USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=6 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+ -173:sc= 0 (180deg=-0.0222) USER MOD Single : A 3 ASN : amide:sc= -1.11 K(o=-1.1,f=-5.1!) USER MOD Single : A 7 SER OG : rot -37:sc= 0.441 USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 GLN : amide:sc= -0.219 K(o=-0.22,f=-2.2!) USER MOD Single : A 12 ASN : amide:sc= -0.276 K(o=-0.28,f=-1.5!) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 GLN : amide:sc= 0.563 K(o=0.56,f=0) USER MOD Single : A 28 MET CE :methyl -168:sc= -4.74 (180deg=-5.47!) 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 -5.579 10.691 -12.071 1.00 0.00 N ATOM 2 CA ASP A 1 -5.098 11.693 -11.127 1.00 0.00 C ATOM 3 C ASP A 1 -5.969 11.723 -9.876 1.00 0.00 C ATOM 4 O ASP A 1 -5.462 11.757 -8.755 1.00 0.00 O ATOM 5 CB ASP A 1 -5.079 13.075 -11.782 1.00 0.00 C ATOM 6 CG ASP A 1 -4.063 14.003 -11.146 1.00 0.00 C ATOM 7 OD1 ASP A 1 -3.054 13.499 -10.607 1.00 0.00 O ATOM 8 OD2 ASP A 1 -4.275 15.233 -11.187 1.00 0.00 O ATOM 0 H1 ASP A 1 -4.906 10.605 -12.859 1.00 0.00 H new ATOM 0 H2 ASP A 1 -5.667 9.774 -11.589 1.00 0.00 H new ATOM 0 H3 ASP A 1 -6.508 10.979 -12.439 1.00 0.00 H new ATOM 0 HA ASP A 1 -4.083 11.423 -10.836 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -4.855 12.968 -12.843 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -6.070 13.522 -11.709 1.00 0.00 H new ATOM 13 N VAL A 2 -7.283 11.709 -10.075 1.00 0.00 N ATOM 14 CA VAL A 2 -8.226 11.734 -8.964 1.00 0.00 C ATOM 15 C VAL A 2 -8.581 10.322 -8.512 1.00 0.00 C ATOM 16 O VAL A 2 -9.610 9.773 -8.906 1.00 0.00 O ATOM 17 CB VAL A 2 -9.518 12.480 -9.342 1.00 0.00 C ATOM 18 CG1 VAL A 2 -10.411 12.658 -8.123 1.00 0.00 C ATOM 19 CG2 VAL A 2 -9.193 13.826 -9.974 1.00 0.00 C ATOM 0 H VAL A 2 -7.719 11.680 -10.997 1.00 0.00 H new ATOM 0 HA VAL A 2 -7.737 12.262 -8.145 1.00 0.00 H new ATOM 0 HB VAL A 2 -10.059 11.881 -10.075 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -11.319 13.188 -8.411 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -10.674 11.680 -7.719 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -9.881 13.234 -7.364 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -10.119 14.339 -10.235 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -8.629 14.433 -9.266 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -8.598 13.671 -10.874 1.00 0.00 H new ATOM 29 N ASN A 3 -7.722 9.739 -7.681 1.00 0.00 N ATOM 30 CA ASN A 3 -7.946 8.389 -7.175 1.00 0.00 C ATOM 31 C ASN A 3 -6.934 8.040 -6.089 1.00 0.00 C ATOM 32 O ASN A 3 -5.940 7.362 -6.348 1.00 0.00 O ATOM 33 CB ASN A 3 -7.860 7.373 -8.315 1.00 0.00 C ATOM 34 CG ASN A 3 -6.547 7.458 -9.068 1.00 0.00 C ATOM 35 OD1 ASN A 3 -5.831 8.456 -8.981 1.00 0.00 O ATOM 36 ND2 ASN A 3 -6.224 6.408 -9.814 1.00 0.00 N ATOM 0 H ASN A 3 -6.866 10.180 -7.344 1.00 0.00 H new ATOM 0 HA ASN A 3 -8.945 8.352 -6.740 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -7.980 6.368 -7.912 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -8.685 7.539 -9.008 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -5.353 6.408 -10.344 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -6.847 5.602 -9.857 1.00 0.00 H new ATOM 43 N GLU A 4 -7.194 8.509 -4.873 1.00 0.00 N ATOM 44 CA GLU A 4 -6.306 8.247 -3.746 1.00 0.00 C ATOM 45 C GLU A 4 -7.029 7.467 -2.653 1.00 0.00 C ATOM 46 O GLU A 4 -6.655 6.340 -2.329 1.00 0.00 O ATOM 47 CB GLU A 4 -5.767 9.562 -3.178 1.00 0.00 C ATOM 48 CG GLU A 4 -4.492 10.039 -3.854 1.00 0.00 C ATOM 49 CD GLU A 4 -4.447 11.547 -4.014 1.00 0.00 C ATOM 50 OE1 GLU A 4 -5.424 12.117 -4.543 1.00 0.00 O ATOM 51 OE2 GLU A 4 -3.435 12.157 -3.609 1.00 0.00 O ATOM 0 H GLU A 4 -8.012 9.072 -4.643 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.472 7.645 -4.106 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.532 10.332 -3.279 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -5.578 9.437 -2.112 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -3.631 9.713 -3.270 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -4.407 9.570 -4.834 1.00 0.00 H new ATOM 58 N CYS A 5 -8.069 8.075 -2.090 1.00 0.00 N ATOM 59 CA CYS A 5 -8.847 7.437 -1.034 1.00 0.00 C ATOM 60 C CYS A 5 -10.315 7.318 -1.431 1.00 0.00 C ATOM 61 O CYS A 5 -11.197 7.260 -0.575 1.00 0.00 O ATOM 62 CB CYS A 5 -8.725 8.232 0.268 1.00 0.00 C ATOM 63 SG CYS A 5 -7.126 8.029 1.116 1.00 0.00 S ATOM 0 H CYS A 5 -8.392 9.008 -2.347 1.00 0.00 H new ATOM 0 HA CYS A 5 -8.448 6.434 -0.882 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -8.877 9.289 0.051 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -9.524 7.927 0.944 1.00 0.00 H new ATOM 68 N ILE A 6 -10.573 7.283 -2.735 1.00 0.00 N ATOM 69 CA ILE A 6 -11.935 7.171 -3.240 1.00 0.00 C ATOM 70 C ILE A 6 -12.204 5.775 -3.792 1.00 0.00 C ATOM 71 O ILE A 6 -13.302 5.239 -3.648 1.00 0.00 O ATOM 72 CB ILE A 6 -12.213 8.216 -4.341 1.00 0.00 C ATOM 73 CG1 ILE A 6 -13.684 8.171 -4.763 1.00 0.00 C ATOM 74 CG2 ILE A 6 -11.304 7.983 -5.540 1.00 0.00 C ATOM 75 CD1 ILE A 6 -14.285 9.538 -5.002 1.00 0.00 C ATOM 0 H ILE A 6 -9.857 7.331 -3.460 1.00 0.00 H new ATOM 0 HA ILE A 6 -12.603 7.357 -2.399 1.00 0.00 H new ATOM 0 HB ILE A 6 -12.001 9.206 -3.938 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -13.775 7.579 -5.674 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -14.260 7.660 -3.992 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -11.514 8.729 -6.306 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -10.263 8.066 -5.229 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -11.484 6.987 -5.945 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -15.329 9.430 -5.298 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -14.226 10.126 -4.086 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -13.734 10.044 -5.794 1.00 0.00 H new ATOM 87 N SER A 7 -11.192 5.189 -4.426 1.00 0.00 N ATOM 88 CA SER A 7 -11.319 3.854 -5.000 1.00 0.00 C ATOM 89 C SER A 7 -10.273 2.896 -4.428 1.00 0.00 C ATOM 90 O SER A 7 -10.263 1.711 -4.760 1.00 0.00 O ATOM 91 CB SER A 7 -11.183 3.920 -6.523 1.00 0.00 C ATOM 92 OG SER A 7 -11.474 2.665 -7.115 1.00 0.00 O ATOM 0 H SER A 7 -10.276 5.618 -4.555 1.00 0.00 H new ATOM 0 HA SER A 7 -12.306 3.473 -4.739 1.00 0.00 H new ATOM 0 HB2 SER A 7 -11.858 4.678 -6.919 1.00 0.00 H new ATOM 0 HB3 SER A 7 -10.171 4.225 -6.788 1.00 0.00 H new ATOM 0 HG SER A 7 -11.136 1.946 -6.541 1.00 0.00 H new ATOM 98 N ASN A 8 -9.395 3.409 -3.569 1.00 0.00 N ATOM 99 CA ASN A 8 -8.353 2.587 -2.962 1.00 0.00 C ATOM 100 C ASN A 8 -7.444 1.985 -4.035 1.00 0.00 C ATOM 101 O ASN A 8 -7.822 1.028 -4.709 1.00 0.00 O ATOM 102 CB ASN A 8 -8.980 1.472 -2.125 1.00 0.00 C ATOM 103 CG ASN A 8 -9.633 1.995 -0.861 1.00 0.00 C ATOM 104 OD1 ASN A 8 -10.772 2.462 -0.883 1.00 0.00 O ATOM 105 ND2 ASN A 8 -8.912 1.920 0.252 1.00 0.00 N ATOM 0 H ASN A 8 -9.385 4.387 -3.279 1.00 0.00 H new ATOM 0 HA ASN A 8 -7.750 3.223 -2.314 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -9.724 0.946 -2.724 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -8.212 0.745 -1.860 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -9.299 2.257 1.134 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -7.972 1.525 0.225 1.00 0.00 H new ATOM 112 N PRO A 9 -6.230 2.541 -4.209 1.00 0.00 N ATOM 113 CA PRO A 9 -5.278 2.049 -5.210 1.00 0.00 C ATOM 114 C PRO A 9 -4.723 0.667 -4.871 1.00 0.00 C ATOM 115 O PRO A 9 -4.051 0.045 -5.693 1.00 0.00 O ATOM 116 CB PRO A 9 -4.158 3.092 -5.185 1.00 0.00 C ATOM 117 CG PRO A 9 -4.238 3.702 -3.831 1.00 0.00 C ATOM 118 CD PRO A 9 -5.693 3.687 -3.453 1.00 0.00 C ATOM 0 HA PRO A 9 -5.750 1.930 -6.185 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -3.185 2.632 -5.355 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -4.297 3.841 -5.965 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -3.643 3.137 -3.113 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -3.848 4.720 -3.838 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.828 3.559 -2.379 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -6.189 4.618 -3.728 1.00 0.00 H new ATOM 126 N CYS A 10 -5.009 0.187 -3.662 1.00 0.00 N ATOM 127 CA CYS A 10 -4.534 -1.127 -3.235 1.00 0.00 C ATOM 128 C CYS A 10 -5.030 -2.213 -4.191 1.00 0.00 C ATOM 129 O CYS A 10 -5.494 -1.914 -5.291 1.00 0.00 O ATOM 130 CB CYS A 10 -4.996 -1.427 -1.807 1.00 0.00 C ATOM 131 SG CYS A 10 -4.698 -0.077 -0.614 1.00 0.00 S ATOM 0 H CYS A 10 -5.563 0.685 -2.965 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.444 -1.119 -3.253 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -6.063 -1.651 -1.823 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.487 -2.324 -1.455 1.00 0.00 H new ATOM 136 N GLN A 11 -4.925 -3.473 -3.776 1.00 0.00 N ATOM 137 CA GLN A 11 -5.362 -4.584 -4.618 1.00 0.00 C ATOM 138 C GLN A 11 -6.182 -5.604 -3.834 1.00 0.00 C ATOM 139 O GLN A 11 -7.204 -6.092 -4.317 1.00 0.00 O ATOM 140 CB GLN A 11 -4.151 -5.270 -5.256 1.00 0.00 C ATOM 141 CG GLN A 11 -3.920 -4.873 -6.705 1.00 0.00 C ATOM 142 CD GLN A 11 -4.340 -5.953 -7.681 1.00 0.00 C ATOM 143 OE1 GLN A 11 -4.929 -6.963 -7.293 1.00 0.00 O ATOM 144 NE2 GLN A 11 -4.039 -5.746 -8.958 1.00 0.00 N ATOM 0 H GLN A 11 -4.545 -3.749 -2.871 1.00 0.00 H new ATOM 0 HA GLN A 11 -6.002 -4.172 -5.398 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -3.260 -5.029 -4.676 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -4.285 -6.350 -5.201 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -4.474 -3.959 -6.920 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -2.864 -4.647 -6.852 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -3.550 -4.895 -9.235 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -4.297 -6.438 -9.661 1.00 0.00 H new ATOM 153 N ASN A 12 -5.728 -5.932 -2.631 1.00 0.00 N ATOM 154 CA ASN A 12 -6.426 -6.904 -1.796 1.00 0.00 C ATOM 155 C ASN A 12 -7.467 -6.222 -0.910 1.00 0.00 C ATOM 156 O ASN A 12 -8.637 -6.128 -1.278 1.00 0.00 O ATOM 157 CB ASN A 12 -5.424 -7.688 -0.941 1.00 0.00 C ATOM 158 CG ASN A 12 -5.173 -9.084 -1.477 1.00 0.00 C ATOM 159 OD1 ASN A 12 -6.045 -9.688 -2.101 1.00 0.00 O ATOM 160 ND2 ASN A 12 -3.974 -9.604 -1.236 1.00 0.00 N ATOM 0 H ASN A 12 -4.884 -5.542 -2.212 1.00 0.00 H new ATOM 0 HA ASN A 12 -6.948 -7.601 -2.452 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -4.481 -7.143 -0.900 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -5.798 -7.756 0.081 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -3.747 -10.540 -1.573 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -3.281 -9.067 -0.714 1.00 0.00 H new ATOM 167 N ASP A 13 -7.036 -5.747 0.254 1.00 0.00 N ATOM 168 CA ASP A 13 -7.938 -5.073 1.182 1.00 0.00 C ATOM 169 C ASP A 13 -7.188 -4.033 2.005 1.00 0.00 C ATOM 170 O ASP A 13 -7.570 -3.728 3.136 1.00 0.00 O ATOM 171 CB ASP A 13 -8.606 -6.092 2.108 1.00 0.00 C ATOM 172 CG ASP A 13 -7.599 -6.864 2.940 1.00 0.00 C ATOM 173 OD1 ASP A 13 -6.491 -7.133 2.432 1.00 0.00 O ATOM 174 OD2 ASP A 13 -7.921 -7.201 4.099 1.00 0.00 O ATOM 0 H ASP A 13 -6.071 -5.816 0.577 1.00 0.00 H new ATOM 0 HA ASP A 13 -8.707 -4.565 0.601 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -9.301 -5.576 2.770 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -9.193 -6.791 1.512 1.00 0.00 H new ATOM 179 N ALA A 14 -6.117 -3.495 1.432 1.00 0.00 N ATOM 180 CA ALA A 14 -5.310 -2.493 2.114 1.00 0.00 C ATOM 181 C ALA A 14 -5.995 -1.132 2.105 1.00 0.00 C ATOM 182 O ALA A 14 -6.826 -0.848 1.243 1.00 0.00 O ATOM 183 CB ALA A 14 -3.936 -2.398 1.469 1.00 0.00 C ATOM 0 H ALA A 14 -5.789 -3.737 0.497 1.00 0.00 H new ATOM 0 HA ALA A 14 -5.194 -2.802 3.153 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -3.342 -1.646 1.988 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.436 -3.364 1.535 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -4.044 -2.116 0.422 1.00 0.00 H new ATOM 189 N THR A 15 -5.640 -0.291 3.072 1.00 0.00 N ATOM 190 CA THR A 15 -6.218 1.043 3.177 1.00 0.00 C ATOM 191 C THR A 15 -5.328 2.073 2.489 1.00 0.00 C ATOM 192 O THR A 15 -4.267 1.738 1.963 1.00 0.00 O ATOM 193 CB THR A 15 -6.416 1.424 4.644 1.00 0.00 C ATOM 194 OG1 THR A 15 -6.542 0.266 5.451 1.00 0.00 O ATOM 195 CG2 THR A 15 -7.640 2.282 4.880 1.00 0.00 C ATOM 0 H THR A 15 -4.954 -0.511 3.794 1.00 0.00 H new ATOM 0 HA THR A 15 -7.188 1.032 2.679 1.00 0.00 H new ATOM 0 HB THR A 15 -5.531 2.000 4.914 1.00 0.00 H new ATOM 0 HG1 THR A 15 -6.666 0.531 6.386 1.00 0.00 H new ATOM 0 HG21 THR A 15 -7.721 2.516 5.941 1.00 0.00 H new ATOM 0 HG22 THR A 15 -7.551 3.207 4.310 1.00 0.00 H new ATOM 0 HG23 THR A 15 -8.530 1.742 4.559 1.00 0.00 H new ATOM 203 N CYS A 16 -5.766 3.328 2.495 1.00 0.00 N ATOM 204 CA CYS A 16 -5.008 4.405 1.871 1.00 0.00 C ATOM 205 C CYS A 16 -4.346 5.287 2.924 1.00 0.00 C ATOM 206 O CYS A 16 -4.920 5.546 3.982 1.00 0.00 O ATOM 207 CB CYS A 16 -5.919 5.250 0.979 1.00 0.00 C ATOM 208 SG CYS A 16 -7.219 6.151 1.882 1.00 0.00 S ATOM 0 H CYS A 16 -6.642 3.624 2.925 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.227 3.956 1.257 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -5.308 5.968 0.431 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -6.389 4.601 0.240 1.00 0.00 H new ATOM 213 N LEU A 17 -3.135 5.746 2.628 1.00 0.00 N ATOM 214 CA LEU A 17 -2.394 6.599 3.549 1.00 0.00 C ATOM 215 C LEU A 17 -1.692 7.728 2.800 1.00 0.00 C ATOM 216 O LEU A 17 -0.534 7.597 2.403 1.00 0.00 O ATOM 217 CB LEU A 17 -1.372 5.772 4.334 1.00 0.00 C ATOM 218 CG LEU A 17 -1.375 6.004 5.847 1.00 0.00 C ATOM 219 CD1 LEU A 17 -2.243 4.967 6.544 1.00 0.00 C ATOM 220 CD2 LEU A 17 0.045 5.967 6.395 1.00 0.00 C ATOM 0 H LEU A 17 -2.646 5.541 1.757 1.00 0.00 H new ATOM 0 HA LEU A 17 -3.104 7.041 4.248 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -1.559 4.715 4.144 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -0.376 5.993 3.950 1.00 0.00 H new ATOM 0 HG LEU A 17 -1.794 6.991 6.043 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -2.233 5.147 7.619 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -3.265 5.040 6.173 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -1.853 3.970 6.340 1.00 0.00 H new ATOM 0 HD21 LEU A 17 0.024 6.134 7.472 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.490 4.994 6.187 1.00 0.00 H new ATOM 0 HD23 LEU A 17 0.639 6.747 5.919 1.00 0.00 H new ATOM 232 N ASP A 18 -2.402 8.836 2.610 1.00 0.00 N ATOM 233 CA ASP A 18 -1.850 9.992 1.909 1.00 0.00 C ATOM 234 C ASP A 18 -1.978 11.252 2.759 1.00 0.00 C ATOM 235 O ASP A 18 -2.873 12.069 2.543 1.00 0.00 O ATOM 236 CB ASP A 18 -2.566 10.194 0.574 1.00 0.00 C ATOM 237 CG ASP A 18 -1.756 11.034 -0.396 1.00 0.00 C ATOM 238 OD1 ASP A 18 -1.632 12.254 -0.161 1.00 0.00 O ATOM 239 OD2 ASP A 18 -1.248 10.473 -1.388 1.00 0.00 O ATOM 0 H ASP A 18 -3.362 8.958 2.932 1.00 0.00 H new ATOM 0 HA ASP A 18 -0.793 9.803 1.723 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -2.772 9.222 0.125 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -3.529 10.674 0.750 1.00 0.00 H new ATOM 244 N GLN A 19 -1.080 11.402 3.725 1.00 0.00 N ATOM 245 CA GLN A 19 -1.098 12.565 4.606 1.00 0.00 C ATOM 246 C GLN A 19 0.306 12.915 5.092 1.00 0.00 C ATOM 247 O GLN A 19 0.471 13.519 6.152 1.00 0.00 O ATOM 248 CB GLN A 19 -2.014 12.305 5.804 1.00 0.00 C ATOM 249 CG GLN A 19 -1.615 11.089 6.624 1.00 0.00 C ATOM 250 CD GLN A 19 -2.127 11.156 8.049 1.00 0.00 C ATOM 251 OE1 GLN A 19 -3.244 10.726 8.340 1.00 0.00 O ATOM 252 NE2 GLN A 19 -1.311 11.696 8.947 1.00 0.00 N ATOM 0 H GLN A 19 -0.332 10.736 3.919 1.00 0.00 H new ATOM 0 HA GLN A 19 -1.481 13.411 4.035 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -2.013 13.184 6.449 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -3.036 12.173 5.447 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -2.001 10.189 6.145 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -0.528 11.003 6.635 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -0.394 12.039 8.661 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -1.601 11.767 9.922 1.00 0.00 H new ATOM 261 N ILE A 20 1.313 12.534 4.314 1.00 0.00 N ATOM 262 CA ILE A 20 2.699 12.812 4.672 1.00 0.00 C ATOM 263 C ILE A 20 3.563 12.975 3.426 1.00 0.00 C ATOM 264 O ILE A 20 4.726 12.570 3.407 1.00 0.00 O ATOM 265 CB ILE A 20 3.288 11.692 5.551 1.00 0.00 C ATOM 266 CG1 ILE A 20 3.090 10.332 4.882 1.00 0.00 C ATOM 267 CG2 ILE A 20 2.645 11.709 6.930 1.00 0.00 C ATOM 268 CD1 ILE A 20 4.067 9.278 5.357 1.00 0.00 C ATOM 0 H ILE A 20 1.196 12.033 3.433 1.00 0.00 H new ATOM 0 HA ILE A 20 2.701 13.744 5.238 1.00 0.00 H new ATOM 0 HB ILE A 20 4.358 11.866 5.668 1.00 0.00 H new ATOM 0 HG12 ILE A 20 2.074 9.987 5.073 1.00 0.00 H new ATOM 0 HG13 ILE A 20 3.190 10.449 3.803 1.00 0.00 H new ATOM 0 HG21 ILE A 20 3.071 10.912 7.540 1.00 0.00 H new ATOM 0 HG22 ILE A 20 2.833 12.671 7.407 1.00 0.00 H new ATOM 0 HG23 ILE A 20 1.570 11.556 6.832 1.00 0.00 H new ATOM 0 HD11 ILE A 20 3.868 8.339 4.841 1.00 0.00 H new ATOM 0 HD12 ILE A 20 5.085 9.602 5.142 1.00 0.00 H new ATOM 0 HD13 ILE A 20 3.952 9.133 6.431 1.00 0.00 H new ATOM 280 N GLY A 21 2.986 13.567 2.385 1.00 0.00 N ATOM 281 CA GLY A 21 3.716 13.768 1.147 1.00 0.00 C ATOM 282 C GLY A 21 4.013 12.465 0.425 1.00 0.00 C ATOM 283 O GLY A 21 4.779 12.445 -0.537 1.00 0.00 O ATOM 0 H GLY A 21 2.026 13.911 2.377 1.00 0.00 H new ATOM 0 HA2 GLY A 21 3.138 14.419 0.491 1.00 0.00 H new ATOM 0 HA3 GLY A 21 4.653 14.282 1.362 1.00 0.00 H new ATOM 287 N GLU A 22 3.407 11.376 0.890 1.00 0.00 N ATOM 288 CA GLU A 22 3.612 10.068 0.282 1.00 0.00 C ATOM 289 C GLU A 22 2.372 9.196 0.447 1.00 0.00 C ATOM 290 O GLU A 22 1.618 9.348 1.407 1.00 0.00 O ATOM 291 CB GLU A 22 4.827 9.377 0.907 1.00 0.00 C ATOM 292 CG GLU A 22 5.049 7.959 0.404 1.00 0.00 C ATOM 293 CD GLU A 22 6.514 7.571 0.382 1.00 0.00 C ATOM 294 OE1 GLU A 22 7.311 8.295 -0.251 1.00 0.00 O ATOM 295 OE2 GLU A 22 6.865 6.543 0.999 1.00 0.00 O ATOM 0 H GLU A 22 2.770 11.375 1.687 1.00 0.00 H new ATOM 0 HA GLU A 22 3.795 10.211 -0.783 1.00 0.00 H new ATOM 0 HB2 GLU A 22 5.718 9.970 0.700 1.00 0.00 H new ATOM 0 HB3 GLU A 22 4.704 9.354 1.990 1.00 0.00 H new ATOM 0 HG2 GLU A 22 4.502 7.262 1.039 1.00 0.00 H new ATOM 0 HG3 GLU A 22 4.637 7.865 -0.601 1.00 0.00 H new ATOM 302 N PHE A 23 2.169 8.280 -0.494 1.00 0.00 N ATOM 303 CA PHE A 23 1.020 7.383 -0.448 1.00 0.00 C ATOM 304 C PHE A 23 1.472 5.932 -0.331 1.00 0.00 C ATOM 305 O PHE A 23 2.373 5.492 -1.045 1.00 0.00 O ATOM 306 CB PHE A 23 0.154 7.564 -1.696 1.00 0.00 C ATOM 307 CG PHE A 23 -1.144 6.807 -1.645 1.00 0.00 C ATOM 308 CD1 PHE A 23 -1.157 5.419 -1.633 1.00 0.00 C ATOM 309 CD2 PHE A 23 -2.352 7.484 -1.602 1.00 0.00 C ATOM 310 CE1 PHE A 23 -2.349 4.726 -1.578 1.00 0.00 C ATOM 311 CE2 PHE A 23 -3.548 6.794 -1.550 1.00 0.00 C ATOM 312 CZ PHE A 23 -3.546 5.413 -1.537 1.00 0.00 C ATOM 0 H PHE A 23 2.783 8.139 -1.296 1.00 0.00 H new ATOM 0 HA PHE A 23 0.428 7.633 0.432 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -0.059 8.625 -1.829 1.00 0.00 H new ATOM 0 HB3 PHE A 23 0.719 7.240 -2.570 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -0.224 4.876 -1.667 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -2.359 8.564 -1.609 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -2.346 3.646 -1.567 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -4.483 7.334 -1.520 1.00 0.00 H new ATOM 0 HZ PHE A 23 -4.479 4.871 -1.495 1.00 0.00 H new ATOM 322 N GLN A 24 0.840 5.192 0.574 1.00 0.00 N ATOM 323 CA GLN A 24 1.178 3.788 0.781 1.00 0.00 C ATOM 324 C GLN A 24 -0.037 2.993 1.251 1.00 0.00 C ATOM 325 O GLN A 24 -0.818 3.464 2.079 1.00 0.00 O ATOM 326 CB GLN A 24 2.311 3.663 1.801 1.00 0.00 C ATOM 327 CG GLN A 24 2.880 2.258 1.911 1.00 0.00 C ATOM 328 CD GLN A 24 3.037 1.804 3.349 1.00 0.00 C ATOM 329 OE1 GLN A 24 3.717 2.451 4.145 1.00 0.00 O ATOM 330 NE2 GLN A 24 2.408 0.685 3.689 1.00 0.00 N ATOM 0 H GLN A 24 0.093 5.540 1.175 1.00 0.00 H new ATOM 0 HA GLN A 24 1.507 3.376 -0.173 1.00 0.00 H new ATOM 0 HB2 GLN A 24 3.112 4.350 1.527 1.00 0.00 H new ATOM 0 HB3 GLN A 24 1.944 3.975 2.779 1.00 0.00 H new ATOM 0 HG2 GLN A 24 2.227 1.563 1.384 1.00 0.00 H new ATOM 0 HG3 GLN A 24 3.850 2.223 1.415 1.00 0.00 H new ATOM 0 HE21 GLN A 24 1.855 0.180 2.996 1.00 0.00 H new ATOM 0 HE22 GLN A 24 2.478 0.330 4.643 1.00 0.00 H new ATOM 339 N CYS A 25 -0.186 1.781 0.724 1.00 0.00 N ATOM 340 CA CYS A 25 -1.300 0.915 1.096 1.00 0.00 C ATOM 341 C CYS A 25 -0.919 0.046 2.291 1.00 0.00 C ATOM 342 O CYS A 25 0.161 -0.540 2.320 1.00 0.00 O ATOM 343 CB CYS A 25 -1.700 0.021 -0.084 1.00 0.00 C ATOM 344 SG CYS A 25 -2.939 0.751 -1.207 1.00 0.00 S ATOM 0 H CYS A 25 0.451 1.376 0.038 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.147 1.545 1.368 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.806 -0.220 -0.659 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.092 -0.919 0.306 1.00 0.00 H new ATOM 349 N ILE A 26 -1.809 -0.037 3.275 1.00 0.00 N ATOM 350 CA ILE A 26 -1.552 -0.842 4.465 1.00 0.00 C ATOM 351 C ILE A 26 -2.112 -2.248 4.299 1.00 0.00 C ATOM 352 O ILE A 26 -3.310 -2.426 4.087 1.00 0.00 O ATOM 353 CB ILE A 26 -2.161 -0.206 5.728 1.00 0.00 C ATOM 354 CG1 ILE A 26 -1.758 1.266 5.831 1.00 0.00 C ATOM 355 CG2 ILE A 26 -1.716 -0.972 6.965 1.00 0.00 C ATOM 356 CD1 ILE A 26 -0.270 1.472 6.007 1.00 0.00 C ATOM 0 H ILE A 26 -2.710 0.441 3.273 1.00 0.00 H new ATOM 0 HA ILE A 26 -0.470 -0.889 4.585 1.00 0.00 H new ATOM 0 HB ILE A 26 -3.248 -0.258 5.659 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -2.085 1.788 4.932 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -2.282 1.720 6.672 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -2.152 -0.514 7.853 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -2.048 -2.008 6.891 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -0.629 -0.944 7.039 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -0.056 2.539 6.073 1.00 0.00 H new ATOM 0 HD12 ILE A 26 0.060 0.978 6.921 1.00 0.00 H new ATOM 0 HD13 ILE A 26 0.259 1.048 5.154 1.00 0.00 H new ATOM 368 N CYS A 27 -1.238 -3.245 4.393 1.00 0.00 N ATOM 369 CA CYS A 27 -1.649 -4.637 4.243 1.00 0.00 C ATOM 370 C CYS A 27 -1.442 -5.421 5.537 1.00 0.00 C ATOM 371 O CYS A 27 -1.231 -4.839 6.601 1.00 0.00 O ATOM 372 CB CYS A 27 -0.875 -5.292 3.094 1.00 0.00 C ATOM 373 SG CYS A 27 0.932 -5.067 3.184 1.00 0.00 S ATOM 0 H CYS A 27 -0.242 -3.116 4.572 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.714 -4.652 4.012 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.097 -6.359 3.084 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.234 -4.883 2.150 1.00 0.00 H new ATOM 378 N MET A 28 -1.512 -6.747 5.437 1.00 0.00 N ATOM 379 CA MET A 28 -1.344 -7.616 6.595 1.00 0.00 C ATOM 380 C MET A 28 0.122 -7.997 6.791 1.00 0.00 C ATOM 381 O MET A 28 0.876 -8.118 5.826 1.00 0.00 O ATOM 382 CB MET A 28 -2.187 -8.884 6.422 1.00 0.00 C ATOM 383 CG MET A 28 -3.376 -8.954 7.363 1.00 0.00 C ATOM 384 SD MET A 28 -3.592 -10.590 8.094 1.00 0.00 S ATOM 385 CE MET A 28 -2.078 -10.742 9.039 1.00 0.00 C ATOM 0 H MET A 28 -1.685 -7.242 4.562 1.00 0.00 H new ATOM 0 HA MET A 28 -1.678 -7.071 7.478 1.00 0.00 H new ATOM 0 HB2 MET A 28 -2.544 -8.936 5.394 1.00 0.00 H new ATOM 0 HB3 MET A 28 -1.554 -9.756 6.584 1.00 0.00 H new ATOM 0 HG2 MET A 28 -3.248 -8.219 8.158 1.00 0.00 H new ATOM 0 HG3 MET A 28 -4.281 -8.681 6.819 1.00 0.00 H new ATOM 0 HE1 MET A 28 -1.960 -11.772 9.374 1.00 0.00 H new ATOM 0 HE2 MET A 28 -1.229 -10.465 8.414 1.00 0.00 H new ATOM 0 HE3 MET A 28 -2.122 -10.082 9.905 1.00 0.00 H new ATOM 395 N PRO A 29 0.544 -8.203 8.053 1.00 0.00 N ATOM 396 CA PRO A 29 1.920 -8.585 8.377 1.00 0.00 C ATOM 397 C PRO A 29 2.387 -9.779 7.552 1.00 0.00 C ATOM 398 O PRO A 29 2.153 -10.931 7.919 1.00 0.00 O ATOM 399 CB PRO A 29 1.863 -8.949 9.871 1.00 0.00 C ATOM 400 CG PRO A 29 0.410 -9.022 10.212 1.00 0.00 C ATOM 401 CD PRO A 29 -0.284 -8.095 9.259 1.00 0.00 C ATOM 0 HA PRO A 29 2.627 -7.785 8.157 1.00 0.00 H new ATOM 0 HB2 PRO A 29 2.359 -9.901 10.062 1.00 0.00 H new ATOM 0 HB3 PRO A 29 2.371 -8.198 10.477 1.00 0.00 H new ATOM 0 HG2 PRO A 29 0.035 -10.040 10.109 1.00 0.00 H new ATOM 0 HG3 PRO A 29 0.236 -8.722 11.245 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -1.314 -8.400 9.073 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -0.318 -7.074 9.638 1.00 0.00 H new ATOM 409 N GLY A 30 3.038 -9.493 6.432 1.00 0.00 N ATOM 410 CA GLY A 30 3.519 -10.547 5.560 1.00 0.00 C ATOM 411 C GLY A 30 3.166 -10.298 4.104 1.00 0.00 C ATOM 412 O GLY A 30 3.633 -11.009 3.215 1.00 0.00 O ATOM 0 H GLY A 30 3.242 -8.547 6.111 1.00 0.00 H new ATOM 0 HA2 GLY A 30 4.601 -10.632 5.660 1.00 0.00 H new ATOM 0 HA3 GLY A 30 3.094 -11.499 5.877 1.00 0.00 H new ATOM 416 N TYR A 31 2.341 -9.282 3.863 1.00 0.00 N ATOM 417 CA TYR A 31 1.925 -8.934 2.510 1.00 0.00 C ATOM 418 C TYR A 31 2.896 -7.928 1.896 1.00 0.00 C ATOM 419 O TYR A 31 3.106 -6.845 2.441 1.00 0.00 O ATOM 420 CB TYR A 31 0.508 -8.350 2.530 1.00 0.00 C ATOM 421 CG TYR A 31 -0.592 -9.371 2.758 1.00 0.00 C ATOM 422 CD1 TYR A 31 -0.303 -10.714 2.977 1.00 0.00 C ATOM 423 CD2 TYR A 31 -1.928 -8.984 2.754 1.00 0.00 C ATOM 424 CE1 TYR A 31 -1.310 -11.638 3.182 1.00 0.00 C ATOM 425 CE2 TYR A 31 -2.939 -9.902 2.958 1.00 0.00 C ATOM 426 CZ TYR A 31 -2.625 -11.227 3.172 1.00 0.00 C ATOM 427 OH TYR A 31 -3.630 -12.144 3.376 1.00 0.00 O ATOM 0 H TYR A 31 1.947 -8.685 4.590 1.00 0.00 H new ATOM 0 HA TYR A 31 1.929 -9.838 1.901 1.00 0.00 H new ATOM 0 HB2 TYR A 31 0.452 -7.594 3.313 1.00 0.00 H new ATOM 0 HB3 TYR A 31 0.325 -7.843 1.583 1.00 0.00 H new ATOM 0 HD1 TYR A 31 0.726 -11.040 2.987 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -2.179 -7.947 2.588 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -1.067 -12.677 3.349 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -3.971 -9.583 2.950 1.00 0.00 H new ATOM 0 HH TYR A 31 -4.498 -11.691 3.339 1.00 0.00 H new ATOM 437 N GLU A 32 3.492 -8.294 0.765 1.00 0.00 N ATOM 438 CA GLU A 32 4.446 -7.421 0.088 1.00 0.00 C ATOM 439 C GLU A 32 3.846 -6.835 -1.189 1.00 0.00 C ATOM 440 O GLU A 32 2.634 -6.892 -1.399 1.00 0.00 O ATOM 441 CB GLU A 32 5.726 -8.192 -0.243 1.00 0.00 C ATOM 442 CG GLU A 32 6.228 -9.057 0.902 1.00 0.00 C ATOM 443 CD GLU A 32 7.723 -9.297 0.839 1.00 0.00 C ATOM 444 OE1 GLU A 32 8.438 -8.448 0.265 1.00 0.00 O ATOM 445 OE2 GLU A 32 8.182 -10.334 1.364 1.00 0.00 O ATOM 0 H GLU A 32 3.332 -9.187 0.299 1.00 0.00 H new ATOM 0 HA GLU A 32 4.686 -6.599 0.762 1.00 0.00 H new ATOM 0 HB2 GLU A 32 5.545 -8.824 -1.113 1.00 0.00 H new ATOM 0 HB3 GLU A 32 6.506 -7.483 -0.521 1.00 0.00 H new ATOM 0 HG2 GLU A 32 5.980 -8.579 1.850 1.00 0.00 H new ATOM 0 HG3 GLU A 32 5.709 -10.015 0.883 1.00 0.00 H new ATOM 452 N GLY A 33 4.703 -6.273 -2.037 1.00 0.00 N ATOM 453 CA GLY A 33 4.242 -5.684 -3.281 1.00 0.00 C ATOM 454 C GLY A 33 4.469 -4.186 -3.332 1.00 0.00 C ATOM 455 O GLY A 33 5.200 -3.635 -2.509 1.00 0.00 O ATOM 0 H GLY A 33 5.710 -6.215 -1.884 1.00 0.00 H new ATOM 0 HA2 GLY A 33 4.760 -6.155 -4.116 1.00 0.00 H new ATOM 0 HA3 GLY A 33 3.179 -5.892 -3.406 1.00 0.00 H new ATOM 459 N VAL A 34 3.840 -3.525 -4.298 1.00 0.00 N ATOM 460 CA VAL A 34 3.976 -2.081 -4.448 1.00 0.00 C ATOM 461 C VAL A 34 2.912 -1.350 -3.639 1.00 0.00 C ATOM 462 O VAL A 34 3.197 -0.361 -2.963 1.00 0.00 O ATOM 463 CB VAL A 34 3.872 -1.652 -5.926 1.00 0.00 C ATOM 464 CG1 VAL A 34 4.964 -2.313 -6.752 1.00 0.00 C ATOM 465 CG2 VAL A 34 2.496 -1.980 -6.489 1.00 0.00 C ATOM 0 H VAL A 34 3.232 -3.966 -4.988 1.00 0.00 H new ATOM 0 HA VAL A 34 4.965 -1.814 -4.075 1.00 0.00 H new ATOM 0 HB VAL A 34 4.009 -0.572 -5.978 1.00 0.00 H new ATOM 0 HG11 VAL A 34 4.874 -1.998 -7.792 1.00 0.00 H new ATOM 0 HG12 VAL A 34 5.940 -2.019 -6.367 1.00 0.00 H new ATOM 0 HG13 VAL A 34 4.861 -3.396 -6.691 1.00 0.00 H new ATOM 0 HG21 VAL A 34 2.446 -1.668 -7.532 1.00 0.00 H new ATOM 0 HG22 VAL A 34 2.322 -3.054 -6.422 1.00 0.00 H new ATOM 0 HG23 VAL A 34 1.733 -1.453 -5.916 1.00 0.00 H new ATOM 475 N TYR A 35 1.682 -1.851 -3.707 1.00 0.00 N ATOM 476 CA TYR A 35 0.570 -1.255 -2.978 1.00 0.00 C ATOM 477 C TYR A 35 0.067 -2.192 -1.887 1.00 0.00 C ATOM 478 O TYR A 35 -1.123 -2.205 -1.568 1.00 0.00 O ATOM 479 CB TYR A 35 -0.573 -0.906 -3.932 1.00 0.00 C ATOM 480 CG TYR A 35 -0.490 0.495 -4.491 1.00 0.00 C ATOM 481 CD1 TYR A 35 -0.368 1.591 -3.646 1.00 0.00 C ATOM 482 CD2 TYR A 35 -0.543 0.725 -5.860 1.00 0.00 C ATOM 483 CE1 TYR A 35 -0.299 2.877 -4.148 1.00 0.00 C ATOM 484 CE2 TYR A 35 -0.474 2.007 -6.370 1.00 0.00 C ATOM 485 CZ TYR A 35 -0.352 3.079 -5.510 1.00 0.00 C ATOM 486 OH TYR A 35 -0.284 4.357 -6.016 1.00 0.00 O ATOM 0 H TYR A 35 1.431 -2.670 -4.261 1.00 0.00 H new ATOM 0 HA TYR A 35 0.932 -0.340 -2.509 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -0.576 -1.618 -4.758 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -1.521 -1.023 -3.407 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -0.326 1.435 -2.578 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -0.640 -0.112 -6.536 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -0.204 3.718 -3.477 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -0.515 2.169 -7.437 1.00 0.00 H new ATOM 0 HH TYR A 35 -0.334 4.325 -6.994 1.00 0.00 H new ATOM 496 N CYS A 36 0.975 -2.971 -1.311 1.00 0.00 N ATOM 497 CA CYS A 36 0.611 -3.902 -0.250 1.00 0.00 C ATOM 498 C CYS A 36 -0.482 -4.859 -0.724 1.00 0.00 C ATOM 499 O CYS A 36 -1.662 -4.659 -0.433 1.00 0.00 O ATOM 500 CB CYS A 36 0.133 -3.120 0.976 1.00 0.00 C ATOM 501 SG CYS A 36 1.253 -3.216 2.412 1.00 0.00 S ATOM 0 H CYS A 36 1.964 -2.977 -1.559 1.00 0.00 H new ATOM 0 HA CYS A 36 1.488 -4.492 0.017 1.00 0.00 H new ATOM 0 HB2 CYS A 36 0.007 -2.074 0.698 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -0.848 -3.493 1.270 1.00 0.00 H new ATOM 506 N GLU A 37 -0.084 -5.892 -1.460 1.00 0.00 N ATOM 507 CA GLU A 37 -1.039 -6.867 -1.978 1.00 0.00 C ATOM 508 C GLU A 37 -0.354 -8.183 -2.338 1.00 0.00 C ATOM 509 O GLU A 37 -0.621 -8.763 -3.391 1.00 0.00 O ATOM 510 CB GLU A 37 -1.751 -6.298 -3.207 1.00 0.00 C ATOM 511 CG GLU A 37 -0.806 -5.663 -4.217 1.00 0.00 C ATOM 512 CD GLU A 37 -0.322 -6.650 -5.262 1.00 0.00 C ATOM 513 OE1 GLU A 37 -1.061 -7.613 -5.556 1.00 0.00 O ATOM 514 OE2 GLU A 37 0.794 -6.458 -5.786 1.00 0.00 O ATOM 0 H GLU A 37 0.888 -6.076 -1.710 1.00 0.00 H new ATOM 0 HA GLU A 37 -1.769 -7.071 -1.195 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -2.309 -7.097 -3.696 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -2.478 -5.553 -2.883 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -1.312 -4.834 -4.712 1.00 0.00 H new ATOM 0 HG3 GLU A 37 0.053 -5.244 -3.692 1.00 0.00 H new ATOM 521 N ILE A 38 0.525 -8.653 -1.460 1.00 0.00 N ATOM 522 CA ILE A 38 1.238 -9.904 -1.692 1.00 0.00 C ATOM 523 C ILE A 38 1.452 -10.664 -0.387 1.00 0.00 C ATOM 524 O ILE A 38 1.802 -11.843 -0.394 1.00 0.00 O ATOM 525 CB ILE A 38 2.606 -9.661 -2.360 1.00 0.00 C ATOM 526 CG1 ILE A 38 2.449 -8.744 -3.577 1.00 0.00 C ATOM 527 CG2 ILE A 38 3.242 -10.983 -2.763 1.00 0.00 C ATOM 528 CD1 ILE A 38 1.698 -9.381 -4.726 1.00 0.00 C ATOM 0 H ILE A 38 0.761 -8.188 -0.583 1.00 0.00 H new ATOM 0 HA ILE A 38 0.617 -10.500 -2.362 1.00 0.00 H new ATOM 0 HB ILE A 38 3.262 -9.170 -1.642 1.00 0.00 H new ATOM 0 HG12 ILE A 38 1.927 -7.837 -3.272 1.00 0.00 H new ATOM 0 HG13 ILE A 38 3.437 -8.442 -3.923 1.00 0.00 H new ATOM 0 HG21 ILE A 38 4.207 -10.794 -3.233 1.00 0.00 H new ATOM 0 HG22 ILE A 38 3.385 -11.603 -1.878 1.00 0.00 H new ATOM 0 HG23 ILE A 38 2.590 -11.500 -3.467 1.00 0.00 H new ATOM 0 HD11 ILE A 38 1.626 -8.672 -5.551 1.00 0.00 H new ATOM 0 HD12 ILE A 38 2.230 -10.273 -5.058 1.00 0.00 H new ATOM 0 HD13 ILE A 38 0.696 -9.657 -4.397 1.00 0.00 H new TER 540 ILE A 38