USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 251 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 1 ASP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= -0.398 K(o=-0.4,f=-2.5!) USER MOD Single : A 7 SER OG : rot 180:sc= -0.0397 USER MOD Single : A 8 ASN : amide:sc= -0.0142 X(o=-0.014,f=-0.081) USER MOD Single : A 11 GLN : amide:sc=-0.00145 X(o=-0.0014,f=-0.15) USER MOD Single : A 12 ASN : amide:sc= -1.02 K(o=-1,f=-6.2!) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -0.658 K(o=-0.66,f=-2) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 MET CE :methyl 177:sc= -5.45! (180deg=-5.65!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -5.736 18.047 -5.819 1.00 0.00 N ATOM 2 CA ASP A 1 -6.993 18.193 -6.545 1.00 0.00 C ATOM 3 C ASP A 1 -7.969 17.083 -6.169 1.00 0.00 C ATOM 4 O ASP A 1 -8.960 17.323 -5.478 1.00 0.00 O ATOM 5 CB ASP A 1 -6.738 18.180 -8.054 1.00 0.00 C ATOM 6 CG ASP A 1 -7.453 19.310 -8.769 1.00 0.00 C ATOM 7 OD1 ASP A 1 -8.687 19.424 -8.613 1.00 0.00 O ATOM 8 OD2 ASP A 1 -6.779 20.079 -9.485 1.00 0.00 O ATOM 0 H1 ASP A 1 -5.087 18.813 -6.091 1.00 0.00 H new ATOM 0 H2 ASP A 1 -5.918 18.094 -4.796 1.00 0.00 H new ATOM 0 H3 ASP A 1 -5.305 17.130 -6.052 1.00 0.00 H new ATOM 0 HA ASP A 1 -7.437 19.149 -6.268 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -5.667 18.256 -8.240 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -7.066 17.226 -8.467 1.00 0.00 H new ATOM 13 N VAL A 2 -7.683 15.868 -6.626 1.00 0.00 N ATOM 14 CA VAL A 2 -8.536 14.722 -6.337 1.00 0.00 C ATOM 15 C VAL A 2 -8.055 13.981 -5.094 1.00 0.00 C ATOM 16 O VAL A 2 -6.854 13.810 -4.887 1.00 0.00 O ATOM 17 CB VAL A 2 -8.578 13.740 -7.523 1.00 0.00 C ATOM 18 CG1 VAL A 2 -9.605 12.646 -7.277 1.00 0.00 C ATOM 19 CG2 VAL A 2 -8.877 14.480 -8.818 1.00 0.00 C ATOM 0 H VAL A 2 -6.867 15.652 -7.198 1.00 0.00 H new ATOM 0 HA VAL A 2 -9.540 15.109 -6.161 1.00 0.00 H new ATOM 0 HB VAL A 2 -7.599 13.271 -7.616 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -9.619 11.963 -8.126 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -9.342 12.096 -6.373 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -10.591 13.094 -7.155 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -8.903 13.770 -9.645 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -9.843 14.979 -8.737 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -8.100 15.222 -9.001 1.00 0.00 H new ATOM 29 N ASN A 3 -9.001 13.541 -4.270 1.00 0.00 N ATOM 30 CA ASN A 3 -8.673 12.817 -3.047 1.00 0.00 C ATOM 31 C ASN A 3 -7.896 11.543 -3.361 1.00 0.00 C ATOM 32 O ASN A 3 -7.713 11.187 -4.525 1.00 0.00 O ATOM 33 CB ASN A 3 -9.950 12.472 -2.277 1.00 0.00 C ATOM 34 CG ASN A 3 -9.725 12.418 -0.779 1.00 0.00 C ATOM 35 OD1 ASN A 3 -8.734 12.942 -0.269 1.00 0.00 O ATOM 36 ND2 ASN A 3 -10.646 11.782 -0.065 1.00 0.00 N ATOM 0 H ASN A 3 -10.000 13.673 -4.427 1.00 0.00 H new ATOM 0 HA ASN A 3 -8.046 13.461 -2.430 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -10.717 13.214 -2.500 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -10.329 11.509 -2.620 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -10.548 11.713 0.948 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -11.451 11.362 -0.529 1.00 0.00 H new ATOM 43 N GLU A 4 -7.439 10.860 -2.316 1.00 0.00 N ATOM 44 CA GLU A 4 -6.681 9.626 -2.483 1.00 0.00 C ATOM 45 C GLU A 4 -7.252 8.512 -1.611 1.00 0.00 C ATOM 46 O GLU A 4 -6.522 7.637 -1.147 1.00 0.00 O ATOM 47 CB GLU A 4 -5.208 9.855 -2.137 1.00 0.00 C ATOM 48 CG GLU A 4 -4.371 10.341 -3.310 1.00 0.00 C ATOM 49 CD GLU A 4 -4.509 9.461 -4.538 1.00 0.00 C ATOM 50 OE1 GLU A 4 -5.475 9.659 -5.304 1.00 0.00 O ATOM 51 OE2 GLU A 4 -3.652 8.576 -4.734 1.00 0.00 O ATOM 0 H GLU A 4 -7.581 11.140 -1.346 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.759 9.322 -3.527 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -5.143 10.584 -1.329 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -4.784 8.924 -1.761 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -4.667 11.359 -3.564 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -3.323 10.378 -3.012 1.00 0.00 H new ATOM 58 N CYS A 5 -8.563 8.551 -1.393 1.00 0.00 N ATOM 59 CA CYS A 5 -9.231 7.544 -0.576 1.00 0.00 C ATOM 60 C CYS A 5 -10.630 7.239 -1.110 1.00 0.00 C ATOM 61 O CYS A 5 -11.473 6.705 -0.391 1.00 0.00 O ATOM 62 CB CYS A 5 -9.320 8.013 0.877 1.00 0.00 C ATOM 63 SG CYS A 5 -7.721 8.036 1.749 1.00 0.00 S ATOM 0 H CYS A 5 -9.183 9.268 -1.770 1.00 0.00 H new ATOM 0 HA CYS A 5 -8.640 6.630 -0.622 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -9.748 9.015 0.899 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -10.007 7.361 1.417 1.00 0.00 H new ATOM 68 N ILE A 6 -10.870 7.582 -2.373 1.00 0.00 N ATOM 69 CA ILE A 6 -12.166 7.342 -2.994 1.00 0.00 C ATOM 70 C ILE A 6 -12.059 6.319 -4.125 1.00 0.00 C ATOM 71 O ILE A 6 -12.915 6.266 -5.009 1.00 0.00 O ATOM 72 CB ILE A 6 -12.768 8.650 -3.544 1.00 0.00 C ATOM 73 CG1 ILE A 6 -14.218 8.432 -3.977 1.00 0.00 C ATOM 74 CG2 ILE A 6 -11.934 9.179 -4.704 1.00 0.00 C ATOM 75 CD1 ILE A 6 -15.113 9.621 -3.711 1.00 0.00 C ATOM 0 H ILE A 6 -10.184 8.026 -2.984 1.00 0.00 H new ATOM 0 HA ILE A 6 -12.823 6.945 -2.220 1.00 0.00 H new ATOM 0 HB ILE A 6 -12.756 9.395 -2.748 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -14.240 8.202 -5.042 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -14.618 7.563 -3.455 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -12.376 10.103 -5.078 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -10.918 9.375 -4.362 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -11.911 8.438 -5.503 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -16.126 9.395 -4.043 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -15.121 9.838 -2.643 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -14.738 10.488 -4.255 1.00 0.00 H new ATOM 87 N SER A 7 -11.005 5.510 -4.092 1.00 0.00 N ATOM 88 CA SER A 7 -10.792 4.493 -5.118 1.00 0.00 C ATOM 89 C SER A 7 -10.045 3.289 -4.553 1.00 0.00 C ATOM 90 O SER A 7 -10.380 2.142 -4.850 1.00 0.00 O ATOM 91 CB SER A 7 -10.015 5.082 -6.296 1.00 0.00 C ATOM 92 OG SER A 7 -10.686 6.206 -6.840 1.00 0.00 O ATOM 0 H SER A 7 -10.286 5.538 -3.369 1.00 0.00 H new ATOM 0 HA SER A 7 -11.769 4.158 -5.465 1.00 0.00 H new ATOM 0 HB2 SER A 7 -9.017 5.374 -5.968 1.00 0.00 H new ATOM 0 HB3 SER A 7 -9.887 4.323 -7.067 1.00 0.00 H new ATOM 0 HG SER A 7 -10.168 6.565 -7.590 1.00 0.00 H new ATOM 98 N ASN A 8 -9.028 3.558 -3.741 1.00 0.00 N ATOM 99 CA ASN A 8 -8.226 2.499 -3.134 1.00 0.00 C ATOM 100 C ASN A 8 -7.399 1.772 -4.193 1.00 0.00 C ATOM 101 O ASN A 8 -7.847 0.778 -4.768 1.00 0.00 O ATOM 102 CB ASN A 8 -9.122 1.504 -2.389 1.00 0.00 C ATOM 103 CG ASN A 8 -9.017 1.648 -0.884 1.00 0.00 C ATOM 104 OD1 ASN A 8 -9.005 2.758 -0.353 1.00 0.00 O ATOM 105 ND2 ASN A 8 -8.938 0.520 -0.186 1.00 0.00 N ATOM 0 H ASN A 8 -8.738 4.502 -3.487 1.00 0.00 H new ATOM 0 HA ASN A 8 -7.545 2.959 -2.418 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -10.158 1.653 -2.694 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -8.848 0.488 -2.674 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -8.864 0.554 0.831 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -8.951 -0.379 -0.667 1.00 0.00 H new ATOM 112 N PRO A 9 -6.178 2.263 -4.470 1.00 0.00 N ATOM 113 CA PRO A 9 -5.289 1.661 -5.468 1.00 0.00 C ATOM 114 C PRO A 9 -4.700 0.328 -5.012 1.00 0.00 C ATOM 115 O PRO A 9 -4.021 -0.350 -5.783 1.00 0.00 O ATOM 116 CB PRO A 9 -4.183 2.703 -5.629 1.00 0.00 C ATOM 117 CG PRO A 9 -4.151 3.422 -4.328 1.00 0.00 C ATOM 118 CD PRO A 9 -5.572 3.446 -3.833 1.00 0.00 C ATOM 0 HA PRO A 9 -5.820 1.429 -6.391 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -3.224 2.232 -5.845 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -4.397 3.384 -6.453 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -3.499 2.914 -3.617 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -3.763 4.433 -4.450 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.619 3.385 -2.746 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -6.083 4.364 -4.123 1.00 0.00 H new ATOM 126 N CYS A 10 -4.961 -0.052 -3.762 1.00 0.00 N ATOM 127 CA CYS A 10 -4.450 -1.312 -3.229 1.00 0.00 C ATOM 128 C CYS A 10 -4.905 -2.482 -4.101 1.00 0.00 C ATOM 129 O CYS A 10 -5.441 -2.279 -5.191 1.00 0.00 O ATOM 130 CB CYS A 10 -4.913 -1.514 -1.783 1.00 0.00 C ATOM 131 SG CYS A 10 -4.702 -0.052 -0.709 1.00 0.00 S ATOM 0 H CYS A 10 -5.520 0.491 -3.104 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.361 -1.272 -3.239 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -5.966 -1.796 -1.788 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.361 -2.349 -1.351 1.00 0.00 H new ATOM 136 N GLN A 11 -4.687 -3.707 -3.630 1.00 0.00 N ATOM 137 CA GLN A 11 -5.076 -4.890 -4.395 1.00 0.00 C ATOM 138 C GLN A 11 -5.977 -5.817 -3.585 1.00 0.00 C ATOM 139 O GLN A 11 -6.971 -6.331 -4.096 1.00 0.00 O ATOM 140 CB GLN A 11 -3.834 -5.649 -4.865 1.00 0.00 C ATOM 141 CG GLN A 11 -3.824 -5.934 -6.358 1.00 0.00 C ATOM 142 CD GLN A 11 -4.996 -6.792 -6.795 1.00 0.00 C ATOM 143 OE1 GLN A 11 -6.053 -6.277 -7.162 1.00 0.00 O ATOM 144 NE2 GLN A 11 -4.814 -8.107 -6.757 1.00 0.00 N ATOM 0 H GLN A 11 -4.248 -3.907 -2.731 1.00 0.00 H new ATOM 0 HA GLN A 11 -5.642 -4.548 -5.262 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -2.946 -5.071 -4.608 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -3.768 -6.592 -4.323 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -3.845 -4.991 -6.904 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -2.893 -6.435 -6.622 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -3.921 -8.489 -6.446 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -5.567 -8.734 -7.039 1.00 0.00 H new ATOM 153 N ASN A 12 -5.623 -6.033 -2.325 1.00 0.00 N ATOM 154 CA ASN A 12 -6.408 -6.909 -1.456 1.00 0.00 C ATOM 155 C ASN A 12 -7.493 -6.123 -0.719 1.00 0.00 C ATOM 156 O ASN A 12 -8.604 -5.967 -1.226 1.00 0.00 O ATOM 157 CB ASN A 12 -5.502 -7.653 -0.459 1.00 0.00 C ATOM 158 CG ASN A 12 -4.278 -6.853 -0.051 1.00 0.00 C ATOM 159 OD1 ASN A 12 -4.380 -5.878 0.695 1.00 0.00 O ATOM 160 ND2 ASN A 12 -3.113 -7.263 -0.539 1.00 0.00 N ATOM 0 H ASN A 12 -4.804 -5.618 -1.881 1.00 0.00 H new ATOM 0 HA ASN A 12 -6.898 -7.651 -2.087 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -6.079 -7.901 0.432 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -5.181 -8.595 -0.903 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -2.256 -6.765 -0.299 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -3.075 -8.076 -1.154 1.00 0.00 H new ATOM 167 N ASP A 13 -7.172 -5.627 0.472 1.00 0.00 N ATOM 168 CA ASP A 13 -8.127 -4.859 1.262 1.00 0.00 C ATOM 169 C ASP A 13 -7.401 -3.839 2.129 1.00 0.00 C ATOM 170 O ASP A 13 -7.849 -3.510 3.227 1.00 0.00 O ATOM 171 CB ASP A 13 -8.964 -5.792 2.139 1.00 0.00 C ATOM 172 CG ASP A 13 -10.083 -5.061 2.856 1.00 0.00 C ATOM 173 OD1 ASP A 13 -10.718 -4.187 2.229 1.00 0.00 O ATOM 174 OD2 ASP A 13 -10.325 -5.363 4.042 1.00 0.00 O ATOM 0 H ASP A 13 -6.258 -5.743 0.911 1.00 0.00 H new ATOM 0 HA ASP A 13 -8.791 -4.329 0.579 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -9.388 -6.584 1.521 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -8.318 -6.272 2.874 1.00 0.00 H new ATOM 179 N ALA A 14 -6.273 -3.349 1.629 1.00 0.00 N ATOM 180 CA ALA A 14 -5.474 -2.374 2.356 1.00 0.00 C ATOM 181 C ALA A 14 -6.165 -1.018 2.414 1.00 0.00 C ATOM 182 O ALA A 14 -7.117 -0.760 1.676 1.00 0.00 O ATOM 183 CB ALA A 14 -4.101 -2.240 1.718 1.00 0.00 C ATOM 0 H ALA A 14 -5.891 -3.613 0.721 1.00 0.00 H new ATOM 0 HA ALA A 14 -5.359 -2.732 3.379 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -3.513 -1.508 2.271 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.594 -3.204 1.740 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -4.211 -1.912 0.684 1.00 0.00 H new ATOM 189 N THR A 15 -5.676 -0.152 3.295 1.00 0.00 N ATOM 190 CA THR A 15 -6.239 1.182 3.454 1.00 0.00 C ATOM 191 C THR A 15 -5.403 2.214 2.704 1.00 0.00 C ATOM 192 O THR A 15 -4.319 1.905 2.209 1.00 0.00 O ATOM 193 CB THR A 15 -6.322 1.553 4.936 1.00 0.00 C ATOM 194 OG1 THR A 15 -6.343 0.388 5.743 1.00 0.00 O ATOM 195 CG2 THR A 15 -7.545 2.373 5.281 1.00 0.00 C ATOM 0 H THR A 15 -4.888 -0.352 3.911 1.00 0.00 H new ATOM 0 HA THR A 15 -7.245 1.178 3.034 1.00 0.00 H new ATOM 0 HB THR A 15 -5.435 2.155 5.133 1.00 0.00 H new ATOM 0 HG1 THR A 15 -6.394 0.645 6.687 1.00 0.00 H new ATOM 0 HG21 THR A 15 -7.541 2.601 6.347 1.00 0.00 H new ATOM 0 HG22 THR A 15 -7.533 3.302 4.711 1.00 0.00 H new ATOM 0 HG23 THR A 15 -8.444 1.808 5.034 1.00 0.00 H new ATOM 203 N CYS A 16 -5.914 3.438 2.621 1.00 0.00 N ATOM 204 CA CYS A 16 -5.215 4.513 1.928 1.00 0.00 C ATOM 205 C CYS A 16 -4.338 5.309 2.891 1.00 0.00 C ATOM 206 O CYS A 16 -4.610 5.370 4.090 1.00 0.00 O ATOM 207 CB CYS A 16 -6.219 5.445 1.249 1.00 0.00 C ATOM 208 SG CYS A 16 -7.484 6.120 2.374 1.00 0.00 S ATOM 0 H CYS A 16 -6.810 3.710 3.025 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.573 4.063 1.171 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -5.678 6.272 0.790 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -6.716 4.903 0.444 1.00 0.00 H new ATOM 213 N LEU A 17 -3.286 5.921 2.355 1.00 0.00 N ATOM 214 CA LEU A 17 -2.369 6.719 3.163 1.00 0.00 C ATOM 215 C LEU A 17 -1.610 7.718 2.294 1.00 0.00 C ATOM 216 O LEU A 17 -0.444 7.507 1.961 1.00 0.00 O ATOM 217 CB LEU A 17 -1.380 5.814 3.900 1.00 0.00 C ATOM 218 CG LEU A 17 -0.579 6.500 5.007 1.00 0.00 C ATOM 219 CD1 LEU A 17 -1.399 6.584 6.285 1.00 0.00 C ATOM 220 CD2 LEU A 17 0.725 5.759 5.258 1.00 0.00 C ATOM 0 H LEU A 17 -3.047 5.880 1.364 1.00 0.00 H new ATOM 0 HA LEU A 17 -2.958 7.271 3.895 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -1.929 4.978 4.334 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -0.683 5.395 3.174 1.00 0.00 H new ATOM 0 HG LEU A 17 -0.342 7.514 4.683 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.813 7.075 7.062 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -2.307 7.158 6.098 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -1.666 5.579 6.613 1.00 0.00 H new ATOM 0 HD21 LEU A 17 1.282 6.261 6.049 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.509 4.734 5.561 1.00 0.00 H new ATOM 0 HD23 LEU A 17 1.320 5.750 4.345 1.00 0.00 H new ATOM 232 N ASP A 18 -2.283 8.805 1.928 1.00 0.00 N ATOM 233 CA ASP A 18 -1.673 9.837 1.096 1.00 0.00 C ATOM 234 C ASP A 18 -1.803 11.210 1.748 1.00 0.00 C ATOM 235 O ASP A 18 -2.824 11.523 2.359 1.00 0.00 O ATOM 236 CB ASP A 18 -2.324 9.854 -0.289 1.00 0.00 C ATOM 237 CG ASP A 18 -1.668 10.850 -1.224 1.00 0.00 C ATOM 238 OD1 ASP A 18 -0.511 10.611 -1.630 1.00 0.00 O ATOM 239 OD2 ASP A 18 -2.312 11.869 -1.552 1.00 0.00 O ATOM 0 H ASP A 18 -3.249 8.994 2.194 1.00 0.00 H new ATOM 0 HA ASP A 18 -0.613 9.604 0.990 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -2.267 8.857 -0.726 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -3.382 10.097 -0.187 1.00 0.00 H new ATOM 244 N GLN A 19 -0.761 12.026 1.613 1.00 0.00 N ATOM 245 CA GLN A 19 -0.762 13.367 2.189 1.00 0.00 C ATOM 246 C GLN A 19 0.092 14.320 1.360 1.00 0.00 C ATOM 247 O GLN A 19 -0.429 15.208 0.684 1.00 0.00 O ATOM 248 CB GLN A 19 -0.249 13.325 3.630 1.00 0.00 C ATOM 249 CG GLN A 19 -1.344 13.091 4.657 1.00 0.00 C ATOM 250 CD GLN A 19 -2.457 14.117 4.568 1.00 0.00 C ATOM 251 OE1 GLN A 19 -2.293 15.176 3.963 1.00 0.00 O ATOM 252 NE2 GLN A 19 -3.599 13.806 5.170 1.00 0.00 N ATOM 0 H GLN A 19 0.093 11.783 1.111 1.00 0.00 H new ATOM 0 HA GLN A 19 -1.788 13.735 2.185 1.00 0.00 H new ATOM 0 HB2 GLN A 19 0.496 12.535 3.719 1.00 0.00 H new ATOM 0 HB3 GLN A 19 0.255 14.265 3.855 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -1.762 12.094 4.516 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -0.911 13.117 5.657 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -3.691 12.916 5.660 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -4.384 14.457 5.142 1.00 0.00 H new ATOM 261 N ILE A 20 1.407 14.133 1.417 1.00 0.00 N ATOM 262 CA ILE A 20 2.333 14.980 0.673 1.00 0.00 C ATOM 263 C ILE A 20 2.994 14.208 -0.464 1.00 0.00 C ATOM 264 O ILE A 20 4.178 14.393 -0.749 1.00 0.00 O ATOM 265 CB ILE A 20 3.427 15.556 1.593 1.00 0.00 C ATOM 266 CG1 ILE A 20 4.201 14.425 2.273 1.00 0.00 C ATOM 267 CG2 ILE A 20 2.814 16.489 2.630 1.00 0.00 C ATOM 268 CD1 ILE A 20 5.680 14.707 2.421 1.00 0.00 C ATOM 0 H ILE A 20 1.855 13.403 1.970 1.00 0.00 H new ATOM 0 HA ILE A 20 1.748 15.800 0.257 1.00 0.00 H new ATOM 0 HB ILE A 20 4.125 16.132 0.985 1.00 0.00 H new ATOM 0 HG12 ILE A 20 3.773 14.245 3.259 1.00 0.00 H new ATOM 0 HG13 ILE A 20 4.070 13.509 1.697 1.00 0.00 H new ATOM 0 HG21 ILE A 20 3.600 16.887 3.271 1.00 0.00 H new ATOM 0 HG22 ILE A 20 2.307 17.311 2.125 1.00 0.00 H new ATOM 0 HG23 ILE A 20 2.096 15.937 3.236 1.00 0.00 H new ATOM 0 HD11 ILE A 20 6.164 13.862 2.911 1.00 0.00 H new ATOM 0 HD12 ILE A 20 6.122 14.857 1.436 1.00 0.00 H new ATOM 0 HD13 ILE A 20 5.821 15.605 3.023 1.00 0.00 H new ATOM 280 N GLY A 21 2.223 13.342 -1.112 1.00 0.00 N ATOM 281 CA GLY A 21 2.752 12.557 -2.211 1.00 0.00 C ATOM 282 C GLY A 21 3.324 11.225 -1.760 1.00 0.00 C ATOM 283 O GLY A 21 4.002 10.543 -2.529 1.00 0.00 O ATOM 0 H GLY A 21 1.241 13.170 -0.896 1.00 0.00 H new ATOM 0 HA2 GLY A 21 1.960 12.380 -2.939 1.00 0.00 H new ATOM 0 HA3 GLY A 21 3.529 13.128 -2.718 1.00 0.00 H new ATOM 287 N GLU A 22 3.052 10.851 -0.513 1.00 0.00 N ATOM 288 CA GLU A 22 3.546 9.591 0.031 1.00 0.00 C ATOM 289 C GLU A 22 2.409 8.585 0.176 1.00 0.00 C ATOM 290 O GLU A 22 1.987 8.263 1.287 1.00 0.00 O ATOM 291 CB GLU A 22 4.218 9.823 1.386 1.00 0.00 C ATOM 292 CG GLU A 22 5.197 10.985 1.390 1.00 0.00 C ATOM 293 CD GLU A 22 6.642 10.531 1.340 1.00 0.00 C ATOM 294 OE1 GLU A 22 6.889 9.382 0.916 1.00 0.00 O ATOM 295 OE2 GLU A 22 7.528 11.323 1.725 1.00 0.00 O ATOM 0 H GLU A 22 2.493 11.402 0.139 1.00 0.00 H new ATOM 0 HA GLU A 22 4.282 9.185 -0.663 1.00 0.00 H new ATOM 0 HB2 GLU A 22 3.449 10.004 2.137 1.00 0.00 H new ATOM 0 HB3 GLU A 22 4.744 8.915 1.681 1.00 0.00 H new ATOM 0 HG2 GLU A 22 4.993 11.630 0.535 1.00 0.00 H new ATOM 0 HG3 GLU A 22 5.039 11.585 2.286 1.00 0.00 H new ATOM 302 N PHE A 23 1.913 8.097 -0.956 1.00 0.00 N ATOM 303 CA PHE A 23 0.822 7.131 -0.960 1.00 0.00 C ATOM 304 C PHE A 23 1.319 5.737 -0.595 1.00 0.00 C ATOM 305 O PHE A 23 2.287 5.242 -1.173 1.00 0.00 O ATOM 306 CB PHE A 23 0.148 7.098 -2.331 1.00 0.00 C ATOM 307 CG PHE A 23 -1.245 6.538 -2.297 1.00 0.00 C ATOM 308 CD1 PHE A 23 -1.476 5.241 -1.867 1.00 0.00 C ATOM 309 CD2 PHE A 23 -2.324 7.312 -2.691 1.00 0.00 C ATOM 310 CE1 PHE A 23 -2.755 4.727 -1.831 1.00 0.00 C ATOM 311 CE2 PHE A 23 -3.607 6.802 -2.659 1.00 0.00 C ATOM 312 CZ PHE A 23 -3.823 5.508 -2.227 1.00 0.00 C ATOM 0 H PHE A 23 2.250 8.355 -1.883 1.00 0.00 H new ATOM 0 HA PHE A 23 0.096 7.444 -0.210 1.00 0.00 H new ATOM 0 HB2 PHE A 23 0.115 8.109 -2.736 1.00 0.00 H new ATOM 0 HB3 PHE A 23 0.755 6.501 -3.012 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -0.645 4.626 -1.556 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -2.160 8.325 -3.027 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -2.921 3.715 -1.493 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -4.440 7.414 -2.971 1.00 0.00 H new ATOM 0 HZ PHE A 23 -4.826 5.108 -2.199 1.00 0.00 H new ATOM 322 N GLN A 24 0.646 5.105 0.362 1.00 0.00 N ATOM 323 CA GLN A 24 1.019 3.765 0.797 1.00 0.00 C ATOM 324 C GLN A 24 -0.199 2.989 1.294 1.00 0.00 C ATOM 325 O GLN A 24 -1.024 3.519 2.039 1.00 0.00 O ATOM 326 CB GLN A 24 2.077 3.840 1.899 1.00 0.00 C ATOM 327 CG GLN A 24 3.502 3.720 1.384 1.00 0.00 C ATOM 328 CD GLN A 24 4.514 4.354 2.319 1.00 0.00 C ATOM 329 OE1 GLN A 24 4.701 5.570 2.317 1.00 0.00 O ATOM 330 NE2 GLN A 24 5.175 3.528 3.122 1.00 0.00 N ATOM 0 H GLN A 24 -0.159 5.499 0.850 1.00 0.00 H new ATOM 0 HA GLN A 24 1.434 3.236 -0.061 1.00 0.00 H new ATOM 0 HB2 GLN A 24 1.970 4.786 2.430 1.00 0.00 H new ATOM 0 HB3 GLN A 24 1.893 3.046 2.622 1.00 0.00 H new ATOM 0 HG2 GLN A 24 3.748 2.667 1.248 1.00 0.00 H new ATOM 0 HG3 GLN A 24 3.572 4.193 0.404 1.00 0.00 H new ATOM 0 HE21 GLN A 24 4.987 2.526 3.089 1.00 0.00 H new ATOM 0 HE22 GLN A 24 5.870 3.896 3.771 1.00 0.00 H new ATOM 339 N CYS A 25 -0.296 1.728 0.884 1.00 0.00 N ATOM 340 CA CYS A 25 -1.404 0.871 1.293 1.00 0.00 C ATOM 341 C CYS A 25 -1.026 0.073 2.539 1.00 0.00 C ATOM 342 O CYS A 25 0.099 -0.409 2.657 1.00 0.00 O ATOM 343 CB CYS A 25 -1.783 -0.093 0.162 1.00 0.00 C ATOM 344 SG CYS A 25 -2.838 0.636 -1.137 1.00 0.00 S ATOM 0 H CYS A 25 0.380 1.276 0.268 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.260 1.506 1.520 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.869 -0.469 -0.299 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.299 -0.951 0.592 1.00 0.00 H new ATOM 349 N ILE A 26 -1.970 -0.071 3.464 1.00 0.00 N ATOM 350 CA ILE A 26 -1.726 -0.826 4.689 1.00 0.00 C ATOM 351 C ILE A 26 -2.292 -2.234 4.564 1.00 0.00 C ATOM 352 O ILE A 26 -3.484 -2.409 4.323 1.00 0.00 O ATOM 353 CB ILE A 26 -2.346 -0.141 5.919 1.00 0.00 C ATOM 354 CG1 ILE A 26 -1.939 1.333 5.973 1.00 0.00 C ATOM 355 CG2 ILE A 26 -1.919 -0.861 7.189 1.00 0.00 C ATOM 356 CD1 ILE A 26 -0.448 1.543 6.117 1.00 0.00 C ATOM 0 H ILE A 26 -2.908 0.323 3.390 1.00 0.00 H new ATOM 0 HA ILE A 26 -0.646 -0.869 4.829 1.00 0.00 H new ATOM 0 HB ILE A 26 -3.432 -0.192 5.838 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -2.282 1.830 5.065 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -2.448 1.812 6.810 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -2.363 -0.368 8.054 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -2.254 -1.897 7.150 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -0.833 -0.834 7.275 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -0.232 2.611 6.149 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -0.102 1.076 7.039 1.00 0.00 H new ATOM 0 HD13 ILE A 26 0.066 1.094 5.267 1.00 0.00 H new ATOM 368 N CYS A 27 -1.433 -3.235 4.710 1.00 0.00 N ATOM 369 CA CYS A 27 -1.863 -4.625 4.584 1.00 0.00 C ATOM 370 C CYS A 27 -1.524 -5.446 5.826 1.00 0.00 C ATOM 371 O CYS A 27 -1.120 -4.907 6.856 1.00 0.00 O ATOM 372 CB CYS A 27 -1.220 -5.256 3.348 1.00 0.00 C ATOM 373 SG CYS A 27 0.538 -4.830 3.121 1.00 0.00 S ATOM 0 H CYS A 27 -0.441 -3.114 4.914 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.948 -4.627 4.478 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.314 -6.340 3.417 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.775 -4.943 2.464 1.00 0.00 H new ATOM 378 N MET A 28 -1.709 -6.761 5.713 1.00 0.00 N ATOM 379 CA MET A 28 -1.445 -7.682 6.811 1.00 0.00 C ATOM 380 C MET A 28 -0.001 -8.178 6.788 1.00 0.00 C ATOM 381 O MET A 28 0.669 -8.119 5.758 1.00 0.00 O ATOM 382 CB MET A 28 -2.398 -8.877 6.722 1.00 0.00 C ATOM 383 CG MET A 28 -3.469 -8.883 7.795 1.00 0.00 C ATOM 384 SD MET A 28 -3.948 -10.549 8.293 1.00 0.00 S ATOM 385 CE MET A 28 -2.429 -11.139 9.038 1.00 0.00 C ATOM 0 H MET A 28 -2.044 -7.213 4.862 1.00 0.00 H new ATOM 0 HA MET A 28 -1.606 -7.146 7.747 1.00 0.00 H new ATOM 0 HB2 MET A 28 -2.877 -8.876 5.743 1.00 0.00 H new ATOM 0 HB3 MET A 28 -1.819 -9.798 6.793 1.00 0.00 H new ATOM 0 HG2 MET A 28 -3.107 -8.338 8.667 1.00 0.00 H new ATOM 0 HG3 MET A 28 -4.347 -8.351 7.429 1.00 0.00 H new ATOM 0 HE1 MET A 28 -2.586 -12.139 9.442 1.00 0.00 H new ATOM 0 HE2 MET A 28 -1.643 -11.171 8.284 1.00 0.00 H new ATOM 0 HE3 MET A 28 -2.133 -10.466 9.842 1.00 0.00 H new ATOM 395 N PRO A 29 0.493 -8.693 7.928 1.00 0.00 N ATOM 396 CA PRO A 29 1.855 -9.220 8.039 1.00 0.00 C ATOM 397 C PRO A 29 2.171 -10.204 6.918 1.00 0.00 C ATOM 398 O PRO A 29 1.447 -11.178 6.711 1.00 0.00 O ATOM 399 CB PRO A 29 1.866 -9.933 9.402 1.00 0.00 C ATOM 400 CG PRO A 29 0.438 -9.995 9.835 1.00 0.00 C ATOM 401 CD PRO A 29 -0.235 -8.818 9.195 1.00 0.00 C ATOM 0 HA PRO A 29 2.606 -8.434 7.960 1.00 0.00 H new ATOM 0 HB2 PRO A 29 2.294 -10.932 9.318 1.00 0.00 H new ATOM 0 HB3 PRO A 29 2.471 -9.387 10.125 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -0.026 -10.930 9.520 1.00 0.00 H new ATOM 0 HG3 PRO A 29 0.356 -9.949 10.921 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -1.299 -8.994 9.037 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -0.148 -7.919 9.805 1.00 0.00 H new ATOM 409 N GLY A 30 3.249 -9.938 6.190 1.00 0.00 N ATOM 410 CA GLY A 30 3.631 -10.805 5.092 1.00 0.00 C ATOM 411 C GLY A 30 3.146 -10.287 3.750 1.00 0.00 C ATOM 412 O GLY A 30 3.479 -10.847 2.704 1.00 0.00 O ATOM 0 H GLY A 30 3.864 -9.139 6.340 1.00 0.00 H new ATOM 0 HA2 GLY A 30 4.716 -10.902 5.070 1.00 0.00 H new ATOM 0 HA3 GLY A 30 3.225 -11.802 5.262 1.00 0.00 H new ATOM 416 N TYR A 31 2.362 -9.211 3.777 1.00 0.00 N ATOM 417 CA TYR A 31 1.834 -8.614 2.556 1.00 0.00 C ATOM 418 C TYR A 31 2.800 -7.558 2.024 1.00 0.00 C ATOM 419 O TYR A 31 2.891 -6.458 2.568 1.00 0.00 O ATOM 420 CB TYR A 31 0.467 -7.980 2.827 1.00 0.00 C ATOM 421 CG TYR A 31 -0.651 -8.980 3.032 1.00 0.00 C ATOM 422 CD1 TYR A 31 -0.559 -9.970 4.004 1.00 0.00 C ATOM 423 CD2 TYR A 31 -1.799 -8.934 2.252 1.00 0.00 C ATOM 424 CE1 TYR A 31 -1.579 -10.884 4.189 1.00 0.00 C ATOM 425 CE2 TYR A 31 -2.823 -9.843 2.432 1.00 0.00 C ATOM 426 CZ TYR A 31 -2.708 -10.817 3.402 1.00 0.00 C ATOM 427 OH TYR A 31 -3.726 -11.725 3.585 1.00 0.00 O ATOM 0 H TYR A 31 2.079 -8.735 4.634 1.00 0.00 H new ATOM 0 HA TYR A 31 1.719 -9.397 1.807 1.00 0.00 H new ATOM 0 HB2 TYR A 31 0.541 -7.348 3.712 1.00 0.00 H new ATOM 0 HB3 TYR A 31 0.209 -7.329 1.992 1.00 0.00 H new ATOM 0 HD1 TYR A 31 0.323 -10.026 4.624 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -1.893 -8.174 1.491 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -1.491 -11.648 4.948 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -3.709 -9.792 1.817 1.00 0.00 H new ATOM 0 HH TYR A 31 -4.449 -11.538 2.950 1.00 0.00 H new ATOM 437 N GLU A 32 3.525 -7.899 0.963 1.00 0.00 N ATOM 438 CA GLU A 32 4.490 -6.979 0.369 1.00 0.00 C ATOM 439 C GLU A 32 4.004 -6.460 -0.982 1.00 0.00 C ATOM 440 O GLU A 32 2.849 -6.657 -1.356 1.00 0.00 O ATOM 441 CB GLU A 32 5.847 -7.668 0.209 1.00 0.00 C ATOM 442 CG GLU A 32 6.970 -6.985 0.972 1.00 0.00 C ATOM 443 CD GLU A 32 6.680 -6.872 2.456 1.00 0.00 C ATOM 444 OE1 GLU A 32 6.030 -7.785 3.005 1.00 0.00 O ATOM 445 OE2 GLU A 32 7.103 -5.869 3.069 1.00 0.00 O ATOM 0 H GLU A 32 3.463 -8.804 0.497 1.00 0.00 H new ATOM 0 HA GLU A 32 4.597 -6.126 1.040 1.00 0.00 H new ATOM 0 HB2 GLU A 32 5.763 -8.700 0.549 1.00 0.00 H new ATOM 0 HB3 GLU A 32 6.106 -7.701 -0.849 1.00 0.00 H new ATOM 0 HG2 GLU A 32 7.895 -7.543 0.827 1.00 0.00 H new ATOM 0 HG3 GLU A 32 7.131 -5.989 0.560 1.00 0.00 H new ATOM 452 N GLY A 33 4.899 -5.792 -1.706 1.00 0.00 N ATOM 453 CA GLY A 33 4.551 -5.247 -3.007 1.00 0.00 C ATOM 454 C GLY A 33 4.577 -3.732 -3.025 1.00 0.00 C ATOM 455 O GLY A 33 5.043 -3.102 -2.076 1.00 0.00 O ATOM 0 H GLY A 33 5.861 -5.618 -1.414 1.00 0.00 H new ATOM 0 HA2 GLY A 33 5.246 -5.628 -3.755 1.00 0.00 H new ATOM 0 HA3 GLY A 33 3.557 -5.594 -3.289 1.00 0.00 H new ATOM 459 N VAL A 34 4.073 -3.144 -4.106 1.00 0.00 N ATOM 460 CA VAL A 34 4.036 -1.692 -4.237 1.00 0.00 C ATOM 461 C VAL A 34 2.740 -1.131 -3.666 1.00 0.00 C ATOM 462 O VAL A 34 2.703 -0.006 -3.166 1.00 0.00 O ATOM 463 CB VAL A 34 4.173 -1.254 -5.708 1.00 0.00 C ATOM 464 CG1 VAL A 34 5.581 -1.518 -6.216 1.00 0.00 C ATOM 465 CG2 VAL A 34 3.143 -1.963 -6.575 1.00 0.00 C ATOM 0 H VAL A 34 3.685 -3.650 -4.902 1.00 0.00 H new ATOM 0 HA VAL A 34 4.882 -1.298 -3.674 1.00 0.00 H new ATOM 0 HB VAL A 34 3.987 -0.182 -5.767 1.00 0.00 H new ATOM 0 HG11 VAL A 34 5.658 -1.202 -7.256 1.00 0.00 H new ATOM 0 HG12 VAL A 34 6.296 -0.958 -5.613 1.00 0.00 H new ATOM 0 HG13 VAL A 34 5.800 -2.583 -6.143 1.00 0.00 H new ATOM 0 HG21 VAL A 34 3.255 -1.641 -7.610 1.00 0.00 H new ATOM 0 HG22 VAL A 34 3.294 -3.041 -6.512 1.00 0.00 H new ATOM 0 HG23 VAL A 34 2.141 -1.716 -6.225 1.00 0.00 H new ATOM 475 N TYR A 35 1.680 -1.930 -3.735 1.00 0.00 N ATOM 476 CA TYR A 35 0.377 -1.528 -3.218 1.00 0.00 C ATOM 477 C TYR A 35 -0.162 -2.570 -2.247 1.00 0.00 C ATOM 478 O TYR A 35 -1.374 -2.733 -2.108 1.00 0.00 O ATOM 479 CB TYR A 35 -0.616 -1.323 -4.362 1.00 0.00 C ATOM 480 CG TYR A 35 -0.646 0.094 -4.891 1.00 0.00 C ATOM 481 CD1 TYR A 35 -0.678 1.176 -4.019 1.00 0.00 C ATOM 482 CD2 TYR A 35 -0.649 0.351 -6.255 1.00 0.00 C ATOM 483 CE1 TYR A 35 -0.712 2.473 -4.492 1.00 0.00 C ATOM 484 CE2 TYR A 35 -0.682 1.647 -6.736 1.00 0.00 C ATOM 485 CZ TYR A 35 -0.714 2.703 -5.851 1.00 0.00 C ATOM 486 OH TYR A 35 -0.747 3.995 -6.326 1.00 0.00 O ATOM 0 H TYR A 35 1.699 -2.863 -4.146 1.00 0.00 H new ATOM 0 HA TYR A 35 0.503 -0.585 -2.687 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -0.363 -2.001 -5.177 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -1.614 -1.595 -4.019 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -0.676 0.999 -2.954 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -0.625 -0.474 -6.951 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -0.737 3.303 -3.801 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -0.683 1.831 -7.800 1.00 0.00 H new ATOM 0 HH TYR A 35 -0.743 3.983 -7.306 1.00 0.00 H new ATOM 496 N CYS A 36 0.743 -3.275 -1.576 1.00 0.00 N ATOM 497 CA CYS A 36 0.350 -4.300 -0.620 1.00 0.00 C ATOM 498 C CYS A 36 -0.451 -5.398 -1.311 1.00 0.00 C ATOM 499 O CYS A 36 -1.672 -5.304 -1.432 1.00 0.00 O ATOM 500 CB CYS A 36 -0.480 -3.681 0.503 1.00 0.00 C ATOM 501 SG CYS A 36 0.495 -3.171 1.954 1.00 0.00 S ATOM 0 H CYS A 36 1.751 -3.155 -1.677 1.00 0.00 H new ATOM 0 HA CYS A 36 1.253 -4.740 -0.196 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.011 -2.813 0.112 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -1.235 -4.400 0.821 1.00 0.00 H new ATOM 506 N GLU A 37 0.241 -6.436 -1.768 1.00 0.00 N ATOM 507 CA GLU A 37 -0.417 -7.542 -2.452 1.00 0.00 C ATOM 508 C GLU A 37 0.585 -8.634 -2.819 1.00 0.00 C ATOM 509 O GLU A 37 0.541 -9.187 -3.918 1.00 0.00 O ATOM 510 CB GLU A 37 -1.123 -7.032 -3.710 1.00 0.00 C ATOM 511 CG GLU A 37 -0.279 -6.075 -4.536 1.00 0.00 C ATOM 512 CD GLU A 37 0.722 -6.792 -5.420 1.00 0.00 C ATOM 513 OE1 GLU A 37 0.347 -7.815 -6.032 1.00 0.00 O ATOM 514 OE2 GLU A 37 1.881 -6.332 -5.499 1.00 0.00 O ATOM 0 H GLU A 37 1.252 -6.534 -1.678 1.00 0.00 H new ATOM 0 HA GLU A 37 -1.155 -7.972 -1.775 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -1.403 -7.884 -4.330 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -2.047 -6.531 -3.420 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -0.933 -5.463 -5.157 1.00 0.00 H new ATOM 0 HG3 GLU A 37 0.252 -5.397 -3.868 1.00 0.00 H new ATOM 521 N ILE A 38 1.484 -8.942 -1.890 1.00 0.00 N ATOM 522 CA ILE A 38 2.494 -9.970 -2.115 1.00 0.00 C ATOM 523 C ILE A 38 2.777 -10.751 -0.836 1.00 0.00 C ATOM 524 O ILE A 38 1.863 -11.291 -0.212 1.00 0.00 O ATOM 525 CB ILE A 38 3.812 -9.363 -2.636 1.00 0.00 C ATOM 526 CG1 ILE A 38 3.540 -8.454 -3.837 1.00 0.00 C ATOM 527 CG2 ILE A 38 4.795 -10.464 -3.007 1.00 0.00 C ATOM 528 CD1 ILE A 38 3.055 -9.199 -5.063 1.00 0.00 C ATOM 0 H ILE A 38 1.534 -8.495 -0.975 1.00 0.00 H new ATOM 0 HA ILE A 38 2.093 -10.646 -2.870 1.00 0.00 H new ATOM 0 HB ILE A 38 4.256 -8.762 -1.843 1.00 0.00 H new ATOM 0 HG12 ILE A 38 2.796 -7.709 -3.557 1.00 0.00 H new ATOM 0 HG13 ILE A 38 4.453 -7.914 -4.088 1.00 0.00 H new ATOM 0 HG21 ILE A 38 5.720 -10.018 -3.373 1.00 0.00 H new ATOM 0 HG22 ILE A 38 5.008 -11.073 -2.128 1.00 0.00 H new ATOM 0 HG23 ILE A 38 4.362 -11.091 -3.786 1.00 0.00 H new ATOM 0 HD11 ILE A 38 2.883 -8.492 -5.874 1.00 0.00 H new ATOM 0 HD12 ILE A 38 3.808 -9.926 -5.369 1.00 0.00 H new ATOM 0 HD13 ILE A 38 2.125 -9.717 -4.830 1.00 0.00 H new TER 540 ILE A 38