOM 311 CD LYS A 20 -6.270 1.954 4.857 1.00 0.00 C ATOM 312 CE LYS A 20 -7.055 3.181 5.081 1.00 0.00 C ATOM 313 NZ LYS A 20 -6.237 4.268 5.636 1.00 0.00 N ATOM 0 H LYS A 20 -4.390 -1.636 1.558 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.307 0.394 2.476 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -6.655 -0.756 2.777 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -6.278 -0.678 4.486 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -6.180 1.771 2.732 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -7.679 1.203 3.439 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -6.429 1.279 5.698 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -5.211 2.213 4.852 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -7.496 3.505 4.139 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -7.879 2.964 5.761 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -6.858 5.013 6.012 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -5.639 3.896 6.402 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -5.634 4.665 4.888 1.00 0.00 H new ATOM 327 N LYS A 21 -2.376 0.185 4.036 1.00 0.00 N ATOM 328 CA LYS A 21 -1.547 1.187 4.692 1.00 0.00 C ATOM 329 C LYS A 21 -0.886 0.628 5.949 1.00 0.00 C ATOM 330 O LYS A 21 -0.612 -0.583 6.049 1.00 0.00 O ATOM 331 CB LYS A 21 -2.227 2.511 4.923 1.00 0.00 C ATOM 332 CG LYS A 21 -2.944 2.750 6.246 1.00 0.00 C ATOM 333 CD LYS A 21 -3.016 4.216 6.639 1.00 0.00 C ATOM 334 CE LYS A 21 -1.733 4.938 6.610 1.00 0.00 C ATOM 335 NZ LYS A 21 -1.792 6.134 5.758 1.00 0.00 N ATOM 0 H LYS A 21 -1.879 -0.344 3.319 1.00 0.00 H new ATOM 0 HA LYS A 21 -0.755 1.423 3.982 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -1.475 3.292 4.810 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -2.955 2.652 4.124 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -3.956 2.350 6.180 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -2.433 2.196 7.033 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -3.713 4.721 5.971 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -3.431 4.286 7.644 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -1.458 5.229 7.624 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -0.951 4.272 6.246 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -0.826 6.457 5.545 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -2.283 5.904 4.871 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -2.308 6.889 6.254 1.00 0.00 H new HETATM 349 N NH2 A 22 -0.236 1.544 6.678 1.00 0.00 N TER 352 NH2 A 22