USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 233 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 6 THR OG1 : rot 118:sc= 0.732 USER MOD Set 1.2: A 15 GLN : amide:sc= 0.343 K(o=1.1,f=-0.38) USER MOD Single : A 0 GLY N :NH3+ -170:sc= -0.0169 (180deg=-0.158) USER MOD Single : A 1 HIS : no HD1:sc= -0.0288 X(o=-0.029,f=0) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -3.38! C(o=-3.4!,f=-7.5!) USER MOD Single : A 17 LYS NZ :NH3+ -142:sc= -0.0632 (180deg=-1.41!) USER MOD Single : A 22 LYS NZ :NH3+ 165:sc= -0.155 (180deg=-0.629) USER MOD Single : A 28 THR OG1 : rot 180:sc= -0.0105 USER MOD Single : A 30 LYS NZ :NH3+ -165:sc= 2.45 (180deg=2.16) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 0 -18.371 9.992 6.603 1.00 0.00 N ATOM 2 CA GLY A 0 -19.387 8.988 6.858 1.00 0.00 C ATOM 3 C GLY A 0 -19.016 7.631 6.292 1.00 0.00 C ATOM 4 O GLY A 0 -19.401 6.596 6.836 1.00 0.00 O ATOM 0 H1 GLY A 0 -18.587 10.851 7.149 1.00 0.00 H new ATOM 0 H2 GLY A 0 -17.441 9.625 6.888 1.00 0.00 H new ATOM 0 H3 GLY A 0 -18.356 10.221 5.589 1.00 0.00 H new ATOM 0 HA2 GLY A 0 -19.544 8.899 7.933 1.00 0.00 H new ATOM 0 HA3 GLY A 0 -20.332 9.313 6.424 1.00 0.00 H new ATOM 8 N HIS A 1 -18.267 7.635 5.193 1.00 0.00 N ATOM 9 CA HIS A 1 -17.845 6.395 4.552 1.00 0.00 C ATOM 10 C HIS A 1 -16.324 6.317 4.466 1.00 0.00 C ATOM 11 O HIS A 1 -15.650 7.334 4.300 1.00 0.00 O ATOM 12 CB HIS A 1 -18.452 6.287 3.153 1.00 0.00 C ATOM 13 CG HIS A 1 -17.624 6.939 2.089 1.00 0.00 C ATOM 14 ND1 HIS A 1 -17.028 6.236 1.063 1.00 0.00 N ATOM 15 CD2 HIS A 1 -17.294 8.237 1.894 1.00 0.00 C ATOM 16 CE1 HIS A 1 -16.366 7.073 0.284 1.00 0.00 C ATOM 17 NE2 HIS A 1 -16.512 8.293 0.766 1.00 0.00 N ATOM 0 H HIS A 1 -17.940 8.482 4.729 1.00 0.00 H new ATOM 0 HA HIS A 1 -18.200 5.563 5.160 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -18.585 5.234 2.904 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -19.443 6.741 3.160 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -17.590 9.073 2.510 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -15.802 6.805 -0.597 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -16.109 9.140 0.366 1.00 0.00 H new ATOM 25 N MET A 2 -15.791 5.105 4.583 1.00 0.00 N ATOM 26 CA MET A 2 -14.348 4.897 4.518 1.00 0.00 C ATOM 27 C MET A 2 -14.025 3.484 4.045 1.00 0.00 C ATOM 28 O MET A 2 -14.875 2.594 4.087 1.00 0.00 O ATOM 29 CB MET A 2 -13.714 5.147 5.888 1.00 0.00 C ATOM 30 CG MET A 2 -12.292 4.622 6.004 1.00 0.00 C ATOM 31 SD MET A 2 -11.575 4.913 7.632 1.00 0.00 S ATOM 32 CE MET A 2 -12.274 3.548 8.558 1.00 0.00 C ATOM 0 H MET A 2 -16.335 4.254 4.723 1.00 0.00 H new ATOM 0 HA MET A 2 -13.934 5.605 3.800 1.00 0.00 H new ATOM 0 HB2 MET A 2 -13.715 6.218 6.090 1.00 0.00 H new ATOM 0 HB3 MET A 2 -14.330 4.678 6.655 1.00 0.00 H new ATOM 0 HG2 MET A 2 -12.286 3.552 5.794 1.00 0.00 H new ATOM 0 HG3 MET A 2 -11.670 5.099 5.247 1.00 0.00 H new ATOM 0 HE1 MET A 2 -11.923 3.590 9.589 1.00 0.00 H new ATOM 0 HE2 MET A 2 -13.362 3.617 8.542 1.00 0.00 H new ATOM 0 HE3 MET A 2 -11.963 2.606 8.107 1.00 0.00 H new ATOM 42 N VAL A 3 -12.790 3.283 3.594 1.00 0.00 N ATOM 43 CA VAL A 3 -12.353 1.978 3.113 1.00 0.00 C ATOM 44 C VAL A 3 -11.666 1.186 4.220 1.00 0.00 C ATOM 45 O VAL A 3 -10.924 1.745 5.027 1.00 0.00 O ATOM 46 CB VAL A 3 -11.389 2.113 1.919 1.00 0.00 C ATOM 47 CG1 VAL A 3 -10.268 3.088 2.246 1.00 0.00 C ATOM 48 CG2 VAL A 3 -10.829 0.753 1.531 1.00 0.00 C ATOM 0 H VAL A 3 -12.074 4.009 3.552 1.00 0.00 H new ATOM 0 HA VAL A 3 -13.247 1.445 2.790 1.00 0.00 H new ATOM 0 HB VAL A 3 -11.944 2.508 1.068 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -9.597 3.171 1.391 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -10.691 4.067 2.471 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -9.711 2.726 3.110 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -10.150 0.867 0.686 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -10.288 0.328 2.376 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -11.647 0.089 1.252 1.00 0.00 H new ATOM 58 N ILE A 4 -11.919 -0.118 4.251 1.00 0.00 N ATOM 59 CA ILE A 4 -11.323 -0.987 5.258 1.00 0.00 C ATOM 60 C ILE A 4 -10.434 -2.045 4.614 1.00 0.00 C ATOM 61 O ILE A 4 -10.641 -2.428 3.462 1.00 0.00 O ATOM 62 CB ILE A 4 -12.402 -1.686 6.107 1.00 0.00 C ATOM 63 CG1 ILE A 4 -11.840 -2.051 7.483 1.00 0.00 C ATOM 64 CG2 ILE A 4 -12.917 -2.926 5.393 1.00 0.00 C ATOM 65 CD1 ILE A 4 -12.747 -2.958 8.284 1.00 0.00 C ATOM 0 H ILE A 4 -12.532 -0.596 3.591 1.00 0.00 H new ATOM 0 HA ILE A 4 -10.717 -0.352 5.905 1.00 0.00 H new ATOM 0 HB ILE A 4 -13.237 -0.999 6.246 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -10.874 -2.539 7.354 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -11.663 -1.136 8.049 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -13.679 -3.409 6.006 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -13.350 -2.640 4.434 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -12.092 -3.619 5.227 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -12.286 -3.175 9.247 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -13.706 -2.465 8.444 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -12.904 -3.889 7.739 1.00 0.00 H new ATOM 77 N GLY A 5 -9.445 -2.517 5.365 1.00 0.00 N ATOM 78 CA GLY A 5 -8.540 -3.529 4.852 1.00 0.00 C ATOM 79 C GLY A 5 -7.103 -3.049 4.799 1.00 0.00 C ATOM 80 O GLY A 5 -6.188 -3.829 4.534 1.00 0.00 O ATOM 0 H GLY A 5 -9.254 -2.217 6.321 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -8.600 -4.418 5.480 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -8.859 -3.824 3.852 1.00 0.00 H new ATOM 84 N THR A 6 -6.902 -1.758 5.050 1.00 0.00 N ATOM 85 CA THR A 6 -5.567 -1.174 5.027 1.00 0.00 C ATOM 86 C THR A 6 -4.556 -2.087 5.711 1.00 0.00 C ATOM 87 O THR A 6 -4.821 -2.630 6.782 1.00 0.00 O ATOM 88 CB THR A 6 -5.545 0.204 5.715 1.00 0.00 C ATOM 89 OG1 THR A 6 -6.084 0.100 7.038 1.00 0.00 O ATOM 90 CG2 THR A 6 -6.345 1.221 4.915 1.00 0.00 C ATOM 0 H THR A 6 -7.647 -1.098 5.271 1.00 0.00 H new ATOM 0 HA THR A 6 -5.293 -1.053 3.979 1.00 0.00 H new ATOM 0 HB THR A 6 -4.510 0.541 5.770 1.00 0.00 H new ATOM 0 HG1 THR A 6 -5.395 0.342 7.692 1.00 0.00 H new ATOM 0 HG21 THR A 6 -6.315 2.186 5.420 1.00 0.00 H new ATOM 0 HG22 THR A 6 -5.915 1.320 3.918 1.00 0.00 H new ATOM 0 HG23 THR A 6 -7.379 0.887 4.832 1.00 0.00 H new ATOM 98 N TRP A 7 -3.396 -2.250 5.084 1.00 0.00 N ATOM 99 CA TRP A 7 -2.343 -3.097 5.633 1.00 0.00 C ATOM 100 C TRP A 7 -1.242 -2.255 6.268 1.00 0.00 C ATOM 101 O TRP A 7 -0.867 -1.208 5.741 1.00 0.00 O ATOM 102 CB TRP A 7 -1.755 -3.989 4.539 1.00 0.00 C ATOM 103 CG TRP A 7 -1.553 -3.276 3.236 1.00 0.00 C ATOM 104 CD1 TRP A 7 -2.523 -2.860 2.370 1.00 0.00 C ATOM 105 CD2 TRP A 7 -0.301 -2.895 2.653 1.00 0.00 C ATOM 106 NE1 TRP A 7 -1.951 -2.245 1.283 1.00 0.00 N ATOM 107 CE2 TRP A 7 -0.589 -2.253 1.433 1.00 0.00 C ATOM 108 CE3 TRP A 7 1.033 -3.033 3.042 1.00 0.00 C ATOM 109 CZ2 TRP A 7 0.409 -1.752 0.602 1.00 0.00 C ATOM 110 CZ3 TRP A 7 2.024 -2.536 2.217 1.00 0.00 C ATOM 111 CH2 TRP A 7 1.707 -1.901 1.008 1.00 0.00 C ATOM 0 H TRP A 7 -3.161 -1.807 4.196 1.00 0.00 H new ATOM 0 HA TRP A 7 -2.784 -3.726 6.406 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -0.799 -4.387 4.879 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -2.416 -4.841 4.380 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -3.584 -2.995 2.518 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -2.458 -1.847 0.492 1.00 0.00 H new ATOM 0 HE3 TRP A 7 1.286 -3.520 3.972 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 0.167 -1.263 -0.330 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 3.059 -2.638 2.508 1.00 0.00 H new ATOM 0 HH2 TRP A 7 2.503 -1.522 0.385 1.00 0.00 H new ATOM 122 N ASP A 8 -0.727 -2.719 7.401 1.00 0.00 N ATOM 123 CA ASP A 8 0.334 -2.008 8.106 1.00 0.00 C ATOM 124 C ASP A 8 1.698 -2.606 7.780 1.00 0.00 C ATOM 125 O ASP A 8 1.875 -3.824 7.796 1.00 0.00 O ATOM 126 CB ASP A 8 0.091 -2.054 9.616 1.00 0.00 C ATOM 127 CG ASP A 8 -1.362 -1.809 9.976 1.00 0.00 C ATOM 128 OD1 ASP A 8 -2.239 -2.478 9.392 1.00 0.00 O ATOM 129 OD2 ASP A 8 -1.620 -0.948 10.843 1.00 0.00 O ATOM 0 H ASP A 8 -1.027 -3.584 7.851 1.00 0.00 H new ATOM 0 HA ASP A 8 0.324 -0.969 7.775 1.00 0.00 H new ATOM 0 HB2 ASP A 8 0.399 -3.026 10.001 1.00 0.00 H new ATOM 0 HB3 ASP A 8 0.715 -1.305 10.105 1.00 0.00 H new ATOM 134 N CYS A 9 2.662 -1.740 7.481 1.00 0.00 N ATOM 135 CA CYS A 9 4.011 -2.181 7.149 1.00 0.00 C ATOM 136 C CYS A 9 4.631 -2.957 8.308 1.00 0.00 C ATOM 137 O CYS A 9 4.071 -3.008 9.403 1.00 0.00 O ATOM 138 CB CYS A 9 4.890 -0.979 6.797 1.00 0.00 C ATOM 139 SG CYS A 9 6.275 -1.374 5.680 1.00 0.00 S ATOM 0 H CYS A 9 2.533 -0.728 7.462 1.00 0.00 H new ATOM 0 HA CYS A 9 3.948 -2.843 6.285 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.270 -0.212 6.333 1.00 0.00 H new ATOM 0 HB3 CYS A 9 5.289 -0.552 7.717 1.00 0.00 H new ATOM 144 N ASP A 10 5.788 -3.558 8.058 1.00 0.00 N ATOM 145 CA ASP A 10 6.485 -4.331 9.079 1.00 0.00 C ATOM 146 C ASP A 10 7.955 -3.928 9.157 1.00 0.00 C ATOM 147 O ASP A 10 8.751 -4.570 9.842 1.00 0.00 O ATOM 148 CB ASP A 10 6.368 -5.827 8.787 1.00 0.00 C ATOM 149 CG ASP A 10 4.964 -6.230 8.382 1.00 0.00 C ATOM 150 OD1 ASP A 10 4.002 -5.746 9.015 1.00 0.00 O ATOM 151 OD2 ASP A 10 4.826 -7.029 7.432 1.00 0.00 O ATOM 0 H ASP A 10 6.264 -3.525 7.156 1.00 0.00 H new ATOM 0 HA ASP A 10 6.017 -4.120 10.041 1.00 0.00 H new ATOM 0 HB2 ASP A 10 7.063 -6.094 7.991 1.00 0.00 H new ATOM 0 HB3 ASP A 10 6.664 -6.391 9.672 1.00 0.00 H new ATOM 156 N THR A 11 8.309 -2.860 8.449 1.00 0.00 N ATOM 157 CA THR A 11 9.682 -2.373 8.435 1.00 0.00 C ATOM 158 C THR A 11 9.741 -0.886 8.763 1.00 0.00 C ATOM 159 O THR A 11 10.381 -0.479 9.734 1.00 0.00 O ATOM 160 CB THR A 11 10.350 -2.613 7.067 1.00 0.00 C ATOM 161 OG1 THR A 11 10.627 -4.007 6.894 1.00 0.00 O ATOM 162 CG2 THR A 11 11.639 -1.815 6.947 1.00 0.00 C ATOM 0 H THR A 11 7.663 -2.316 7.877 1.00 0.00 H new ATOM 0 HA THR A 11 10.223 -2.932 9.198 1.00 0.00 H new ATOM 0 HB THR A 11 9.663 -2.281 6.289 1.00 0.00 H new ATOM 0 HG1 THR A 11 11.050 -4.151 6.022 1.00 0.00 H new ATOM 0 HG21 THR A 11 12.092 -2.001 5.973 1.00 0.00 H new ATOM 0 HG22 THR A 11 11.420 -0.752 7.049 1.00 0.00 H new ATOM 0 HG23 THR A 11 12.330 -2.120 7.733 1.00 0.00 H new ATOM 170 N CYS A 12 9.071 -0.078 7.948 1.00 0.00 N ATOM 171 CA CYS A 12 9.047 1.365 8.153 1.00 0.00 C ATOM 172 C CYS A 12 7.916 1.763 9.097 1.00 0.00 C ATOM 173 O CYS A 12 7.914 2.862 9.653 1.00 0.00 O ATOM 174 CB CYS A 12 8.885 2.088 6.813 1.00 0.00 C ATOM 175 SG CYS A 12 7.153 2.390 6.336 1.00 0.00 S ATOM 0 H CYS A 12 8.538 -0.398 7.140 1.00 0.00 H new ATOM 0 HA CYS A 12 9.994 1.658 8.606 1.00 0.00 H new ATOM 0 HB2 CYS A 12 9.409 3.043 6.862 1.00 0.00 H new ATOM 0 HB3 CYS A 12 9.368 1.499 6.034 1.00 0.00 H new ATOM 180 N LEU A 13 6.956 0.861 9.274 1.00 0.00 N ATOM 181 CA LEU A 13 5.820 1.116 10.152 1.00 0.00 C ATOM 182 C LEU A 13 4.905 2.185 9.562 1.00 0.00 C ATOM 183 O LEU A 13 4.898 3.330 10.015 1.00 0.00 O ATOM 184 CB LEU A 13 6.306 1.552 11.535 1.00 0.00 C ATOM 185 CG LEU A 13 7.550 0.838 12.065 1.00 0.00 C ATOM 186 CD1 LEU A 13 7.713 1.086 13.556 1.00 0.00 C ATOM 187 CD2 LEU A 13 7.473 -0.654 11.776 1.00 0.00 C ATOM 0 H LEU A 13 6.942 -0.053 8.821 1.00 0.00 H new ATOM 0 HA LEU A 13 5.253 0.190 10.248 1.00 0.00 H new ATOM 0 HB2 LEU A 13 6.511 2.622 11.505 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.495 1.402 12.247 1.00 0.00 H new ATOM 0 HG LEU A 13 8.423 1.242 11.553 1.00 0.00 H new ATOM 0 HD11 LEU A 13 8.603 0.570 13.915 1.00 0.00 H new ATOM 0 HD12 LEU A 13 7.815 2.156 13.738 1.00 0.00 H new ATOM 0 HD13 LEU A 13 6.837 0.710 14.085 1.00 0.00 H new ATOM 0 HD21 LEU A 13 8.367 -1.146 12.160 1.00 0.00 H new ATOM 0 HD22 LEU A 13 6.591 -1.073 12.261 1.00 0.00 H new ATOM 0 HD23 LEU A 13 7.406 -0.813 10.700 1.00 0.00 H new ATOM 199 N VAL A 14 4.133 1.803 8.550 1.00 0.00 N ATOM 200 CA VAL A 14 3.211 2.727 7.900 1.00 0.00 C ATOM 201 C VAL A 14 2.012 1.989 7.316 1.00 0.00 C ATOM 202 O VAL A 14 2.168 0.982 6.626 1.00 0.00 O ATOM 203 CB VAL A 14 3.909 3.519 6.778 1.00 0.00 C ATOM 204 CG1 VAL A 14 2.903 4.372 6.021 1.00 0.00 C ATOM 205 CG2 VAL A 14 5.027 4.379 7.349 1.00 0.00 C ATOM 0 H VAL A 14 4.128 0.860 8.162 1.00 0.00 H new ATOM 0 HA VAL A 14 2.867 3.422 8.666 1.00 0.00 H new ATOM 0 HB VAL A 14 4.349 2.810 6.076 1.00 0.00 H new ATOM 0 HG11 VAL A 14 3.414 4.924 5.233 1.00 0.00 H new ATOM 0 HG12 VAL A 14 2.141 3.730 5.579 1.00 0.00 H new ATOM 0 HG13 VAL A 14 2.431 5.074 6.708 1.00 0.00 H new ATOM 0 HG21 VAL A 14 5.509 4.931 6.543 1.00 0.00 H new ATOM 0 HG22 VAL A 14 4.613 5.081 8.073 1.00 0.00 H new ATOM 0 HG23 VAL A 14 5.761 3.741 7.841 1.00 0.00 H new ATOM 215 N GLN A 15 0.817 2.496 7.598 1.00 0.00 N ATOM 216 CA GLN A 15 -0.409 1.885 7.100 1.00 0.00 C ATOM 217 C GLN A 15 -0.697 2.327 5.669 1.00 0.00 C ATOM 218 O GLN A 15 -0.341 3.435 5.268 1.00 0.00 O ATOM 219 CB GLN A 15 -1.588 2.245 8.005 1.00 0.00 C ATOM 220 CG GLN A 15 -1.739 1.323 9.205 1.00 0.00 C ATOM 221 CD GLN A 15 -3.167 1.248 9.708 1.00 0.00 C ATOM 222 OE1 GLN A 15 -4.060 0.769 9.008 1.00 0.00 O ATOM 223 NE2 GLN A 15 -3.390 1.723 10.928 1.00 0.00 N ATOM 0 H GLN A 15 0.672 3.329 8.169 1.00 0.00 H new ATOM 0 HA GLN A 15 -0.273 0.804 7.106 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -1.465 3.269 8.358 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -2.507 2.218 7.419 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -1.400 0.323 8.935 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -1.092 1.672 10.010 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -2.620 2.111 11.473 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -4.331 1.700 11.320 1.00 0.00 H new ATOM 232 N ASN A 16 -1.344 1.455 4.903 1.00 0.00 N ATOM 233 CA ASN A 16 -1.679 1.756 3.517 1.00 0.00 C ATOM 234 C ASN A 16 -2.993 1.090 3.117 1.00 0.00 C ATOM 235 O ASN A 16 -3.437 0.136 3.756 1.00 0.00 O ATOM 236 CB ASN A 16 -0.556 1.292 2.587 1.00 0.00 C ATOM 237 CG ASN A 16 0.804 1.337 3.255 1.00 0.00 C ATOM 238 OD1 ASN A 16 1.660 2.145 2.893 1.00 0.00 O ATOM 239 ND2 ASN A 16 1.010 0.466 4.237 1.00 0.00 N ATOM 0 H ASN A 16 -1.647 0.534 5.219 1.00 0.00 H new ATOM 0 HA ASN A 16 -1.797 2.836 3.424 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -0.761 0.274 2.254 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.542 1.921 1.697 1.00 0.00 H new ATOM 0 HD21 ASN A 16 1.906 0.449 4.724 1.00 0.00 H new ATOM 0 HD22 ASN A 16 0.272 -0.186 4.504 1.00 0.00 H new ATOM 246 N LYS A 17 -3.609 1.600 2.056 1.00 0.00 N ATOM 247 CA LYS A 17 -4.870 1.055 1.569 1.00 0.00 C ATOM 248 C LYS A 17 -4.641 -0.232 0.783 1.00 0.00 C ATOM 249 O LYS A 17 -3.603 -0.424 0.150 1.00 0.00 O ATOM 250 CB LYS A 17 -5.586 2.082 0.688 1.00 0.00 C ATOM 251 CG LYS A 17 -5.008 2.191 -0.712 1.00 0.00 C ATOM 252 CD LYS A 17 -5.905 3.010 -1.624 1.00 0.00 C ATOM 253 CE LYS A 17 -5.654 4.500 -1.463 1.00 0.00 C ATOM 254 NZ LYS A 17 -6.398 5.066 -0.303 1.00 0.00 N ATOM 0 H LYS A 17 -3.255 2.390 1.517 1.00 0.00 H new ATOM 0 HA LYS A 17 -5.495 0.826 2.432 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -6.640 1.815 0.617 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -5.536 3.059 1.169 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -4.020 2.650 -0.664 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -4.876 1.193 -1.131 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -5.732 2.721 -2.661 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -6.949 2.790 -1.402 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -4.587 4.676 -1.331 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -5.952 5.019 -2.374 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -6.749 6.014 -0.545 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -7.201 4.448 -0.071 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -5.763 5.131 0.518 1.00 0.00 H new ATOM 268 N PRO A 18 -5.631 -1.135 0.824 1.00 0.00 N ATOM 269 CA PRO A 18 -5.560 -2.419 0.120 1.00 0.00 C ATOM 270 C PRO A 18 -5.639 -2.255 -1.393 1.00 0.00 C ATOM 271 O PRO A 18 -5.413 -3.205 -2.142 1.00 0.00 O ATOM 272 CB PRO A 18 -6.784 -3.177 0.641 1.00 0.00 C ATOM 273 CG PRO A 18 -7.740 -2.114 1.058 1.00 0.00 C ATOM 274 CD PRO A 18 -6.896 -0.974 1.560 1.00 0.00 C ATOM 0 HA PRO A 18 -4.615 -2.932 0.301 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -7.213 -3.814 -0.132 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -6.522 -3.824 1.478 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -8.364 -1.799 0.221 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -8.411 -2.476 1.837 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -7.360 -0.010 1.354 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -6.744 -1.031 2.638 1.00 0.00 H new ATOM 282 N GLU A 19 -5.962 -1.044 -1.837 1.00 0.00 N ATOM 283 CA GLU A 19 -6.071 -0.758 -3.263 1.00 0.00 C ATOM 284 C GLU A 19 -4.717 -0.359 -3.843 1.00 0.00 C ATOM 285 O GLU A 19 -4.571 -0.201 -5.055 1.00 0.00 O ATOM 286 CB GLU A 19 -7.091 0.357 -3.505 1.00 0.00 C ATOM 287 CG GLU A 19 -6.852 1.131 -4.791 1.00 0.00 C ATOM 288 CD GLU A 19 -6.920 0.249 -6.023 1.00 0.00 C ATOM 289 OE1 GLU A 19 -7.429 -0.887 -5.914 1.00 0.00 O ATOM 290 OE2 GLU A 19 -6.464 0.694 -7.096 1.00 0.00 O ATOM 0 H GLU A 19 -6.153 -0.246 -1.231 1.00 0.00 H new ATOM 0 HA GLU A 19 -6.408 -1.665 -3.765 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -8.091 -0.076 -3.532 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -7.066 1.050 -2.664 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -7.594 1.925 -4.876 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -5.874 1.611 -4.746 1.00 0.00 H new ATOM 297 N ALA A 20 -3.730 -0.198 -2.968 1.00 0.00 N ATOM 298 CA ALA A 20 -2.387 0.180 -3.392 1.00 0.00 C ATOM 299 C ALA A 20 -1.564 -1.046 -3.770 1.00 0.00 C ATOM 300 O ALA A 20 -1.973 -2.180 -3.518 1.00 0.00 O ATOM 301 CB ALA A 20 -1.689 0.968 -2.293 1.00 0.00 C ATOM 0 H ALA A 20 -3.835 -0.323 -1.961 1.00 0.00 H new ATOM 0 HA ALA A 20 -2.477 0.811 -4.276 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -0.687 1.244 -2.623 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -2.260 1.870 -2.073 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -1.619 0.355 -1.394 1.00 0.00 H new ATOM 307 N ILE A 21 -0.406 -0.812 -4.376 1.00 0.00 N ATOM 308 CA ILE A 21 0.474 -1.899 -4.787 1.00 0.00 C ATOM 309 C ILE A 21 1.707 -1.977 -3.894 1.00 0.00 C ATOM 310 O ILE A 21 2.383 -3.004 -3.838 1.00 0.00 O ATOM 311 CB ILE A 21 0.925 -1.735 -6.252 1.00 0.00 C ATOM 312 CG1 ILE A 21 -0.291 -1.571 -7.167 1.00 0.00 C ATOM 313 CG2 ILE A 21 1.764 -2.928 -6.684 1.00 0.00 C ATOM 314 CD1 ILE A 21 -1.074 -0.302 -6.909 1.00 0.00 C ATOM 0 H ILE A 21 -0.055 0.121 -4.594 1.00 0.00 H new ATOM 0 HA ILE A 21 -0.099 -2.821 -4.692 1.00 0.00 H new ATOM 0 HB ILE A 21 1.538 -0.837 -6.330 1.00 0.00 H new ATOM 0 HG12 ILE A 21 0.042 -1.578 -8.205 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -0.951 -2.429 -7.038 1.00 0.00 H new ATOM 0 HG21 ILE A 21 2.075 -2.798 -7.721 1.00 0.00 H new ATOM 0 HG22 ILE A 21 2.646 -3.003 -6.047 1.00 0.00 H new ATOM 0 HG23 ILE A 21 1.173 -3.840 -6.594 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -1.921 -0.252 -7.593 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -1.437 -0.301 -5.881 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -0.429 0.562 -7.067 1.00 0.00 H new ATOM 326 N LYS A 22 1.993 -0.885 -3.194 1.00 0.00 N ATOM 327 CA LYS A 22 3.144 -0.829 -2.299 1.00 0.00 C ATOM 328 C LYS A 22 2.942 0.229 -1.219 1.00 0.00 C ATOM 329 O LYS A 22 2.025 1.046 -1.300 1.00 0.00 O ATOM 330 CB LYS A 22 4.418 -0.528 -3.091 1.00 0.00 C ATOM 331 CG LYS A 22 4.231 0.530 -4.165 1.00 0.00 C ATOM 332 CD LYS A 22 5.469 0.666 -5.034 1.00 0.00 C ATOM 333 CE LYS A 22 5.645 -0.536 -5.948 1.00 0.00 C ATOM 334 NZ LYS A 22 4.462 -0.739 -6.830 1.00 0.00 N ATOM 0 H LYS A 22 1.444 -0.026 -3.229 1.00 0.00 H new ATOM 0 HA LYS A 22 3.245 -1.801 -1.816 1.00 0.00 H new ATOM 0 HB2 LYS A 22 5.196 -0.200 -2.401 1.00 0.00 H new ATOM 0 HB3 LYS A 22 4.772 -1.448 -3.557 1.00 0.00 H new ATOM 0 HG2 LYS A 22 3.375 0.270 -4.788 1.00 0.00 H new ATOM 0 HG3 LYS A 22 4.006 1.489 -3.698 1.00 0.00 H new ATOM 0 HD2 LYS A 22 5.395 1.573 -5.634 1.00 0.00 H new ATOM 0 HD3 LYS A 22 6.349 0.774 -4.400 1.00 0.00 H new ATOM 0 HE2 LYS A 22 6.536 -0.399 -6.561 1.00 0.00 H new ATOM 0 HE3 LYS A 22 5.807 -1.430 -5.346 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 4.711 -1.392 -7.600 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 3.680 -1.141 -6.275 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 4.168 0.174 -7.232 1.00 0.00 H new ATOM 348 N CYS A 23 3.805 0.209 -0.208 1.00 0.00 N ATOM 349 CA CYS A 23 3.722 1.167 0.887 1.00 0.00 C ATOM 350 C CYS A 23 3.692 2.597 0.358 1.00 0.00 C ATOM 351 O CYS A 23 4.047 2.853 -0.792 1.00 0.00 O ATOM 352 CB CYS A 23 4.906 0.988 1.839 1.00 0.00 C ATOM 353 SG CYS A 23 4.548 1.441 3.567 1.00 0.00 S ATOM 0 H CYS A 23 4.570 -0.461 -0.125 1.00 0.00 H new ATOM 0 HA CYS A 23 2.796 0.981 1.430 1.00 0.00 H new ATOM 0 HB2 CYS A 23 5.230 -0.052 1.807 1.00 0.00 H new ATOM 0 HB3 CYS A 23 5.740 1.592 1.482 1.00 0.00 H new ATOM 358 N VAL A 24 3.264 3.527 1.206 1.00 0.00 N ATOM 359 CA VAL A 24 3.188 4.932 0.826 1.00 0.00 C ATOM 360 C VAL A 24 4.211 5.765 1.591 1.00 0.00 C ATOM 361 O VAL A 24 4.064 6.979 1.724 1.00 0.00 O ATOM 362 CB VAL A 24 1.782 5.508 1.079 1.00 0.00 C ATOM 363 CG1 VAL A 24 1.480 5.544 2.569 1.00 0.00 C ATOM 364 CG2 VAL A 24 1.656 6.895 0.468 1.00 0.00 C ATOM 0 H VAL A 24 2.964 3.332 2.161 1.00 0.00 H new ATOM 0 HA VAL A 24 3.407 4.982 -0.241 1.00 0.00 H new ATOM 0 HB VAL A 24 1.051 4.857 0.600 1.00 0.00 H new ATOM 0 HG11 VAL A 24 0.483 5.954 2.728 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.526 4.533 2.974 1.00 0.00 H new ATOM 0 HG13 VAL A 24 2.215 6.171 3.074 1.00 0.00 H new ATOM 0 HG21 VAL A 24 0.656 7.286 0.657 1.00 0.00 H new ATOM 0 HG22 VAL A 24 2.396 7.558 0.916 1.00 0.00 H new ATOM 0 HG23 VAL A 24 1.826 6.836 -0.607 1.00 0.00 H new ATOM 374 N ALA A 25 5.249 5.103 2.092 1.00 0.00 N ATOM 375 CA ALA A 25 6.298 5.782 2.841 1.00 0.00 C ATOM 376 C ALA A 25 7.673 5.216 2.499 1.00 0.00 C ATOM 377 O ALA A 25 8.625 5.964 2.275 1.00 0.00 O ATOM 378 CB ALA A 25 6.037 5.670 4.336 1.00 0.00 C ATOM 0 H ALA A 25 5.385 4.097 1.992 1.00 0.00 H new ATOM 0 HA ALA A 25 6.287 6.835 2.559 1.00 0.00 H new ATOM 0 HB1 ALA A 25 6.829 6.182 4.883 1.00 0.00 H new ATOM 0 HB2 ALA A 25 5.077 6.129 4.573 1.00 0.00 H new ATOM 0 HB3 ALA A 25 6.018 4.619 4.624 1.00 0.00 H new ATOM 384 N CYS A 26 7.768 3.892 2.460 1.00 0.00 N ATOM 385 CA CYS A 26 9.026 3.224 2.145 1.00 0.00 C ATOM 386 C CYS A 26 8.971 2.584 0.761 1.00 0.00 C ATOM 387 O CYS A 26 9.998 2.199 0.203 1.00 0.00 O ATOM 388 CB CYS A 26 9.340 2.161 3.199 1.00 0.00 C ATOM 389 SG CYS A 26 8.353 0.638 3.038 1.00 0.00 S ATOM 0 H CYS A 26 6.989 3.259 2.643 1.00 0.00 H new ATOM 0 HA CYS A 26 9.817 3.974 2.147 1.00 0.00 H new ATOM 0 HB2 CYS A 26 10.397 1.904 3.136 1.00 0.00 H new ATOM 0 HB3 CYS A 26 9.173 2.586 4.189 1.00 0.00 H new ATOM 394 N GLU A 27 7.764 2.474 0.214 1.00 0.00 N ATOM 395 CA GLU A 27 7.576 1.880 -1.104 1.00 0.00 C ATOM 396 C GLU A 27 7.798 0.371 -1.058 1.00 0.00 C ATOM 397 O GLU A 27 8.472 -0.197 -1.918 1.00 0.00 O ATOM 398 CB GLU A 27 8.532 2.516 -2.117 1.00 0.00 C ATOM 399 CG GLU A 27 8.669 4.021 -1.961 1.00 0.00 C ATOM 400 CD GLU A 27 7.425 4.663 -1.378 1.00 0.00 C ATOM 401 OE1 GLU A 27 6.389 4.688 -2.074 1.00 0.00 O ATOM 402 OE2 GLU A 27 7.488 5.139 -0.225 1.00 0.00 O ATOM 0 H GLU A 27 6.903 2.788 0.663 1.00 0.00 H new ATOM 0 HA GLU A 27 6.549 2.070 -1.416 1.00 0.00 H new ATOM 0 HB2 GLU A 27 9.515 2.057 -2.014 1.00 0.00 H new ATOM 0 HB3 GLU A 27 8.181 2.294 -3.125 1.00 0.00 H new ATOM 0 HG2 GLU A 27 9.521 4.240 -1.318 1.00 0.00 H new ATOM 0 HG3 GLU A 27 8.881 4.465 -2.933 1.00 0.00 H new ATOM 409 N THR A 28 7.224 -0.275 -0.047 1.00 0.00 N ATOM 410 CA THR A 28 7.361 -1.717 0.115 1.00 0.00 C ATOM 411 C THR A 28 6.426 -2.466 -0.829 1.00 0.00 C ATOM 412 O THR A 28 5.317 -2.022 -1.126 1.00 0.00 O ATOM 413 CB THR A 28 7.064 -2.151 1.562 1.00 0.00 C ATOM 414 OG1 THR A 28 8.222 -2.768 2.136 1.00 0.00 O ATOM 415 CG2 THR A 28 5.892 -3.119 1.608 1.00 0.00 C ATOM 0 H THR A 28 6.660 0.178 0.672 1.00 0.00 H new ATOM 0 HA THR A 28 8.395 -1.966 -0.126 1.00 0.00 H new ATOM 0 HB THR A 28 6.803 -1.263 2.137 1.00 0.00 H new ATOM 0 HG1 THR A 28 8.025 -3.040 3.057 1.00 0.00 H new ATOM 0 HG21 THR A 28 5.702 -3.411 2.641 1.00 0.00 H new ATOM 0 HG22 THR A 28 5.005 -2.636 1.198 1.00 0.00 H new ATOM 0 HG23 THR A 28 6.128 -4.005 1.018 1.00 0.00 H new ATOM 423 N PRO A 29 6.883 -3.630 -1.314 1.00 0.00 N ATOM 424 CA PRO A 29 6.102 -4.466 -2.231 1.00 0.00 C ATOM 425 C PRO A 29 4.900 -5.109 -1.549 1.00 0.00 C ATOM 426 O PRO A 29 5.052 -5.944 -0.656 1.00 0.00 O ATOM 427 CB PRO A 29 7.102 -5.538 -2.673 1.00 0.00 C ATOM 428 CG PRO A 29 8.092 -5.614 -1.561 1.00 0.00 C ATOM 429 CD PRO A 29 8.195 -4.221 -1.003 1.00 0.00 C ATOM 0 HA PRO A 29 5.685 -3.887 -3.055 1.00 0.00 H new ATOM 0 HB2 PRO A 29 6.610 -6.498 -2.831 1.00 0.00 H new ATOM 0 HB3 PRO A 29 7.583 -5.268 -3.613 1.00 0.00 H new ATOM 0 HG2 PRO A 29 7.766 -6.318 -0.795 1.00 0.00 H new ATOM 0 HG3 PRO A 29 9.059 -5.962 -1.923 1.00 0.00 H new ATOM 0 HD2 PRO A 29 8.387 -4.231 0.070 1.00 0.00 H new ATOM 0 HD3 PRO A 29 9.008 -3.662 -1.467 1.00 0.00 H new ATOM 437 N LYS A 30 3.704 -4.715 -1.973 1.00 0.00 N ATOM 438 CA LYS A 30 2.474 -5.254 -1.404 1.00 0.00 C ATOM 439 C LYS A 30 2.484 -6.779 -1.431 1.00 0.00 C ATOM 440 O LYS A 30 2.977 -7.405 -2.371 1.00 0.00 O ATOM 441 CB LYS A 30 1.259 -4.729 -2.173 1.00 0.00 C ATOM 442 CG LYS A 30 -0.045 -5.404 -1.785 1.00 0.00 C ATOM 443 CD LYS A 30 -1.076 -5.305 -2.896 1.00 0.00 C ATOM 444 CE LYS A 30 -2.477 -5.102 -2.340 1.00 0.00 C ATOM 445 NZ LYS A 30 -3.372 -4.431 -3.323 1.00 0.00 N ATOM 0 H LYS A 30 3.560 -4.024 -2.709 1.00 0.00 H new ATOM 0 HA LYS A 30 2.410 -4.926 -0.366 1.00 0.00 H new ATOM 0 HB2 LYS A 30 1.168 -3.656 -2.003 1.00 0.00 H new ATOM 0 HB3 LYS A 30 1.427 -4.869 -3.241 1.00 0.00 H new ATOM 0 HG2 LYS A 30 0.142 -6.453 -1.553 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -0.439 -4.943 -0.879 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -0.822 -4.476 -3.557 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -1.051 -6.213 -3.499 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -2.901 -6.067 -2.063 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -2.424 -4.504 -1.430 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -4.223 -4.083 -2.837 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -2.871 -3.631 -3.759 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -3.648 -5.110 -4.061 1.00 0.00 H new ATOM 459 N PRO A 31 1.927 -7.394 -0.378 1.00 0.00 N ATOM 460 CA PRO A 31 1.858 -8.854 -0.258 1.00 0.00 C ATOM 461 C PRO A 31 0.887 -9.472 -1.257 1.00 0.00 C ATOM 462 O PRO A 31 1.322 -9.946 -2.305 1.00 0.00 O ATOM 463 CB PRO A 31 1.363 -9.070 1.174 1.00 0.00 C ATOM 464 CG PRO A 31 0.619 -7.823 1.510 1.00 0.00 C ATOM 465 CD PRO A 31 1.321 -6.713 0.778 1.00 0.00 C ATOM 0 HA PRO A 31 2.818 -9.326 -0.466 1.00 0.00 H new ATOM 0 HB2 PRO A 31 0.718 -9.946 1.242 1.00 0.00 H new ATOM 0 HB3 PRO A 31 2.194 -9.232 1.860 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -0.424 -7.896 1.202 1.00 0.00 H new ATOM 0 HG3 PRO A 31 0.622 -7.644 2.585 1.00 0.00 H new ATOM 0 HD2 PRO A 31 0.625 -5.935 0.466 1.00 0.00 H new ATOM 0 HD3 PRO A 31 2.075 -6.234 1.403 1.00 0.00 H new TER 473 PRO A 31 HETATM 474 ZN ZN A 32 6.585 0.773 4.657 1.00 0.00 ZN