USER MOD reduce.3.24.130724 H: found=0, std=0, add=274, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 274 hydrogens (24 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= -4.81! C(o=-4.8!,f=-6.7!) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -2 K(o=-2,f=-7.7!) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 ASN : amide:sc= -2.28 K(o=-2.3,f=-3.1!) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 GLN : amide:sc= -0.121 X(o=-0.12,f=-0.095) USER MOD Single : A 28 MET CE :methyl -110:sc= -1.49 (180deg=-3.9!) USER MOD Single : A 31 TYR OH : rot 42:sc= 0.0106 USER MOD Single : A 35 TYR OH : rot 61:sc= 0.551 USER MOD Single : A 39 FUC O2 : rot 26:sc= 0.0151 USER MOD Single : A 39 FUC O4 : rot 31:sc= 0.0403 USER MOD Single : A 40 NAG O3 : rot 180:sc= 0 USER MOD Single : A 40 NAG O4 : rot 160:sc= 0 USER MOD Single : A 40 NAG O6 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -1.316 14.710 0.215 1.00 0.00 N ATOM 2 CA ASP A 1 -0.988 13.477 0.922 1.00 0.00 C ATOM 3 C ASP A 1 -2.221 12.591 1.070 1.00 0.00 C ATOM 4 O ASP A 1 -3.156 12.928 1.796 1.00 0.00 O ATOM 5 CB ASP A 1 -0.403 13.793 2.299 1.00 0.00 C ATOM 6 CG ASP A 1 0.057 12.548 3.032 1.00 0.00 C ATOM 7 OD1 ASP A 1 0.751 11.717 2.410 1.00 0.00 O ATOM 8 OD2 ASP A 1 -0.276 12.405 4.227 1.00 0.00 O ATOM 0 H1 ASP A 1 -0.462 15.297 0.126 1.00 0.00 H new ATOM 0 H2 ASP A 1 -1.679 14.481 -0.732 1.00 0.00 H new ATOM 0 H3 ASP A 1 -2.041 15.233 0.747 1.00 0.00 H new ATOM 0 HA ASP A 1 -0.244 12.938 0.335 1.00 0.00 H new ATOM 0 HB2 ASP A 1 0.439 14.476 2.185 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -1.153 14.309 2.899 1.00 0.00 H new ATOM 13 N VAL A 2 -2.216 11.457 0.377 1.00 0.00 N ATOM 14 CA VAL A 2 -3.333 10.523 0.432 1.00 0.00 C ATOM 15 C VAL A 2 -3.017 9.340 1.339 1.00 0.00 C ATOM 16 O VAL A 2 -1.937 8.756 1.261 1.00 0.00 O ATOM 17 CB VAL A 2 -3.695 9.998 -0.970 1.00 0.00 C ATOM 18 CG1 VAL A 2 -4.336 11.096 -1.804 1.00 0.00 C ATOM 19 CG2 VAL A 2 -2.462 9.441 -1.666 1.00 0.00 C ATOM 0 H VAL A 2 -1.450 11.163 -0.229 1.00 0.00 H new ATOM 0 HA VAL A 2 -4.183 11.071 0.838 1.00 0.00 H new ATOM 0 HB VAL A 2 -4.418 9.190 -0.859 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -4.584 10.705 -2.791 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -5.245 11.443 -1.312 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -3.639 11.928 -1.908 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -2.737 9.075 -2.655 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -1.714 10.227 -1.765 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -2.051 8.621 -1.077 1.00 0.00 H new ATOM 29 N ASN A 3 -3.969 8.989 2.199 1.00 0.00 N ATOM 30 CA ASN A 3 -3.792 7.874 3.122 1.00 0.00 C ATOM 31 C ASN A 3 -4.018 6.542 2.412 1.00 0.00 C ATOM 32 O ASN A 3 -5.152 6.177 2.103 1.00 0.00 O ATOM 33 CB ASN A 3 -4.753 8.006 4.305 1.00 0.00 C ATOM 34 CG ASN A 3 -4.084 7.693 5.630 1.00 0.00 C ATOM 35 OD1 ASN A 3 -2.885 7.419 5.684 1.00 0.00 O ATOM 36 ND2 ASN A 3 -4.859 7.731 6.708 1.00 0.00 N ATOM 0 H ASN A 3 -4.870 9.461 2.275 1.00 0.00 H new ATOM 0 HA ASN A 3 -2.767 7.899 3.493 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -5.153 9.019 4.333 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -5.598 7.333 4.160 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -4.465 7.528 7.627 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -5.848 7.963 6.617 1.00 0.00 H new ATOM 43 N GLU A 4 -2.931 5.821 2.159 1.00 0.00 N ATOM 44 CA GLU A 4 -3.011 4.530 1.486 1.00 0.00 C ATOM 45 C GLU A 4 -2.668 3.395 2.445 1.00 0.00 C ATOM 46 O GLU A 4 -3.211 2.295 2.338 1.00 0.00 O ATOM 47 CB GLU A 4 -2.065 4.499 0.284 1.00 0.00 C ATOM 48 CG GLU A 4 -2.189 5.715 -0.620 1.00 0.00 C ATOM 49 CD GLU A 4 -3.234 5.532 -1.703 1.00 0.00 C ATOM 50 OE1 GLU A 4 -3.266 4.446 -2.320 1.00 0.00 O ATOM 51 OE2 GLU A 4 -4.022 6.474 -1.934 1.00 0.00 O ATOM 0 H GLU A 4 -1.985 6.108 2.410 1.00 0.00 H new ATOM 0 HA GLU A 4 -4.035 4.392 1.139 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -1.038 4.426 0.642 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -2.263 3.601 -0.300 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -2.444 6.587 -0.017 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -1.223 5.919 -1.083 1.00 0.00 H new ATOM 58 N CYS A 5 -1.765 3.668 3.380 1.00 0.00 N ATOM 59 CA CYS A 5 -1.351 2.669 4.357 1.00 0.00 C ATOM 60 C CYS A 5 -2.054 2.887 5.693 1.00 0.00 C ATOM 61 O CYS A 5 -1.625 3.704 6.506 1.00 0.00 O ATOM 62 CB CYS A 5 0.164 2.712 4.551 1.00 0.00 C ATOM 63 SG CYS A 5 0.944 1.070 4.679 1.00 0.00 S ATOM 0 H CYS A 5 -1.306 4.573 3.482 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.633 1.688 3.976 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.611 3.251 3.716 1.00 0.00 H new ATOM 0 HB3 CYS A 5 0.388 3.280 5.454 1.00 0.00 H new ATOM 68 N ILE A 6 -3.136 2.146 5.914 1.00 0.00 N ATOM 69 CA ILE A 6 -3.897 2.257 7.152 1.00 0.00 C ATOM 70 C ILE A 6 -3.728 1.011 8.013 1.00 0.00 C ATOM 71 O ILE A 6 -3.102 1.056 9.073 1.00 0.00 O ATOM 72 CB ILE A 6 -5.393 2.479 6.876 1.00 0.00 C ATOM 73 CG1 ILE A 6 -5.587 3.577 5.828 1.00 0.00 C ATOM 74 CG2 ILE A 6 -6.123 2.832 8.164 1.00 0.00 C ATOM 75 CD1 ILE A 6 -5.048 4.924 6.260 1.00 0.00 C ATOM 0 H ILE A 6 -3.504 1.463 5.252 1.00 0.00 H new ATOM 0 HA ILE A 6 -3.505 3.122 7.687 1.00 0.00 H new ATOM 0 HB ILE A 6 -5.815 1.553 6.484 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -5.095 3.277 4.903 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -6.650 3.674 5.607 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -7.181 2.986 7.952 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -6.011 2.018 8.880 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -5.700 3.745 8.583 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -5.219 5.655 5.470 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -5.558 5.246 7.168 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -3.978 4.843 6.454 1.00 0.00 H new ATOM 87 N SER A 7 -4.288 -0.099 7.550 1.00 0.00 N ATOM 88 CA SER A 7 -4.202 -1.360 8.273 1.00 0.00 C ATOM 89 C SER A 7 -3.387 -2.381 7.485 1.00 0.00 C ATOM 90 O SER A 7 -3.854 -3.487 7.209 1.00 0.00 O ATOM 91 CB SER A 7 -5.604 -1.905 8.546 1.00 0.00 C ATOM 92 OG SER A 7 -5.588 -2.856 9.596 1.00 0.00 O ATOM 0 H SER A 7 -4.808 -0.151 6.674 1.00 0.00 H new ATOM 0 HA SER A 7 -3.699 -1.178 9.223 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.272 -1.084 8.806 1.00 0.00 H new ATOM 0 HB3 SER A 7 -6.001 -2.365 7.641 1.00 0.00 H new ATOM 0 HG SER A 7 -6.497 -3.187 9.751 1.00 0.00 H new ATOM 98 N ASN A 8 -2.165 -2.002 7.126 1.00 0.00 N ATOM 99 CA ASN A 8 -1.281 -2.881 6.370 1.00 0.00 C ATOM 100 C ASN A 8 -1.944 -3.341 5.072 1.00 0.00 C ATOM 101 O ASN A 8 -2.600 -4.382 5.037 1.00 0.00 O ATOM 102 CB ASN A 8 -0.893 -4.093 7.219 1.00 0.00 C ATOM 103 CG ASN A 8 0.041 -5.035 6.499 1.00 0.00 C ATOM 104 OD1 ASN A 8 0.415 -4.805 5.349 1.00 0.00 O ATOM 105 ND2 ASN A 8 0.421 -6.105 7.178 1.00 0.00 N ATOM 0 H ASN A 8 -1.764 -1.091 7.347 1.00 0.00 H new ATOM 0 HA ASN A 8 -0.382 -2.321 6.114 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -0.419 -3.750 8.138 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -1.795 -4.633 7.508 1.00 0.00 H new ATOM 0 HD21 ASN A 8 1.051 -6.783 6.750 1.00 0.00 H new ATOM 0 HD22 ASN A 8 0.084 -6.252 8.129 1.00 0.00 H new ATOM 112 N PRO A 9 -1.782 -2.567 3.984 1.00 0.00 N ATOM 113 CA PRO A 9 -2.369 -2.902 2.684 1.00 0.00 C ATOM 114 C PRO A 9 -2.010 -4.314 2.232 1.00 0.00 C ATOM 115 O PRO A 9 -2.829 -5.011 1.634 1.00 0.00 O ATOM 116 CB PRO A 9 -1.760 -1.870 1.735 1.00 0.00 C ATOM 117 CG PRO A 9 -1.379 -0.724 2.602 1.00 0.00 C ATOM 118 CD PRO A 9 -1.014 -1.310 3.938 1.00 0.00 C ATOM 0 HA PRO A 9 -3.458 -2.879 2.715 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -0.893 -2.276 1.215 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -2.476 -1.566 0.971 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -0.539 -0.176 2.175 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -2.204 -0.018 2.699 1.00 0.00 H new ATOM 0 HD2 PRO A 9 0.058 -1.491 4.017 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -1.286 -0.643 4.756 1.00 0.00 H new ATOM 126 N CYS A 10 -0.781 -4.728 2.522 1.00 0.00 N ATOM 127 CA CYS A 10 -0.314 -6.057 2.145 1.00 0.00 C ATOM 128 C CYS A 10 -1.197 -7.136 2.763 1.00 0.00 C ATOM 129 O CYS A 10 -2.060 -6.847 3.592 1.00 0.00 O ATOM 130 CB CYS A 10 1.138 -6.254 2.580 1.00 0.00 C ATOM 131 SG CYS A 10 2.361 -5.605 1.394 1.00 0.00 S ATOM 0 H CYS A 10 -0.091 -4.163 3.017 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.372 -6.143 1.060 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.287 -5.767 3.544 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.321 -7.318 2.729 1.00 0.00 H new ATOM 136 N GLN A 11 -0.980 -8.380 2.350 1.00 0.00 N ATOM 137 CA GLN A 11 -1.761 -9.501 2.860 1.00 0.00 C ATOM 138 C GLN A 11 -0.853 -10.640 3.314 1.00 0.00 C ATOM 139 O GLN A 11 -1.228 -11.810 3.242 1.00 0.00 O ATOM 140 CB GLN A 11 -2.725 -9.997 1.780 1.00 0.00 C ATOM 141 CG GLN A 11 -4.156 -9.528 1.979 1.00 0.00 C ATOM 142 CD GLN A 11 -4.946 -10.437 2.901 1.00 0.00 C ATOM 143 OE1 GLN A 11 -5.487 -11.457 2.473 1.00 0.00 O ATOM 144 NE2 GLN A 11 -5.016 -10.071 4.175 1.00 0.00 N ATOM 0 H GLN A 11 -0.270 -8.637 1.664 1.00 0.00 H new ATOM 0 HA GLN A 11 -2.331 -9.157 3.723 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -2.372 -9.657 0.806 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -2.708 -11.087 1.762 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -4.150 -8.518 2.389 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -4.655 -9.476 1.011 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -4.552 -9.218 4.487 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -5.533 -10.643 4.842 1.00 0.00 H new ATOM 153 N ASN A 12 0.343 -10.293 3.780 1.00 0.00 N ATOM 154 CA ASN A 12 1.298 -11.295 4.239 1.00 0.00 C ATOM 155 C ASN A 12 2.125 -10.785 5.418 1.00 0.00 C ATOM 156 O ASN A 12 3.167 -11.353 5.744 1.00 0.00 O ATOM 157 CB ASN A 12 2.222 -11.700 3.091 1.00 0.00 C ATOM 158 CG ASN A 12 1.613 -12.756 2.202 1.00 0.00 C ATOM 159 OD1 ASN A 12 0.587 -13.351 2.531 1.00 0.00 O ATOM 160 ND2 ASN A 12 2.248 -12.995 1.066 1.00 0.00 N ATOM 0 H ASN A 12 0.672 -9.330 3.849 1.00 0.00 H new ATOM 0 HA ASN A 12 0.734 -12.164 4.577 1.00 0.00 H new ATOM 0 HB2 ASN A 12 2.460 -10.820 2.493 1.00 0.00 H new ATOM 0 HB3 ASN A 12 3.162 -12.072 3.499 1.00 0.00 H new ATOM 0 HD21 ASN A 12 1.890 -13.698 0.420 1.00 0.00 H new ATOM 0 HD22 ASN A 12 3.096 -12.476 0.837 1.00 0.00 H new ATOM 167 N ASP A 13 1.662 -9.710 6.055 1.00 0.00 N ATOM 168 CA ASP A 13 2.373 -9.132 7.193 1.00 0.00 C ATOM 169 C ASP A 13 3.672 -8.490 6.727 1.00 0.00 C ATOM 170 O ASP A 13 4.738 -8.722 7.298 1.00 0.00 O ATOM 171 CB ASP A 13 2.663 -10.203 8.248 1.00 0.00 C ATOM 172 CG ASP A 13 2.824 -9.616 9.637 1.00 0.00 C ATOM 173 OD1 ASP A 13 3.428 -8.529 9.756 1.00 0.00 O ATOM 174 OD2 ASP A 13 2.346 -10.243 10.607 1.00 0.00 O ATOM 0 H ASP A 13 0.801 -9.224 5.803 1.00 0.00 H new ATOM 0 HA ASP A 13 1.741 -8.367 7.643 1.00 0.00 H new ATOM 0 HB2 ASP A 13 1.852 -10.931 8.256 1.00 0.00 H new ATOM 0 HB3 ASP A 13 3.571 -10.741 7.976 1.00 0.00 H new ATOM 179 N ALA A 14 3.569 -7.690 5.674 1.00 0.00 N ATOM 180 CA ALA A 14 4.724 -7.014 5.107 1.00 0.00 C ATOM 181 C ALA A 14 4.946 -5.650 5.752 1.00 0.00 C ATOM 182 O ALA A 14 4.139 -5.197 6.564 1.00 0.00 O ATOM 183 CB ALA A 14 4.542 -6.872 3.605 1.00 0.00 C ATOM 0 H ALA A 14 2.691 -7.494 5.194 1.00 0.00 H new ATOM 0 HA ALA A 14 5.610 -7.616 5.309 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.408 -6.365 3.180 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.443 -7.860 3.155 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.644 -6.289 3.401 1.00 0.00 H new ATOM 189 N THR A 15 6.047 -5.002 5.384 1.00 0.00 N ATOM 190 CA THR A 15 6.380 -3.689 5.922 1.00 0.00 C ATOM 191 C THR A 15 5.783 -2.581 5.061 1.00 0.00 C ATOM 192 O THR A 15 5.413 -2.806 3.909 1.00 0.00 O ATOM 193 CB THR A 15 7.899 -3.520 6.008 1.00 0.00 C ATOM 194 OG1 THR A 15 8.469 -4.499 6.859 1.00 0.00 O ATOM 195 CG2 THR A 15 8.324 -2.163 6.526 1.00 0.00 C ATOM 0 H THR A 15 6.724 -5.366 4.714 1.00 0.00 H new ATOM 0 HA THR A 15 5.955 -3.616 6.923 1.00 0.00 H new ATOM 0 HB THR A 15 8.256 -3.630 4.984 1.00 0.00 H new ATOM 0 HG21 THR A 15 9.412 -2.112 6.561 1.00 0.00 H new ATOM 0 HG22 THR A 15 7.945 -1.385 5.863 1.00 0.00 H new ATOM 0 HG23 THR A 15 7.921 -2.013 7.528 1.00 0.00 H new ATOM 202 N CYS A 16 5.696 -1.381 5.627 1.00 0.00 N ATOM 203 CA CYS A 16 5.148 -0.235 4.912 1.00 0.00 C ATOM 204 C CYS A 16 6.010 1.005 5.131 1.00 0.00 C ATOM 205 O CYS A 16 6.728 1.105 6.126 1.00 0.00 O ATOM 206 CB CYS A 16 3.713 0.041 5.366 1.00 0.00 C ATOM 207 SG CYS A 16 2.930 1.462 4.538 1.00 0.00 S ATOM 0 H CYS A 16 5.999 -1.178 6.580 1.00 0.00 H new ATOM 0 HA CYS A 16 5.145 -0.471 3.848 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.109 -0.848 5.186 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.711 0.215 6.442 1.00 0.00 H new ATOM 212 N LEU A 17 5.933 1.946 4.196 1.00 0.00 N ATOM 213 CA LEU A 17 6.705 3.179 4.288 1.00 0.00 C ATOM 214 C LEU A 17 5.861 4.380 3.881 1.00 0.00 C ATOM 215 O LEU A 17 5.835 5.398 4.573 1.00 0.00 O ATOM 216 CB LEU A 17 7.952 3.093 3.404 1.00 0.00 C ATOM 217 CG LEU A 17 9.118 3.979 3.842 1.00 0.00 C ATOM 218 CD1 LEU A 17 8.669 5.426 3.974 1.00 0.00 C ATOM 219 CD2 LEU A 17 9.702 3.479 5.155 1.00 0.00 C ATOM 0 H LEU A 17 5.344 1.878 3.366 1.00 0.00 H new ATOM 0 HA LEU A 17 7.013 3.309 5.326 1.00 0.00 H new ATOM 0 HB2 LEU A 17 8.291 2.057 3.381 1.00 0.00 H new ATOM 0 HB3 LEU A 17 7.675 3.361 2.384 1.00 0.00 H new ATOM 0 HG LEU A 17 9.894 3.929 3.078 1.00 0.00 H new ATOM 0 HD11 LEU A 17 9.512 6.042 4.287 1.00 0.00 H new ATOM 0 HD12 LEU A 17 8.297 5.781 3.013 1.00 0.00 H new ATOM 0 HD13 LEU A 17 7.875 5.494 4.717 1.00 0.00 H new ATOM 0 HD21 LEU A 17 10.531 4.121 5.452 1.00 0.00 H new ATOM 0 HD22 LEU A 17 8.932 3.499 5.927 1.00 0.00 H new ATOM 0 HD23 LEU A 17 10.061 2.458 5.028 1.00 0.00 H new ATOM 231 N ASP A 18 5.170 4.252 2.755 1.00 0.00 N ATOM 232 CA ASP A 18 4.317 5.323 2.250 1.00 0.00 C ATOM 233 C ASP A 18 5.108 6.617 2.074 1.00 0.00 C ATOM 234 O ASP A 18 5.406 7.311 3.047 1.00 0.00 O ATOM 235 CB ASP A 18 3.141 5.552 3.199 1.00 0.00 C ATOM 236 CG ASP A 18 2.208 6.644 2.716 1.00 0.00 C ATOM 237 OD1 ASP A 18 1.963 6.719 1.494 1.00 0.00 O ATOM 238 OD2 ASP A 18 1.720 7.426 3.560 1.00 0.00 O ATOM 0 H ASP A 18 5.183 3.415 2.172 1.00 0.00 H new ATOM 0 HA ASP A 18 3.935 5.021 1.275 1.00 0.00 H new ATOM 0 HB2 ASP A 18 2.581 4.623 3.309 1.00 0.00 H new ATOM 0 HB3 ASP A 18 3.521 5.814 4.186 1.00 0.00 H new ATOM 243 N GLN A 19 5.442 6.937 0.829 1.00 0.00 N ATOM 244 CA GLN A 19 6.195 8.149 0.525 1.00 0.00 C ATOM 245 C GLN A 19 5.567 8.900 -0.642 1.00 0.00 C ATOM 246 O GLN A 19 5.384 10.116 -0.587 1.00 0.00 O ATOM 247 CB GLN A 19 7.650 7.803 0.202 1.00 0.00 C ATOM 248 CG GLN A 19 8.553 7.767 1.426 1.00 0.00 C ATOM 249 CD GLN A 19 9.795 8.623 1.262 1.00 0.00 C ATOM 250 OE1 GLN A 19 10.589 8.415 0.343 1.00 0.00 O ATOM 251 NE2 GLN A 19 9.968 9.591 2.153 1.00 0.00 N ATOM 0 H GLN A 19 5.203 6.374 0.013 1.00 0.00 H new ATOM 0 HA GLN A 19 6.169 8.793 1.404 1.00 0.00 H new ATOM 0 HB2 GLN A 19 7.683 6.832 -0.292 1.00 0.00 H new ATOM 0 HB3 GLN A 19 8.040 8.534 -0.506 1.00 0.00 H new ATOM 0 HG2 GLN A 19 7.993 8.110 2.296 1.00 0.00 H new ATOM 0 HG3 GLN A 19 8.850 6.737 1.623 1.00 0.00 H new ATOM 0 HE21 GLN A 19 9.284 9.727 2.898 1.00 0.00 H new ATOM 0 HE22 GLN A 19 10.785 10.199 2.093 1.00 0.00 H new ATOM 260 N ILE A 20 5.240 8.166 -1.698 1.00 0.00 N ATOM 261 CA ILE A 20 4.631 8.755 -2.884 1.00 0.00 C ATOM 262 C ILE A 20 3.111 8.632 -2.830 1.00 0.00 C ATOM 263 O ILE A 20 2.563 7.997 -1.928 1.00 0.00 O ATOM 264 CB ILE A 20 5.145 8.088 -4.181 1.00 0.00 C ATOM 265 CG1 ILE A 20 6.569 7.560 -3.992 1.00 0.00 C ATOM 266 CG2 ILE A 20 5.096 9.073 -5.339 1.00 0.00 C ATOM 267 CD1 ILE A 20 7.551 8.618 -3.536 1.00 0.00 C ATOM 0 H ILE A 20 5.387 7.158 -1.757 1.00 0.00 H new ATOM 0 HA ILE A 20 4.914 9.808 -2.896 1.00 0.00 H new ATOM 0 HB ILE A 20 4.495 7.244 -4.412 1.00 0.00 H new ATOM 0 HG12 ILE A 20 6.554 6.751 -3.262 1.00 0.00 H new ATOM 0 HG13 ILE A 20 6.918 7.134 -4.933 1.00 0.00 H new ATOM 0 HG21 ILE A 20 5.461 8.588 -6.245 1.00 0.00 H new ATOM 0 HG22 ILE A 20 4.069 9.403 -5.493 1.00 0.00 H new ATOM 0 HG23 ILE A 20 5.723 9.935 -5.111 1.00 0.00 H new ATOM 0 HD11 ILE A 20 8.539 8.172 -3.423 1.00 0.00 H new ATOM 0 HD12 ILE A 20 7.595 9.417 -4.277 1.00 0.00 H new ATOM 0 HD13 ILE A 20 7.226 9.028 -2.580 1.00 0.00 H new ATOM 279 N GLY A 21 2.431 9.242 -3.798 1.00 0.00 N ATOM 280 CA GLY A 21 0.979 9.187 -3.839 1.00 0.00 C ATOM 281 C GLY A 21 0.442 7.780 -3.655 1.00 0.00 C ATOM 282 O GLY A 21 -0.675 7.593 -3.173 1.00 0.00 O ATOM 0 H GLY A 21 2.860 9.774 -4.555 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.573 9.832 -3.060 1.00 0.00 H new ATOM 0 HA3 GLY A 21 0.631 9.583 -4.793 1.00 0.00 H new ATOM 286 N GLU A 22 1.240 6.789 -4.039 1.00 0.00 N ATOM 287 CA GLU A 22 0.842 5.393 -3.912 1.00 0.00 C ATOM 288 C GLU A 22 1.399 4.785 -2.629 1.00 0.00 C ATOM 289 O GLU A 22 2.199 5.408 -1.932 1.00 0.00 O ATOM 290 CB GLU A 22 1.322 4.591 -5.123 1.00 0.00 C ATOM 291 CG GLU A 22 0.557 4.902 -6.400 1.00 0.00 C ATOM 292 CD GLU A 22 -0.852 4.343 -6.385 1.00 0.00 C ATOM 293 OE1 GLU A 22 -1.676 4.832 -5.584 1.00 0.00 O ATOM 294 OE2 GLU A 22 -1.132 3.416 -7.174 1.00 0.00 O ATOM 0 H GLU A 22 2.167 6.928 -4.441 1.00 0.00 H new ATOM 0 HA GLU A 22 -0.246 5.353 -3.869 1.00 0.00 H new ATOM 0 HB2 GLU A 22 2.381 4.792 -5.285 1.00 0.00 H new ATOM 0 HB3 GLU A 22 1.230 3.527 -4.904 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.514 5.982 -6.540 1.00 0.00 H new ATOM 0 HG3 GLU A 22 1.098 4.491 -7.253 1.00 0.00 H new ATOM 301 N PHE A 23 0.974 3.563 -2.325 1.00 0.00 N ATOM 302 CA PHE A 23 1.432 2.872 -1.126 1.00 0.00 C ATOM 303 C PHE A 23 2.655 2.011 -1.426 1.00 0.00 C ATOM 304 O PHE A 23 2.679 1.267 -2.406 1.00 0.00 O ATOM 305 CB PHE A 23 0.313 2.007 -0.551 1.00 0.00 C ATOM 306 CG PHE A 23 -0.109 0.895 -1.464 1.00 0.00 C ATOM 307 CD1 PHE A 23 -1.070 1.110 -2.436 1.00 0.00 C ATOM 308 CD2 PHE A 23 0.456 -0.363 -1.346 1.00 0.00 C ATOM 309 CE1 PHE A 23 -1.460 0.087 -3.280 1.00 0.00 C ATOM 310 CE2 PHE A 23 0.071 -1.390 -2.185 1.00 0.00 C ATOM 311 CZ PHE A 23 -0.890 -1.165 -3.154 1.00 0.00 C ATOM 0 H PHE A 23 0.314 3.031 -2.892 1.00 0.00 H new ATOM 0 HA PHE A 23 1.713 3.625 -0.390 1.00 0.00 H new ATOM 0 HB2 PHE A 23 0.642 1.583 0.398 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -0.550 2.638 -0.336 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -1.520 2.087 -2.536 1.00 0.00 H new ATOM 0 HD2 PHE A 23 1.206 -0.543 -0.590 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -2.209 0.266 -4.037 1.00 0.00 H new ATOM 0 HE2 PHE A 23 0.520 -2.367 -2.085 1.00 0.00 H new ATOM 0 HZ PHE A 23 -1.194 -1.967 -3.811 1.00 0.00 H new ATOM 321 N GLN A 24 3.669 2.118 -0.573 1.00 0.00 N ATOM 322 CA GLN A 24 4.896 1.348 -0.745 1.00 0.00 C ATOM 323 C GLN A 24 5.032 0.292 0.350 1.00 0.00 C ATOM 324 O GLN A 24 5.556 0.567 1.428 1.00 0.00 O ATOM 325 CB GLN A 24 6.112 2.279 -0.731 1.00 0.00 C ATOM 326 CG GLN A 24 6.980 2.162 -1.973 1.00 0.00 C ATOM 327 CD GLN A 24 7.423 0.737 -2.242 1.00 0.00 C ATOM 328 OE1 GLN A 24 7.245 0.216 -3.344 1.00 0.00 O ATOM 329 NE2 GLN A 24 8.002 0.096 -1.233 1.00 0.00 N ATOM 0 H GLN A 24 3.665 2.730 0.243 1.00 0.00 H new ATOM 0 HA GLN A 24 4.848 0.841 -1.709 1.00 0.00 H new ATOM 0 HB2 GLN A 24 5.770 3.309 -0.632 1.00 0.00 H new ATOM 0 HB3 GLN A 24 6.718 2.059 0.148 1.00 0.00 H new ATOM 0 HG2 GLN A 24 6.427 2.536 -2.835 1.00 0.00 H new ATOM 0 HG3 GLN A 24 7.859 2.796 -1.859 1.00 0.00 H new ATOM 0 HE21 GLN A 24 8.130 0.566 -0.337 1.00 0.00 H new ATOM 0 HE22 GLN A 24 8.319 -0.866 -1.355 1.00 0.00 H new ATOM 338 N CYS A 25 4.555 -0.914 0.062 1.00 0.00 N ATOM 339 CA CYS A 25 4.621 -2.010 1.021 1.00 0.00 C ATOM 340 C CYS A 25 5.716 -3.002 0.641 1.00 0.00 C ATOM 341 O CYS A 25 5.686 -3.591 -0.439 1.00 0.00 O ATOM 342 CB CYS A 25 3.273 -2.728 1.101 1.00 0.00 C ATOM 343 SG CYS A 25 3.197 -4.033 2.370 1.00 0.00 S ATOM 0 H CYS A 25 4.119 -1.157 -0.827 1.00 0.00 H new ATOM 0 HA CYS A 25 4.860 -1.589 1.998 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.494 -1.993 1.304 1.00 0.00 H new ATOM 0 HB3 CYS A 25 3.050 -3.168 0.129 1.00 0.00 H new ATOM 348 N ILE A 26 6.682 -3.181 1.536 1.00 0.00 N ATOM 349 CA ILE A 26 7.786 -4.102 1.296 1.00 0.00 C ATOM 350 C ILE A 26 7.451 -5.501 1.802 1.00 0.00 C ATOM 351 O ILE A 26 7.086 -5.680 2.963 1.00 0.00 O ATOM 352 CB ILE A 26 9.080 -3.620 1.979 1.00 0.00 C ATOM 353 CG1 ILE A 26 9.329 -2.143 1.665 1.00 0.00 C ATOM 354 CG2 ILE A 26 10.261 -4.469 1.534 1.00 0.00 C ATOM 355 CD1 ILE A 26 10.463 -1.539 2.466 1.00 0.00 C ATOM 0 H ILE A 26 6.722 -2.700 2.435 1.00 0.00 H new ATOM 0 HA ILE A 26 7.943 -4.133 0.218 1.00 0.00 H new ATOM 0 HB ILE A 26 8.966 -3.728 3.058 1.00 0.00 H new ATOM 0 HG12 ILE A 26 9.548 -2.037 0.603 1.00 0.00 H new ATOM 0 HG13 ILE A 26 8.417 -1.579 1.860 1.00 0.00 H new ATOM 0 HG21 ILE A 26 11.168 -4.116 2.025 1.00 0.00 H new ATOM 0 HG22 ILE A 26 10.083 -5.510 1.804 1.00 0.00 H new ATOM 0 HG23 ILE A 26 10.379 -4.390 0.453 1.00 0.00 H new ATOM 0 HD11 ILE A 26 10.584 -0.491 2.193 1.00 0.00 H new ATOM 0 HD12 ILE A 26 10.237 -1.613 3.530 1.00 0.00 H new ATOM 0 HD13 ILE A 26 11.386 -2.078 2.253 1.00 0.00 H new ATOM 367 N CYS A 27 7.578 -6.490 0.922 1.00 0.00 N ATOM 368 CA CYS A 27 7.287 -7.873 1.282 1.00 0.00 C ATOM 369 C CYS A 27 8.554 -8.721 1.265 1.00 0.00 C ATOM 370 O CYS A 27 9.655 -8.207 1.068 1.00 0.00 O ATOM 371 CB CYS A 27 6.250 -8.464 0.326 1.00 0.00 C ATOM 372 SG CYS A 27 6.764 -8.463 -1.423 1.00 0.00 S ATOM 0 H CYS A 27 7.880 -6.359 -0.043 1.00 0.00 H new ATOM 0 HA CYS A 27 6.883 -7.879 2.294 1.00 0.00 H new ATOM 0 HB2 CYS A 27 6.034 -9.488 0.629 1.00 0.00 H new ATOM 0 HB3 CYS A 27 5.322 -7.901 0.421 1.00 0.00 H new ATOM 377 N MET A 28 8.390 -10.023 1.475 1.00 0.00 N ATOM 378 CA MET A 28 9.519 -10.945 1.486 1.00 0.00 C ATOM 379 C MET A 28 10.305 -10.868 0.178 1.00 0.00 C ATOM 380 O MET A 28 9.813 -10.347 -0.822 1.00 0.00 O ATOM 381 CB MET A 28 9.028 -12.377 1.719 1.00 0.00 C ATOM 382 CG MET A 28 9.427 -12.940 3.074 1.00 0.00 C ATOM 383 SD MET A 28 9.976 -14.656 2.980 1.00 0.00 S ATOM 384 CE MET A 28 11.656 -14.506 3.579 1.00 0.00 C ATOM 0 H MET A 28 7.485 -10.463 1.640 1.00 0.00 H new ATOM 0 HA MET A 28 10.184 -10.657 2.300 1.00 0.00 H new ATOM 0 HB2 MET A 28 7.942 -12.400 1.630 1.00 0.00 H new ATOM 0 HB3 MET A 28 9.425 -13.021 0.935 1.00 0.00 H new ATOM 0 HG2 MET A 28 10.226 -12.330 3.496 1.00 0.00 H new ATOM 0 HG3 MET A 28 8.579 -12.871 3.756 1.00 0.00 H new ATOM 0 HE1 MET A 28 12.352 -14.673 2.757 1.00 0.00 H new ATOM 0 HE2 MET A 28 11.809 -13.507 3.986 1.00 0.00 H new ATOM 0 HE3 MET A 28 11.832 -15.247 4.359 1.00 0.00 H new ATOM 394 N PRO A 29 11.545 -11.387 0.174 1.00 0.00 N ATOM 395 CA PRO A 29 12.405 -11.375 -1.008 1.00 0.00 C ATOM 396 C PRO A 29 12.116 -12.536 -1.952 1.00 0.00 C ATOM 397 O PRO A 29 12.567 -13.660 -1.725 1.00 0.00 O ATOM 398 CB PRO A 29 13.796 -11.509 -0.406 1.00 0.00 C ATOM 399 CG PRO A 29 13.595 -12.342 0.813 1.00 0.00 C ATOM 400 CD PRO A 29 12.212 -12.024 1.326 1.00 0.00 C ATOM 0 HA PRO A 29 12.263 -10.482 -1.617 1.00 0.00 H new ATOM 0 HB2 PRO A 29 14.486 -11.985 -1.103 1.00 0.00 H new ATOM 0 HB3 PRO A 29 14.216 -10.535 -0.156 1.00 0.00 H new ATOM 0 HG2 PRO A 29 13.687 -13.402 0.578 1.00 0.00 H new ATOM 0 HG3 PRO A 29 14.350 -12.116 1.566 1.00 0.00 H new ATOM 0 HD2 PRO A 29 11.687 -12.925 1.644 1.00 0.00 H new ATOM 0 HD3 PRO A 29 12.249 -11.356 2.186 1.00 0.00 H new ATOM 408 N GLY A 30 11.366 -12.261 -3.015 1.00 0.00 N ATOM 409 CA GLY A 30 11.038 -13.295 -3.979 1.00 0.00 C ATOM 410 C GLY A 30 9.549 -13.575 -4.057 1.00 0.00 C ATOM 411 O GLY A 30 9.139 -14.661 -4.467 1.00 0.00 O ATOM 0 H GLY A 30 10.980 -11.341 -3.226 1.00 0.00 H new ATOM 0 HA2 GLY A 30 11.399 -12.996 -4.963 1.00 0.00 H new ATOM 0 HA3 GLY A 30 11.562 -14.213 -3.713 1.00 0.00 H new ATOM 415 N TYR A 31 8.736 -12.598 -3.667 1.00 0.00 N ATOM 416 CA TYR A 31 7.288 -12.753 -3.702 1.00 0.00 C ATOM 417 C TYR A 31 6.714 -12.190 -4.997 1.00 0.00 C ATOM 418 O TYR A 31 7.451 -11.686 -5.846 1.00 0.00 O ATOM 419 CB TYR A 31 6.649 -12.057 -2.500 1.00 0.00 C ATOM 420 CG TYR A 31 6.597 -12.919 -1.256 1.00 0.00 C ATOM 421 CD1 TYR A 31 7.656 -13.755 -0.922 1.00 0.00 C ATOM 422 CD2 TYR A 31 5.490 -12.896 -0.417 1.00 0.00 C ATOM 423 CE1 TYR A 31 7.612 -14.544 0.212 1.00 0.00 C ATOM 424 CE2 TYR A 31 5.439 -13.682 0.719 1.00 0.00 C ATOM 425 CZ TYR A 31 6.501 -14.504 1.028 1.00 0.00 C ATOM 426 OH TYR A 31 6.454 -15.287 2.159 1.00 0.00 O ATOM 0 H TYR A 31 9.056 -11.692 -3.324 1.00 0.00 H new ATOM 0 HA TYR A 31 7.060 -13.818 -3.657 1.00 0.00 H new ATOM 0 HB2 TYR A 31 7.208 -11.148 -2.278 1.00 0.00 H new ATOM 0 HB3 TYR A 31 5.636 -11.753 -2.763 1.00 0.00 H new ATOM 0 HD1 TYR A 31 8.528 -13.789 -1.559 1.00 0.00 H new ATOM 0 HD2 TYR A 31 4.656 -12.253 -0.656 1.00 0.00 H new ATOM 0 HE1 TYR A 31 8.443 -15.188 0.458 1.00 0.00 H new ATOM 0 HE2 TYR A 31 4.571 -13.652 1.361 1.00 0.00 H new ATOM 0 HH TYR A 31 7.323 -15.261 2.611 1.00 0.00 H new ATOM 436 N GLU A 32 5.398 -12.281 -5.145 1.00 0.00 N ATOM 437 CA GLU A 32 4.728 -11.781 -6.341 1.00 0.00 C ATOM 438 C GLU A 32 3.308 -11.320 -6.024 1.00 0.00 C ATOM 439 O GLU A 32 2.876 -11.352 -4.872 1.00 0.00 O ATOM 440 CB GLU A 32 4.695 -12.865 -7.421 1.00 0.00 C ATOM 441 CG GLU A 32 6.007 -13.011 -8.174 1.00 0.00 C ATOM 442 CD GLU A 32 5.824 -12.975 -9.679 1.00 0.00 C ATOM 443 OE1 GLU A 32 5.263 -13.943 -10.233 1.00 0.00 O ATOM 444 OE2 GLU A 32 6.241 -11.977 -10.304 1.00 0.00 O ATOM 0 H GLU A 32 4.774 -12.696 -4.453 1.00 0.00 H new ATOM 0 HA GLU A 32 5.292 -10.924 -6.709 1.00 0.00 H new ATOM 0 HB2 GLU A 32 4.442 -13.819 -6.959 1.00 0.00 H new ATOM 0 HB3 GLU A 32 3.901 -12.635 -8.132 1.00 0.00 H new ATOM 0 HG2 GLU A 32 6.684 -12.211 -7.875 1.00 0.00 H new ATOM 0 HG3 GLU A 32 6.481 -13.951 -7.892 1.00 0.00 H new ATOM 451 N GLY A 33 2.586 -10.896 -7.056 1.00 0.00 N ATOM 452 CA GLY A 33 1.223 -10.437 -6.871 1.00 0.00 C ATOM 453 C GLY A 33 1.109 -8.926 -6.889 1.00 0.00 C ATOM 454 O GLY A 33 2.087 -8.225 -7.150 1.00 0.00 O ATOM 0 H GLY A 33 2.922 -10.862 -8.019 1.00 0.00 H new ATOM 0 HA2 GLY A 33 0.593 -10.854 -7.657 1.00 0.00 H new ATOM 0 HA3 GLY A 33 0.842 -10.815 -5.922 1.00 0.00 H new ATOM 458 N VAL A 34 -0.089 -8.422 -6.609 1.00 0.00 N ATOM 459 CA VAL A 34 -0.329 -6.985 -6.592 1.00 0.00 C ATOM 460 C VAL A 34 -0.074 -6.410 -5.203 1.00 0.00 C ATOM 461 O VAL A 34 0.361 -5.267 -5.062 1.00 0.00 O ATOM 462 CB VAL A 34 -1.770 -6.647 -7.019 1.00 0.00 C ATOM 463 CG1 VAL A 34 -1.953 -5.142 -7.146 1.00 0.00 C ATOM 464 CG2 VAL A 34 -2.120 -7.345 -8.326 1.00 0.00 C ATOM 0 H VAL A 34 -0.908 -8.989 -6.391 1.00 0.00 H new ATOM 0 HA VAL A 34 0.363 -6.538 -7.306 1.00 0.00 H new ATOM 0 HB VAL A 34 -2.450 -7.008 -6.247 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -2.977 -4.924 -7.448 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -1.750 -4.668 -6.186 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -1.263 -4.754 -7.895 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -3.142 -7.094 -8.611 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -1.435 -7.018 -9.108 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.035 -8.424 -8.197 1.00 0.00 H new ATOM 474 N TYR A 35 -0.344 -7.214 -4.181 1.00 0.00 N ATOM 475 CA TYR A 35 -0.140 -6.794 -2.799 1.00 0.00 C ATOM 476 C TYR A 35 0.838 -7.727 -2.091 1.00 0.00 C ATOM 477 O TYR A 35 0.788 -7.882 -0.870 1.00 0.00 O ATOM 478 CB TYR A 35 -1.474 -6.770 -2.049 1.00 0.00 C ATOM 479 CG TYR A 35 -2.149 -5.417 -2.058 1.00 0.00 C ATOM 480 CD1 TYR A 35 -1.639 -4.360 -1.313 1.00 0.00 C ATOM 481 CD2 TYR A 35 -3.294 -5.196 -2.811 1.00 0.00 C ATOM 482 CE1 TYR A 35 -2.253 -3.121 -1.319 1.00 0.00 C ATOM 483 CE2 TYR A 35 -3.914 -3.960 -2.823 1.00 0.00 C ATOM 484 CZ TYR A 35 -3.390 -2.927 -2.076 1.00 0.00 C ATOM 485 OH TYR A 35 -4.004 -1.696 -2.085 1.00 0.00 O ATOM 0 H TYR A 35 -0.705 -8.162 -4.283 1.00 0.00 H new ATOM 0 HA TYR A 35 0.281 -5.789 -2.807 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -2.145 -7.504 -2.494 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -1.306 -7.076 -1.016 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -0.749 -4.509 -0.720 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -3.708 -6.003 -3.397 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -1.845 -2.310 -0.734 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -4.804 -3.805 -3.415 1.00 0.00 H new ATOM 0 HH TYR A 35 -3.383 -1.023 -2.435 1.00 0.00 H new ATOM 495 N CYS A 36 1.723 -8.350 -2.865 1.00 0.00 N ATOM 496 CA CYS A 36 2.709 -9.272 -2.311 1.00 0.00 C ATOM 497 C CYS A 36 2.029 -10.351 -1.475 1.00 0.00 C ATOM 498 O CYS A 36 2.583 -10.826 -0.484 1.00 0.00 O ATOM 499 CB CYS A 36 3.727 -8.514 -1.459 1.00 0.00 C ATOM 500 SG CYS A 36 5.113 -7.809 -2.410 1.00 0.00 S ATOM 0 H CYS A 36 1.777 -8.233 -3.877 1.00 0.00 H new ATOM 0 HA CYS A 36 3.229 -9.752 -3.140 1.00 0.00 H new ATOM 0 HB2 CYS A 36 3.216 -7.709 -0.931 1.00 0.00 H new ATOM 0 HB3 CYS A 36 4.126 -9.189 -0.702 1.00 0.00 H new ATOM 505 N GLU A 37 0.821 -10.728 -1.882 1.00 0.00 N ATOM 506 CA GLU A 37 0.057 -11.746 -1.172 1.00 0.00 C ATOM 507 C GLU A 37 0.213 -13.111 -1.837 1.00 0.00 C ATOM 508 O GLU A 37 -0.703 -13.933 -1.810 1.00 0.00 O ATOM 509 CB GLU A 37 -1.421 -11.350 -1.119 1.00 0.00 C ATOM 510 CG GLU A 37 -2.132 -11.451 -2.461 1.00 0.00 C ATOM 511 CD GLU A 37 -2.728 -10.129 -2.908 1.00 0.00 C ATOM 512 OE1 GLU A 37 -3.829 -9.783 -2.430 1.00 0.00 O ATOM 513 OE2 GLU A 37 -2.093 -9.441 -3.734 1.00 0.00 O ATOM 0 H GLU A 37 0.350 -10.343 -2.701 1.00 0.00 H new ATOM 0 HA GLU A 37 0.445 -11.818 -0.156 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -1.933 -11.988 -0.398 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -1.501 -10.327 -0.752 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -1.428 -11.801 -3.216 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -2.923 -12.197 -2.393 1.00 0.00 H new ATOM 520 N ILE A 38 1.377 -13.345 -2.434 1.00 0.00 N ATOM 521 CA ILE A 38 1.651 -14.609 -3.105 1.00 0.00 C ATOM 522 C ILE A 38 3.020 -15.155 -2.711 1.00 0.00 C ATOM 523 O ILE A 38 3.176 -15.758 -1.649 1.00 0.00 O ATOM 524 CB ILE A 38 1.595 -14.457 -4.637 1.00 0.00 C ATOM 525 CG1 ILE A 38 0.327 -13.709 -5.051 1.00 0.00 C ATOM 526 CG2 ILE A 38 1.655 -15.822 -5.307 1.00 0.00 C ATOM 527 CD1 ILE A 38 -0.950 -14.449 -4.713 1.00 0.00 C ATOM 0 H ILE A 38 2.146 -12.675 -2.466 1.00 0.00 H new ATOM 0 HA ILE A 38 0.877 -15.308 -2.788 1.00 0.00 H new ATOM 0 HB ILE A 38 2.458 -13.876 -4.962 1.00 0.00 H new ATOM 0 HG12 ILE A 38 0.313 -12.735 -4.562 1.00 0.00 H new ATOM 0 HG13 ILE A 38 0.358 -13.526 -6.125 1.00 0.00 H new ATOM 0 HG21 ILE A 38 1.614 -15.698 -6.389 1.00 0.00 H new ATOM 0 HG22 ILE A 38 2.585 -16.321 -5.033 1.00 0.00 H new ATOM 0 HG23 ILE A 38 0.809 -16.426 -4.979 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -1.808 -13.859 -5.035 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -0.959 -15.412 -5.224 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -1.004 -14.609 -3.636 1.00 0.00 H new TER 539 ILE A 38 HETATM 540 C1 FUC A 39 9.790 -4.829 6.600 1.00 0.00 C HETATM 541 C2 FUC A 39 10.407 -5.498 7.824 1.00 0.00 C HETATM 542 C3 FUC A 39 9.671 -6.795 8.141 1.00 0.00 C HETATM 543 C4 FUC A 39 9.642 -7.684 6.903 1.00 0.00 C HETATM 544 C5 FUC A 39 9.051 -6.916 5.723 1.00 0.00 C HETATM 545 C6 FUC A 39 9.065 -7.723 4.440 1.00 0.00 C HETATM 546 O2 FUC A 39 10.331 -4.621 8.939 1.00 0.00 O HETATM 547 O3 FUC A 39 10.340 -7.481 9.215 1.00 0.00 O HETATM 548 O4 FUC A 39 10.961 -8.106 6.586 1.00 0.00 O HETATM 549 O5 FUC A 39 9.814 -5.719 5.482 1.00 0.00 O HETATM 0 HO4 FUC A 39 11.488 -8.178 7.409 1.00 0.00 H new HETATM 0 HO2 FUC A 39 9.582 -4.001 8.817 1.00 0.00 H new HETATM 0 H63 FUC A 39 10.092 -7.987 4.188 1.00 0.00 H new HETATM 0 H62 FUC A 39 8.479 -8.632 4.576 1.00 0.00 H new HETATM 0 H61 FUC A 39 8.634 -7.131 3.633 1.00 0.00 H new HETATM 0 H5 FUC A 39 8.019 -6.689 5.991 1.00 0.00 H new HETATM 0 H4 FUC A 39 9.022 -8.557 7.106 1.00 0.00 H new HETATM 0 H3 FUC A 39 8.649 -6.565 8.442 1.00 0.00 H new HETATM 0 H2 FUC A 39 11.452 -5.726 7.613 1.00 0.00 H new HETATM 560 C1 NAG A 40 9.521 -8.145 10.115 1.00 0.00 C HETATM 561 C2 NAG A 40 10.370 -8.797 11.201 1.00 0.00 C HETATM 562 C3 NAG A 40 9.471 -9.448 12.246 1.00 0.00 C HETATM 563 C4 NAG A 40 8.470 -8.428 12.774 1.00 0.00 C HETATM 564 C5 NAG A 40 7.707 -7.793 11.616 1.00 0.00 C HETATM 565 C6 NAG A 40 6.757 -6.705 12.076 1.00 0.00 C HETATM 566 C7 NAG A 40 12.484 -9.479 10.269 1.00 0.00 C HETATM 567 C8 NAG A 40 13.340 -10.577 9.660 1.00 0.00 C HETATM 568 N2 NAG A 40 11.239 -9.797 10.612 1.00 0.00 N HETATM 569 O3 NAG A 40 10.263 -9.936 13.318 1.00 0.00 O HETATM 570 O4 NAG A 40 7.553 -9.070 13.649 1.00 0.00 O HETATM 571 O5 NAG A 40 8.629 -7.187 10.691 1.00 0.00 O HETATM 572 O6 NAG A 40 5.408 -7.054 11.805 1.00 0.00 O HETATM 573 O7 NAG A 40 12.961 -8.358 10.452 1.00 0.00 O HETATM 0 HO6 NAG A 40 4.816 -6.336 12.113 1.00 0.00 H new HETATM 0 HO4 NAG A 40 7.128 -8.401 14.225 1.00 0.00 H new HETATM 0 HO3 NAG A 40 9.684 -10.353 13.990 1.00 0.00 H new HETATM 0 HN2 NAG A 40 10.895 -10.745 10.461 1.00 0.00 H new HETATM 0 H83 NAG A 40 13.435 -11.399 10.369 1.00 0.00 H new HETATM 0 H82 NAG A 40 12.871 -10.939 8.745 1.00 0.00 H new HETATM 0 H81 NAG A 40 14.329 -10.181 9.428 1.00 0.00 H new HETATM 0 H62 NAG A 40 6.884 -6.536 13.145 1.00 0.00 H new HETATM 0 H61 NAG A 40 7.001 -5.769 11.574 1.00 0.00 H new HETATM 0 H5 NAG A 40 7.136 -8.596 11.149 1.00 0.00 H new HETATM 0 H4 NAG A 40 9.009 -7.650 13.315 1.00 0.00 H new HETATM 0 H3 NAG A 40 8.931 -10.276 11.788 1.00 0.00 H new HETATM 0 H2 NAG A 40 10.978 -8.031 11.682 1.00 0.00 H new