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= -2.44 K(o=-2.4,f=-3.9!) USER MOD Single : A 7 SER OG : rot -60:sc= 0.323 USER MOD Single : A 8 ASN : amide:sc= -1.1 K(o=-1.1,f=-6.8!) USER MOD Single : A 11 GLN : amide:sc= -1.04 K(o=-1,f=-5.4!) USER MOD Single : A 12 ASN : amide:sc= -2.33 K(o=-2.3,f=-5.3!) USER MOD Single : A 19 GLN : amide:sc= -0.215 K(o=-0.21,f=-2.4!) USER MOD Single : A 24 GLN : amide:sc= -3.31 K(o=-3.3,f=-4.4!) USER MOD Single : A 28 MET CE :methyl 142:sc= -1.51 (180deg=-4.11!) USER MOD Single : A 31 TYR OH : rot 48:sc= 0.00611 USER MOD Single : A 35 TYR OH : rot 44:sc= 0.304 USER MOD Single : A 39 FUC O2 : rot 30:sc= 0.0136 USER MOD Single : A 39 FUC O4 : rot 36:sc= 0.0499 USER MOD Single : A 40 NAG O3 : rot 180:sc= 0 USER MOD Single : A 40 NAG O4 : rot 150:sc= 0 USER MOD Single : A 40 NAG O6 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -4.775 12.107 2.972 1.00 0.00 N ATOM 2 CA ASP A 1 -5.016 12.817 1.721 1.00 0.00 C ATOM 3 C ASP A 1 -5.133 11.840 0.556 1.00 0.00 C ATOM 4 O ASP A 1 -6.204 11.686 -0.032 1.00 0.00 O ATOM 5 CB ASP A 1 -3.890 13.817 1.453 1.00 0.00 C ATOM 6 CG ASP A 1 -4.149 14.662 0.222 1.00 0.00 C ATOM 7 OD1 ASP A 1 -5.306 15.090 0.027 1.00 0.00 O ATOM 8 OD2 ASP A 1 -3.194 14.896 -0.549 1.00 0.00 O ATOM 0 H1 ASP A 1 -4.699 12.792 3.751 1.00 0.00 H new ATOM 0 H2 ASP A 1 -5.564 11.456 3.159 1.00 0.00 H new ATOM 0 H3 ASP A 1 -3.890 11.566 2.899 1.00 0.00 H new ATOM 0 HA ASP A 1 -5.958 13.358 1.814 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -3.772 14.468 2.319 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -2.951 13.278 1.329 1.00 0.00 H new ATOM 13 N VAL A 2 -4.026 11.183 0.228 1.00 0.00 N ATOM 14 CA VAL A 2 -4.006 10.221 -0.866 1.00 0.00 C ATOM 15 C VAL A 2 -3.100 9.038 -0.542 1.00 0.00 C ATOM 16 O VAL A 2 -1.887 9.097 -0.750 1.00 0.00 O ATOM 17 CB VAL A 2 -3.531 10.872 -2.179 1.00 0.00 C ATOM 18 CG1 VAL A 2 -4.621 11.757 -2.763 1.00 0.00 C ATOM 19 CG2 VAL A 2 -2.254 11.668 -1.949 1.00 0.00 C ATOM 0 H VAL A 2 -3.132 11.299 0.704 1.00 0.00 H new ATOM 0 HA VAL A 2 -5.029 9.868 -0.994 1.00 0.00 H new ATOM 0 HB VAL A 2 -3.315 10.081 -2.897 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -4.266 12.208 -3.690 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -5.507 11.156 -2.968 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -4.872 12.543 -2.051 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -1.933 12.121 -2.887 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -2.441 12.451 -1.214 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -1.472 11.003 -1.581 1.00 0.00 H new ATOM 29 N ASN A 3 -3.696 7.965 -0.032 1.00 0.00 N ATOM 30 CA ASN A 3 -2.942 6.769 0.322 1.00 0.00 C ATOM 31 C ASN A 3 -3.875 5.662 0.805 1.00 0.00 C ATOM 32 O ASN A 3 -4.852 5.923 1.507 1.00 0.00 O ATOM 33 CB ASN A 3 -1.909 7.092 1.402 1.00 0.00 C ATOM 34 CG ASN A 3 -0.519 7.286 0.832 1.00 0.00 C ATOM 35 OD1 ASN A 3 -0.179 6.727 -0.211 1.00 0.00 O ATOM 36 ND2 ASN A 3 0.295 8.081 1.516 1.00 0.00 N ATOM 0 H ASN A 3 -4.698 7.900 0.145 1.00 0.00 H new ATOM 0 HA ASN A 3 -2.424 6.418 -0.570 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -2.211 7.996 1.931 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -1.889 6.285 2.135 1.00 0.00 H new ATOM 0 HD21 ASN A 3 1.244 8.249 1.182 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -0.029 8.524 2.376 1.00 0.00 H new ATOM 43 N GLU A 4 -3.566 4.428 0.424 1.00 0.00 N ATOM 44 CA GLU A 4 -4.377 3.281 0.817 1.00 0.00 C ATOM 45 C GLU A 4 -3.639 2.413 1.832 1.00 0.00 C ATOM 46 O GLU A 4 -3.823 1.197 1.872 1.00 0.00 O ATOM 47 CB GLU A 4 -4.748 2.448 -0.412 1.00 0.00 C ATOM 48 CG GLU A 4 -5.596 3.201 -1.424 1.00 0.00 C ATOM 49 CD GLU A 4 -7.056 2.793 -1.380 1.00 0.00 C ATOM 50 OE1 GLU A 4 -7.507 2.319 -0.317 1.00 0.00 O ATOM 51 OE2 GLU A 4 -7.746 2.949 -2.409 1.00 0.00 O ATOM 0 H GLU A 4 -2.760 4.196 -0.156 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.289 3.655 1.283 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -3.834 2.107 -0.898 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -5.288 1.558 -0.088 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -5.516 4.271 -1.235 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -5.203 3.024 -2.425 1.00 0.00 H new ATOM 58 N CYS A 5 -2.805 3.046 2.649 1.00 0.00 N ATOM 59 CA CYS A 5 -2.040 2.333 3.665 1.00 0.00 C ATOM 60 C CYS A 5 -2.466 2.755 5.067 1.00 0.00 C ATOM 61 O CYS A 5 -1.858 3.638 5.672 1.00 0.00 O ATOM 62 CB CYS A 5 -0.545 2.582 3.477 1.00 0.00 C ATOM 63 SG CYS A 5 0.512 1.758 4.710 1.00 0.00 S ATOM 0 H CYS A 5 -2.641 4.053 2.628 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.241 1.268 3.551 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.254 2.244 2.482 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -0.360 3.655 3.516 1.00 0.00 H new ATOM 68 N ILE A 6 -3.513 2.116 5.578 1.00 0.00 N ATOM 69 CA ILE A 6 -4.019 2.424 6.911 1.00 0.00 C ATOM 70 C ILE A 6 -3.762 1.273 7.874 1.00 0.00 C ATOM 71 O ILE A 6 -2.989 1.403 8.822 1.00 0.00 O ATOM 72 CB ILE A 6 -5.526 2.731 6.886 1.00 0.00 C ATOM 73 CG1 ILE A 6 -5.857 3.691 5.742 1.00 0.00 C ATOM 74 CG2 ILE A 6 -5.971 3.312 8.220 1.00 0.00 C ATOM 75 CD1 ILE A 6 -5.124 5.013 5.830 1.00 0.00 C ATOM 0 H ILE A 6 -4.027 1.383 5.090 1.00 0.00 H new ATOM 0 HA ILE A 6 -3.484 3.309 7.254 1.00 0.00 H new ATOM 0 HB ILE A 6 -6.067 1.800 6.719 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -5.612 3.212 4.794 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -6.931 3.880 5.736 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -7.040 3.524 8.186 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -5.768 2.595 9.015 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -5.424 4.234 8.416 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -5.407 5.643 4.987 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -5.387 5.514 6.762 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -4.049 4.835 5.805 1.00 0.00 H new ATOM 87 N SER A 7 -4.416 0.147 7.622 1.00 0.00 N ATOM 88 CA SER A 7 -4.262 -1.033 8.463 1.00 0.00 C ATOM 89 C SER A 7 -3.462 -2.114 7.741 1.00 0.00 C ATOM 90 O SER A 7 -3.922 -3.247 7.589 1.00 0.00 O ATOM 91 CB SER A 7 -5.633 -1.577 8.869 1.00 0.00 C ATOM 92 OG SER A 7 -5.505 -2.662 9.772 1.00 0.00 O ATOM 0 H SER A 7 -5.060 0.026 6.840 1.00 0.00 H new ATOM 0 HA SER A 7 -3.716 -0.743 9.360 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.220 -0.783 9.331 1.00 0.00 H new ATOM 0 HB3 SER A 7 -6.176 -1.901 7.981 1.00 0.00 H new ATOM 0 HG SER A 7 -5.003 -3.386 9.344 1.00 0.00 H new ATOM 98 N ASN A 8 -2.261 -1.757 7.298 1.00 0.00 N ATOM 99 CA ASN A 8 -1.395 -2.694 6.594 1.00 0.00 C ATOM 100 C ASN A 8 -2.088 -3.248 5.349 1.00 0.00 C ATOM 101 O ASN A 8 -2.786 -4.260 5.419 1.00 0.00 O ATOM 102 CB ASN A 8 -0.995 -3.840 7.526 1.00 0.00 C ATOM 103 CG ASN A 8 -0.100 -4.853 6.854 1.00 0.00 C ATOM 104 OD1 ASN A 8 0.241 -4.722 5.679 1.00 0.00 O ATOM 105 ND2 ASN A 8 0.284 -5.873 7.605 1.00 0.00 N ATOM 0 H ASN A 8 -1.865 -0.824 7.415 1.00 0.00 H new ATOM 0 HA ASN A 8 -0.499 -2.160 6.277 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -0.484 -3.432 8.398 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -1.894 -4.339 7.888 1.00 0.00 H new ATOM 0 HD21 ASN A 8 0.890 -6.595 7.214 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -0.026 -5.937 8.575 1.00 0.00 H new ATOM 112 N PRO A 9 -1.908 -2.590 4.190 1.00 0.00 N ATOM 113 CA PRO A 9 -2.523 -3.025 2.932 1.00 0.00 C ATOM 114 C PRO A 9 -2.044 -4.406 2.499 1.00 0.00 C ATOM 115 O PRO A 9 -2.772 -5.147 1.837 1.00 0.00 O ATOM 116 CB PRO A 9 -2.080 -1.966 1.917 1.00 0.00 C ATOM 117 CG PRO A 9 -0.887 -1.315 2.527 1.00 0.00 C ATOM 118 CD PRO A 9 -1.093 -1.374 4.014 1.00 0.00 C ATOM 0 HA PRO A 9 -3.606 -3.112 3.026 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -1.833 -2.420 0.957 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -2.873 -1.241 1.733 1.00 0.00 H new ATOM 0 HG2 PRO A 9 0.028 -1.832 2.240 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -0.790 -0.284 2.188 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -0.146 -1.442 4.550 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -1.606 -0.487 4.385 1.00 0.00 H new ATOM 126 N CYS A 10 -0.815 -4.748 2.873 1.00 0.00 N ATOM 127 CA CYS A 10 -0.245 -6.041 2.517 1.00 0.00 C ATOM 128 C CYS A 10 -1.051 -7.177 3.141 1.00 0.00 C ATOM 129 O CYS A 10 -1.844 -6.957 4.054 1.00 0.00 O ATOM 130 CB CYS A 10 1.218 -6.121 2.958 1.00 0.00 C ATOM 131 SG CYS A 10 2.193 -4.635 2.554 1.00 0.00 S ATOM 0 H CYS A 10 -0.197 -4.149 3.421 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.287 -6.145 1.433 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.254 -6.286 4.035 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.682 -6.987 2.487 1.00 0.00 H new ATOM 136 N GLN A 11 -0.851 -8.389 2.632 1.00 0.00 N ATOM 137 CA GLN A 11 -1.571 -9.555 3.132 1.00 0.00 C ATOM 138 C GLN A 11 -0.630 -10.543 3.819 1.00 0.00 C ATOM 139 O GLN A 11 -1.031 -11.257 4.737 1.00 0.00 O ATOM 140 CB GLN A 11 -2.304 -10.249 1.981 1.00 0.00 C ATOM 141 CG GLN A 11 -3.817 -10.138 2.066 1.00 0.00 C ATOM 142 CD GLN A 11 -4.387 -10.856 3.274 1.00 0.00 C ATOM 143 OE1 GLN A 11 -3.870 -10.732 4.385 1.00 0.00 O ATOM 144 NE2 GLN A 11 -5.457 -11.612 3.063 1.00 0.00 N ATOM 0 H GLN A 11 -0.197 -8.589 1.875 1.00 0.00 H new ATOM 0 HA GLN A 11 -2.294 -9.210 3.871 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -1.969 -9.819 1.037 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -2.026 -11.303 1.968 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -4.099 -9.086 2.107 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -4.260 -10.552 1.160 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -5.852 -11.686 2.126 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -5.884 -12.119 3.838 1.00 0.00 H new ATOM 153 N ASN A 12 0.617 -10.589 3.363 1.00 0.00 N ATOM 154 CA ASN A 12 1.602 -11.501 3.932 1.00 0.00 C ATOM 155 C ASN A 12 2.381 -10.854 5.077 1.00 0.00 C ATOM 156 O ASN A 12 3.407 -11.378 5.511 1.00 0.00 O ATOM 157 CB ASN A 12 2.567 -11.975 2.844 1.00 0.00 C ATOM 158 CG ASN A 12 2.172 -13.312 2.266 1.00 0.00 C ATOM 159 OD1 ASN A 12 1.255 -13.972 2.756 1.00 0.00 O ATOM 160 ND2 ASN A 12 2.869 -13.718 1.218 1.00 0.00 N ATOM 0 H ASN A 12 0.969 -10.007 2.603 1.00 0.00 H new ATOM 0 HA ASN A 12 1.064 -12.356 4.340 1.00 0.00 H new ATOM 0 HB2 ASN A 12 2.603 -11.234 2.046 1.00 0.00 H new ATOM 0 HB3 ASN A 12 3.572 -12.045 3.259 1.00 0.00 H new ATOM 0 HD21 ASN A 12 2.656 -14.614 0.780 1.00 0.00 H new ATOM 0 HD22 ASN A 12 3.620 -13.135 0.848 1.00 0.00 H new ATOM 167 N ASP A 13 1.892 -9.716 5.566 1.00 0.00 N ATOM 168 CA ASP A 13 2.549 -9.007 6.661 1.00 0.00 C ATOM 169 C ASP A 13 3.816 -8.320 6.169 1.00 0.00 C ATOM 170 O ASP A 13 4.908 -8.556 6.685 1.00 0.00 O ATOM 171 CB ASP A 13 2.880 -9.968 7.807 1.00 0.00 C ATOM 172 CG ASP A 13 2.798 -9.300 9.164 1.00 0.00 C ATOM 173 OD1 ASP A 13 3.333 -8.181 9.309 1.00 0.00 O ATOM 174 OD2 ASP A 13 2.197 -9.895 10.083 1.00 0.00 O ATOM 0 H ASP A 13 1.044 -9.266 5.221 1.00 0.00 H new ATOM 0 HA ASP A 13 1.862 -8.247 7.034 1.00 0.00 H new ATOM 0 HB2 ASP A 13 2.192 -10.813 7.779 1.00 0.00 H new ATOM 0 HB3 ASP A 13 3.883 -10.369 7.663 1.00 0.00 H new ATOM 179 N ALA A 14 3.657 -7.474 5.160 1.00 0.00 N ATOM 180 CA ALA A 14 4.780 -6.752 4.583 1.00 0.00 C ATOM 181 C ALA A 14 4.941 -5.378 5.226 1.00 0.00 C ATOM 182 O ALA A 14 4.131 -4.972 6.059 1.00 0.00 O ATOM 183 CB ALA A 14 4.586 -6.619 3.080 1.00 0.00 C ATOM 0 H ALA A 14 2.758 -7.271 4.724 1.00 0.00 H new ATOM 0 HA ALA A 14 5.692 -7.317 4.778 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.429 -6.078 2.651 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.526 -7.611 2.632 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.664 -6.073 2.879 1.00 0.00 H new ATOM 189 N THR A 15 5.993 -4.666 4.833 1.00 0.00 N ATOM 190 CA THR A 15 6.258 -3.336 5.370 1.00 0.00 C ATOM 191 C THR A 15 5.574 -2.267 4.525 1.00 0.00 C ATOM 192 O THR A 15 5.558 -2.349 3.297 1.00 0.00 O ATOM 193 CB THR A 15 7.765 -3.072 5.421 1.00 0.00 C ATOM 194 OG1 THR A 15 8.422 -4.031 6.234 1.00 0.00 O ATOM 195 CG2 THR A 15 8.115 -1.702 5.961 1.00 0.00 C ATOM 0 H THR A 15 6.675 -4.987 4.146 1.00 0.00 H new ATOM 0 HA THR A 15 5.855 -3.292 6.382 1.00 0.00 H new ATOM 0 HB THR A 15 8.100 -3.137 4.386 1.00 0.00 H new ATOM 0 HG21 THR A 15 9.198 -1.580 5.970 1.00 0.00 H new ATOM 0 HG22 THR A 15 7.669 -0.936 5.326 1.00 0.00 H new ATOM 0 HG23 THR A 15 7.730 -1.602 6.976 1.00 0.00 H new ATOM 202 N CYS A 16 5.009 -1.264 5.189 1.00 0.00 N ATOM 203 CA CYS A 16 4.322 -0.179 4.494 1.00 0.00 C ATOM 204 C CYS A 16 4.920 1.173 4.870 1.00 0.00 C ATOM 205 O CYS A 16 4.732 1.657 5.986 1.00 0.00 O ATOM 206 CB CYS A 16 2.829 -0.198 4.822 1.00 0.00 C ATOM 207 SG CYS A 16 1.787 0.648 3.588 1.00 0.00 S ATOM 0 H CYS A 16 5.013 -1.179 6.205 1.00 0.00 H new ATOM 0 HA CYS A 16 4.453 -0.329 3.422 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.500 -1.233 4.911 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.675 0.270 5.794 1.00 0.00 H new ATOM 212 N LEU A 17 5.639 1.778 3.931 1.00 0.00 N ATOM 213 CA LEU A 17 6.263 3.075 4.162 1.00 0.00 C ATOM 214 C LEU A 17 5.431 4.196 3.547 1.00 0.00 C ATOM 215 O LEU A 17 4.685 3.975 2.594 1.00 0.00 O ATOM 216 CB LEU A 17 7.677 3.095 3.580 1.00 0.00 C ATOM 217 CG LEU A 17 8.734 2.379 4.423 1.00 0.00 C ATOM 218 CD1 LEU A 17 10.093 2.443 3.744 1.00 0.00 C ATOM 219 CD2 LEU A 17 8.802 2.987 5.816 1.00 0.00 C ATOM 0 H LEU A 17 5.804 1.390 3.002 1.00 0.00 H new ATOM 0 HA LEU A 17 6.319 3.237 5.238 1.00 0.00 H new ATOM 0 HB2 LEU A 17 7.653 2.638 2.591 1.00 0.00 H new ATOM 0 HB3 LEU A 17 7.983 4.132 3.445 1.00 0.00 H new ATOM 0 HG LEU A 17 8.449 1.331 4.517 1.00 0.00 H new ATOM 0 HD11 LEU A 17 10.831 1.928 4.359 1.00 0.00 H new ATOM 0 HD12 LEU A 17 10.035 1.962 2.768 1.00 0.00 H new ATOM 0 HD13 LEU A 17 10.388 3.485 3.618 1.00 0.00 H new ATOM 0 HD21 LEU A 17 9.559 2.467 6.404 1.00 0.00 H new ATOM 0 HD22 LEU A 17 9.064 4.042 5.740 1.00 0.00 H new ATOM 0 HD23 LEU A 17 7.832 2.888 6.304 1.00 0.00 H new ATOM 231 N ASP A 18 5.564 5.398 4.099 1.00 0.00 N ATOM 232 CA ASP A 18 4.823 6.552 3.603 1.00 0.00 C ATOM 233 C ASP A 18 5.774 7.641 3.116 1.00 0.00 C ATOM 234 O ASP A 18 6.173 8.518 3.881 1.00 0.00 O ATOM 235 CB ASP A 18 3.908 7.106 4.696 1.00 0.00 C ATOM 236 CG ASP A 18 2.516 7.416 4.183 1.00 0.00 C ATOM 237 OD1 ASP A 18 2.406 8.077 3.129 1.00 0.00 O ATOM 238 OD2 ASP A 18 1.535 6.997 4.833 1.00 0.00 O ATOM 0 H ASP A 18 6.177 5.598 4.889 1.00 0.00 H new ATOM 0 HA ASP A 18 4.213 6.226 2.761 1.00 0.00 H new ATOM 0 HB2 ASP A 18 3.840 6.384 5.509 1.00 0.00 H new ATOM 0 HB3 ASP A 18 4.349 8.012 5.111 1.00 0.00 H new ATOM 243 N GLN A 19 6.131 7.579 1.838 1.00 0.00 N ATOM 244 CA GLN A 19 7.035 8.560 1.248 1.00 0.00 C ATOM 245 C GLN A 19 6.464 9.114 -0.052 1.00 0.00 C ATOM 246 O GLN A 19 6.470 10.322 -0.283 1.00 0.00 O ATOM 247 CB GLN A 19 8.407 7.932 0.991 1.00 0.00 C ATOM 248 CG GLN A 19 9.299 7.896 2.221 1.00 0.00 C ATOM 249 CD GLN A 19 10.160 6.650 2.280 1.00 0.00 C ATOM 250 OE1 GLN A 19 10.102 5.799 1.393 1.00 0.00 O ATOM 251 NE2 GLN A 19 10.965 6.536 3.330 1.00 0.00 N ATOM 0 H GLN A 19 5.808 6.860 1.191 1.00 0.00 H new ATOM 0 HA GLN A 19 7.147 9.383 1.953 1.00 0.00 H new ATOM 0 HB2 GLN A 19 8.269 6.915 0.623 1.00 0.00 H new ATOM 0 HB3 GLN A 19 8.911 8.491 0.203 1.00 0.00 H new ATOM 0 HG2 GLN A 19 9.941 8.777 2.226 1.00 0.00 H new ATOM 0 HG3 GLN A 19 8.679 7.948 3.116 1.00 0.00 H new ATOM 0 HE21 GLN A 19 10.981 7.266 4.042 1.00 0.00 H new ATOM 0 HE22 GLN A 19 11.567 5.718 3.424 1.00 0.00 H new ATOM 260 N ILE A 20 5.970 8.218 -0.899 1.00 0.00 N ATOM 261 CA ILE A 20 5.394 8.610 -2.178 1.00 0.00 C ATOM 262 C ILE A 20 3.872 8.685 -2.094 1.00 0.00 C ATOM 263 O ILE A 20 3.263 8.106 -1.194 1.00 0.00 O ATOM 264 CB ILE A 20 5.787 7.627 -3.297 1.00 0.00 C ATOM 265 CG1 ILE A 20 7.291 7.343 -3.251 1.00 0.00 C ATOM 266 CG2 ILE A 20 5.388 8.181 -4.657 1.00 0.00 C ATOM 267 CD1 ILE A 20 7.711 6.167 -4.107 1.00 0.00 C ATOM 0 H ILE A 20 5.957 7.214 -0.722 1.00 0.00 H new ATOM 0 HA ILE A 20 5.792 9.596 -2.416 1.00 0.00 H new ATOM 0 HB ILE A 20 5.253 6.690 -3.139 1.00 0.00 H new ATOM 0 HG12 ILE A 20 7.830 8.232 -3.579 1.00 0.00 H new ATOM 0 HG13 ILE A 20 7.585 7.154 -2.219 1.00 0.00 H new ATOM 0 HG21 ILE A 20 5.673 7.474 -5.436 1.00 0.00 H new ATOM 0 HG22 ILE A 20 4.309 8.336 -4.685 1.00 0.00 H new ATOM 0 HG23 ILE A 20 5.895 9.131 -4.826 1.00 0.00 H new ATOM 0 HD11 ILE A 20 8.789 6.024 -4.026 1.00 0.00 H new ATOM 0 HD12 ILE A 20 7.199 5.267 -3.766 1.00 0.00 H new ATOM 0 HD13 ILE A 20 7.448 6.362 -5.147 1.00 0.00 H new ATOM 279 N GLY A 21 3.264 9.401 -3.036 1.00 0.00 N ATOM 280 CA GLY A 21 1.818 9.538 -3.049 1.00 0.00 C ATOM 281 C GLY A 21 1.103 8.202 -2.969 1.00 0.00 C ATOM 282 O GLY A 21 -0.033 8.125 -2.500 1.00 0.00 O ATOM 0 H GLY A 21 3.747 9.889 -3.791 1.00 0.00 H new ATOM 0 HA2 GLY A 21 1.509 10.162 -2.210 1.00 0.00 H new ATOM 0 HA3 GLY A 21 1.514 10.054 -3.960 1.00 0.00 H new ATOM 286 N GLU A 22 1.771 7.147 -3.425 1.00 0.00 N ATOM 287 CA GLU A 22 1.193 5.809 -3.402 1.00 0.00 C ATOM 288 C GLU A 22 1.728 5.009 -2.219 1.00 0.00 C ATOM 289 O GLU A 22 2.577 5.488 -1.467 1.00 0.00 O ATOM 290 CB GLU A 22 1.500 5.076 -4.709 1.00 0.00 C ATOM 291 CG GLU A 22 2.965 5.138 -5.111 1.00 0.00 C ATOM 292 CD GLU A 22 3.279 4.261 -6.306 1.00 0.00 C ATOM 293 OE1 GLU A 22 3.416 3.033 -6.122 1.00 0.00 O ATOM 294 OE2 GLU A 22 3.389 4.801 -7.427 1.00 0.00 O ATOM 0 H GLU A 22 2.713 7.193 -3.815 1.00 0.00 H new ATOM 0 HA GLU A 22 0.113 5.907 -3.294 1.00 0.00 H new ATOM 0 HB2 GLU A 22 1.203 4.032 -4.609 1.00 0.00 H new ATOM 0 HB3 GLU A 22 0.894 5.505 -5.507 1.00 0.00 H new ATOM 0 HG2 GLU A 22 3.231 6.169 -5.342 1.00 0.00 H new ATOM 0 HG3 GLU A 22 3.583 4.831 -4.267 1.00 0.00 H new ATOM 301 N PHE A 23 1.226 3.790 -2.059 1.00 0.00 N ATOM 302 CA PHE A 23 1.655 2.924 -0.966 1.00 0.00 C ATOM 303 C PHE A 23 2.846 2.067 -1.383 1.00 0.00 C ATOM 304 O PHE A 23 2.972 1.686 -2.547 1.00 0.00 O ATOM 305 CB PHE A 23 0.502 2.031 -0.514 1.00 0.00 C ATOM 306 CG PHE A 23 0.033 1.083 -1.573 1.00 0.00 C ATOM 307 CD1 PHE A 23 0.608 -0.170 -1.699 1.00 0.00 C ATOM 308 CD2 PHE A 23 -0.983 1.443 -2.441 1.00 0.00 C ATOM 309 CE1 PHE A 23 0.178 -1.049 -2.675 1.00 0.00 C ATOM 310 CE2 PHE A 23 -1.419 0.569 -3.419 1.00 0.00 C ATOM 311 CZ PHE A 23 -0.837 -0.680 -3.537 1.00 0.00 C ATOM 0 H PHE A 23 0.522 3.379 -2.672 1.00 0.00 H new ATOM 0 HA PHE A 23 1.962 3.558 -0.134 1.00 0.00 H new ATOM 0 HB2 PHE A 23 0.815 1.461 0.361 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -0.333 2.658 -0.203 1.00 0.00 H new ATOM 0 HD1 PHE A 23 1.401 -0.464 -1.027 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -1.440 2.418 -2.353 1.00 0.00 H new ATOM 0 HE1 PHE A 23 0.635 -2.024 -2.764 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -2.213 0.861 -4.090 1.00 0.00 H new ATOM 0 HZ PHE A 23 -1.175 -1.365 -4.301 1.00 0.00 H new ATOM 321 N GLN A 24 3.717 1.767 -0.426 1.00 0.00 N ATOM 322 CA GLN A 24 4.898 0.954 -0.694 1.00 0.00 C ATOM 323 C GLN A 24 4.904 -0.299 0.177 1.00 0.00 C ATOM 324 O GLN A 24 5.277 -0.251 1.349 1.00 0.00 O ATOM 325 CB GLN A 24 6.171 1.770 -0.450 1.00 0.00 C ATOM 326 CG GLN A 24 7.020 1.956 -1.697 1.00 0.00 C ATOM 327 CD GLN A 24 6.652 3.207 -2.471 1.00 0.00 C ATOM 328 OE1 GLN A 24 6.553 4.295 -1.905 1.00 0.00 O ATOM 329 NE2 GLN A 24 6.446 3.056 -3.775 1.00 0.00 N ATOM 0 H GLN A 24 3.628 2.074 0.542 1.00 0.00 H new ATOM 0 HA GLN A 24 4.869 0.646 -1.739 1.00 0.00 H new ATOM 0 HB2 GLN A 24 5.896 2.749 -0.058 1.00 0.00 H new ATOM 0 HB3 GLN A 24 6.768 1.276 0.316 1.00 0.00 H new ATOM 0 HG2 GLN A 24 8.071 2.005 -1.413 1.00 0.00 H new ATOM 0 HG3 GLN A 24 6.905 1.086 -2.344 1.00 0.00 H new ATOM 0 HE21 GLN A 24 6.539 2.135 -4.203 1.00 0.00 H new ATOM 0 HE22 GLN A 24 6.195 3.861 -4.348 1.00 0.00 H new ATOM 338 N CYS A 25 4.488 -1.420 -0.406 1.00 0.00 N ATOM 339 CA CYS A 25 4.446 -2.686 0.317 1.00 0.00 C ATOM 340 C CYS A 25 5.689 -3.519 0.027 1.00 0.00 C ATOM 341 O CYS A 25 5.872 -4.013 -1.086 1.00 0.00 O ATOM 342 CB CYS A 25 3.191 -3.473 -0.066 1.00 0.00 C ATOM 343 SG CYS A 25 3.040 -5.087 0.766 1.00 0.00 S ATOM 0 H CYS A 25 4.176 -1.477 -1.375 1.00 0.00 H new ATOM 0 HA CYS A 25 4.419 -2.466 1.384 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.313 -2.872 0.169 1.00 0.00 H new ATOM 0 HB3 CYS A 25 3.190 -3.631 -1.144 1.00 0.00 H new ATOM 348 N ILE A 26 6.541 -3.675 1.035 1.00 0.00 N ATOM 349 CA ILE A 26 7.765 -4.452 0.887 1.00 0.00 C ATOM 350 C ILE A 26 7.526 -5.916 1.237 1.00 0.00 C ATOM 351 O ILE A 26 7.459 -6.281 2.410 1.00 0.00 O ATOM 352 CB ILE A 26 8.896 -3.902 1.777 1.00 0.00 C ATOM 353 CG1 ILE A 26 8.976 -2.378 1.659 1.00 0.00 C ATOM 354 CG2 ILE A 26 10.225 -4.539 1.397 1.00 0.00 C ATOM 355 CD1 ILE A 26 9.955 -1.749 2.628 1.00 0.00 C ATOM 0 H ILE A 26 6.406 -3.273 1.963 1.00 0.00 H new ATOM 0 HA ILE A 26 8.067 -4.371 -0.157 1.00 0.00 H new ATOM 0 HB ILE A 26 8.676 -4.154 2.814 1.00 0.00 H new ATOM 0 HG12 ILE A 26 9.264 -2.115 0.641 1.00 0.00 H new ATOM 0 HG13 ILE A 26 7.986 -1.956 1.829 1.00 0.00 H new ATOM 0 HG21 ILE A 26 11.015 -4.141 2.034 1.00 0.00 H new ATOM 0 HG22 ILE A 26 10.162 -5.619 1.529 1.00 0.00 H new ATOM 0 HG23 ILE A 26 10.452 -4.314 0.355 1.00 0.00 H new ATOM 0 HD11 ILE A 26 9.961 -0.668 2.489 1.00 0.00 H new ATOM 0 HD12 ILE A 26 9.656 -1.982 3.650 1.00 0.00 H new ATOM 0 HD13 ILE A 26 10.954 -2.144 2.443 1.00 0.00 H new ATOM 367 N CYS A 27 7.395 -6.751 0.212 1.00 0.00 N ATOM 368 CA CYS A 27 7.161 -8.176 0.414 1.00 0.00 C ATOM 369 C CYS A 27 8.468 -8.910 0.692 1.00 0.00 C ATOM 370 O CYS A 27 9.549 -8.328 0.603 1.00 0.00 O ATOM 371 CB CYS A 27 6.472 -8.780 -0.811 1.00 0.00 C ATOM 372 SG CYS A 27 5.304 -10.123 -0.422 1.00 0.00 S ATOM 0 H CYS A 27 7.447 -6.466 -0.766 1.00 0.00 H new ATOM 0 HA CYS A 27 6.511 -8.292 1.281 1.00 0.00 H new ATOM 0 HB2 CYS A 27 5.938 -7.991 -1.340 1.00 0.00 H new ATOM 0 HB3 CYS A 27 7.233 -9.161 -1.492 1.00 0.00 H new ATOM 377 N MET A 28 8.359 -10.190 1.029 1.00 0.00 N ATOM 378 CA MET A 28 9.532 -11.007 1.321 1.00 0.00 C ATOM 379 C MET A 28 10.509 -11.001 0.146 1.00 0.00 C ATOM 380 O MET A 28 10.191 -10.501 -0.933 1.00 0.00 O ATOM 381 CB MET A 28 9.107 -12.443 1.645 1.00 0.00 C ATOM 382 CG MET A 28 9.265 -12.807 3.111 1.00 0.00 C ATOM 383 SD MET A 28 9.617 -14.558 3.358 1.00 0.00 S ATOM 384 CE MET A 28 11.322 -14.487 3.904 1.00 0.00 C ATOM 0 H MET A 28 7.471 -10.685 1.107 1.00 0.00 H new ATOM 0 HA MET A 28 10.037 -10.580 2.187 1.00 0.00 H new ATOM 0 HB2 MET A 28 8.065 -12.579 1.356 1.00 0.00 H new ATOM 0 HB3 MET A 28 9.698 -13.133 1.042 1.00 0.00 H new ATOM 0 HG2 MET A 28 10.071 -12.214 3.544 1.00 0.00 H new ATOM 0 HG3 MET A 28 8.353 -12.545 3.647 1.00 0.00 H new ATOM 0 HE1 MET A 28 11.487 -15.234 4.681 1.00 0.00 H new ATOM 0 HE2 MET A 28 11.983 -14.688 3.061 1.00 0.00 H new ATOM 0 HE3 MET A 28 11.535 -13.495 4.303 1.00 0.00 H new ATOM 394 N PRO A 29 11.717 -11.558 0.341 1.00 0.00 N ATOM 395 CA PRO A 29 12.739 -11.613 -0.705 1.00 0.00 C ATOM 396 C PRO A 29 12.449 -12.687 -1.749 1.00 0.00 C ATOM 397 O PRO A 29 12.792 -13.854 -1.564 1.00 0.00 O ATOM 398 CB PRO A 29 14.008 -11.951 0.070 1.00 0.00 C ATOM 399 CG PRO A 29 13.532 -12.741 1.238 1.00 0.00 C ATOM 400 CD PRO A 29 12.182 -12.178 1.599 1.00 0.00 C ATOM 0 HA PRO A 29 12.798 -10.682 -1.269 1.00 0.00 H new ATOM 0 HB2 PRO A 29 14.705 -12.526 -0.540 1.00 0.00 H new ATOM 0 HB3 PRO A 29 14.531 -11.049 0.388 1.00 0.00 H new ATOM 0 HG2 PRO A 29 13.459 -13.800 0.989 1.00 0.00 H new ATOM 0 HG3 PRO A 29 14.226 -12.657 2.074 1.00 0.00 H new ATOM 0 HD2 PRO A 29 11.500 -12.958 1.938 1.00 0.00 H new ATOM 0 HD3 PRO A 29 12.255 -11.446 2.404 1.00 0.00 H new ATOM 408 N GLY A 30 11.813 -12.283 -2.845 1.00 0.00 N ATOM 409 CA GLY A 30 11.488 -13.223 -3.901 1.00 0.00 C ATOM 410 C GLY A 30 10.036 -13.656 -3.869 1.00 0.00 C ATOM 411 O GLY A 30 9.733 -14.845 -3.974 1.00 0.00 O ATOM 0 H GLY A 30 11.518 -11.322 -3.020 1.00 0.00 H new ATOM 0 HA2 GLY A 30 11.706 -12.768 -4.867 1.00 0.00 H new ATOM 0 HA3 GLY A 30 12.127 -14.101 -3.810 1.00 0.00 H new ATOM 415 N TYR A 31 9.135 -12.690 -3.722 1.00 0.00 N ATOM 416 CA TYR A 31 7.706 -12.978 -3.676 1.00 0.00 C ATOM 417 C TYR A 31 6.989 -12.369 -4.877 1.00 0.00 C ATOM 418 O TYR A 31 7.623 -11.821 -5.778 1.00 0.00 O ATOM 419 CB TYR A 31 7.102 -12.440 -2.378 1.00 0.00 C ATOM 420 CG TYR A 31 7.030 -13.469 -1.271 1.00 0.00 C ATOM 421 CD1 TYR A 31 8.176 -14.110 -0.818 1.00 0.00 C ATOM 422 CD2 TYR A 31 5.817 -13.797 -0.681 1.00 0.00 C ATOM 423 CE1 TYR A 31 8.115 -15.051 0.191 1.00 0.00 C ATOM 424 CE2 TYR A 31 5.747 -14.737 0.330 1.00 0.00 C ATOM 425 CZ TYR A 31 6.898 -15.361 0.763 1.00 0.00 C ATOM 426 OH TYR A 31 6.833 -16.297 1.768 1.00 0.00 O ATOM 0 H TYR A 31 9.369 -11.701 -3.633 1.00 0.00 H new ATOM 0 HA TYR A 31 7.575 -14.060 -3.710 1.00 0.00 H new ATOM 0 HB2 TYR A 31 7.694 -11.591 -2.036 1.00 0.00 H new ATOM 0 HB3 TYR A 31 6.098 -12.067 -2.582 1.00 0.00 H new ATOM 0 HD1 TYR A 31 9.130 -13.869 -1.262 1.00 0.00 H new ATOM 0 HD2 TYR A 31 4.914 -13.310 -1.017 1.00 0.00 H new ATOM 0 HE1 TYR A 31 9.015 -15.542 0.531 1.00 0.00 H new ATOM 0 HE2 TYR A 31 4.796 -14.982 0.779 1.00 0.00 H new ATOM 0 HH TYR A 31 7.522 -16.106 2.438 1.00 0.00 H new ATOM 436 N GLU A 32 5.664 -12.470 -4.883 1.00 0.00 N ATOM 437 CA GLU A 32 4.862 -11.930 -5.973 1.00 0.00 C ATOM 438 C GLU A 32 3.563 -11.326 -5.445 1.00 0.00 C ATOM 439 O GLU A 32 3.404 -11.128 -4.240 1.00 0.00 O ATOM 440 CB GLU A 32 4.555 -13.024 -7.000 1.00 0.00 C ATOM 441 CG GLU A 32 5.222 -12.798 -8.347 1.00 0.00 C ATOM 442 CD GLU A 32 6.294 -13.828 -8.648 1.00 0.00 C ATOM 443 OE1 GLU A 32 7.405 -13.708 -8.090 1.00 0.00 O ATOM 444 OE2 GLU A 32 6.023 -14.752 -9.442 1.00 0.00 O ATOM 0 H GLU A 32 5.123 -12.921 -4.145 1.00 0.00 H new ATOM 0 HA GLU A 32 5.436 -11.140 -6.458 1.00 0.00 H new ATOM 0 HB2 GLU A 32 4.877 -13.986 -6.601 1.00 0.00 H new ATOM 0 HB3 GLU A 32 3.476 -13.084 -7.144 1.00 0.00 H new ATOM 0 HG2 GLU A 32 4.466 -12.826 -9.132 1.00 0.00 H new ATOM 0 HG3 GLU A 32 5.665 -11.802 -8.366 1.00 0.00 H new ATOM 451 N GLY A 33 2.639 -11.036 -6.355 1.00 0.00 N ATOM 452 CA GLY A 33 1.367 -10.457 -5.961 1.00 0.00 C ATOM 453 C GLY A 33 1.384 -8.942 -5.994 1.00 0.00 C ATOM 454 O GLY A 33 2.444 -8.329 -6.116 1.00 0.00 O ATOM 0 H GLY A 33 2.748 -11.191 -7.357 1.00 0.00 H new ATOM 0 HA2 GLY A 33 0.584 -10.823 -6.625 1.00 0.00 H new ATOM 0 HA3 GLY A 33 1.115 -10.793 -4.955 1.00 0.00 H new ATOM 458 N VAL A 34 0.206 -8.337 -5.885 1.00 0.00 N ATOM 459 CA VAL A 34 0.089 -6.884 -5.902 1.00 0.00 C ATOM 460 C VAL A 34 0.190 -6.309 -4.494 1.00 0.00 C ATOM 461 O VAL A 34 0.876 -5.311 -4.268 1.00 0.00 O ATOM 462 CB VAL A 34 -1.242 -6.435 -6.533 1.00 0.00 C ATOM 463 CG1 VAL A 34 -1.261 -4.926 -6.726 1.00 0.00 C ATOM 464 CG2 VAL A 34 -1.475 -7.151 -7.855 1.00 0.00 C ATOM 0 H VAL A 34 -0.681 -8.830 -5.784 1.00 0.00 H new ATOM 0 HA VAL A 34 0.914 -6.507 -6.506 1.00 0.00 H new ATOM 0 HB VAL A 34 -2.052 -6.701 -5.854 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -2.210 -4.628 -7.173 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -1.145 -4.434 -5.760 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -0.442 -4.633 -7.383 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -2.420 -6.821 -8.286 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -0.662 -6.919 -8.543 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -1.510 -8.227 -7.685 1.00 0.00 H new ATOM 474 N TYR A 35 -0.495 -6.943 -3.549 1.00 0.00 N ATOM 475 CA TYR A 35 -0.482 -6.495 -2.161 1.00 0.00 C ATOM 476 C TYR A 35 0.320 -7.455 -1.288 1.00 0.00 C ATOM 477 O TYR A 35 -0.021 -7.686 -0.129 1.00 0.00 O ATOM 478 CB TYR A 35 -1.912 -6.374 -1.629 1.00 0.00 C ATOM 479 CG TYR A 35 -2.486 -4.979 -1.745 1.00 0.00 C ATOM 480 CD1 TYR A 35 -1.747 -3.869 -1.358 1.00 0.00 C ATOM 481 CD2 TYR A 35 -3.767 -4.773 -2.242 1.00 0.00 C ATOM 482 CE1 TYR A 35 -2.268 -2.593 -1.462 1.00 0.00 C ATOM 483 CE2 TYR A 35 -4.295 -3.501 -2.349 1.00 0.00 C ATOM 484 CZ TYR A 35 -3.541 -2.414 -1.960 1.00 0.00 C ATOM 485 OH TYR A 35 -4.063 -1.146 -2.066 1.00 0.00 O ATOM 0 H TYR A 35 -1.067 -7.770 -3.719 1.00 0.00 H new ATOM 0 HA TYR A 35 -0.005 -5.516 -2.125 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -2.553 -7.068 -2.173 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -1.928 -6.679 -0.583 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -0.749 -4.005 -0.969 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -4.360 -5.622 -2.550 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -1.681 -1.740 -1.155 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -5.293 -3.359 -2.735 1.00 0.00 H new ATOM 0 HH TYR A 35 -3.384 -0.542 -2.432 1.00 0.00 H new ATOM 495 N CYS A 36 1.385 -8.015 -1.854 1.00 0.00 N ATOM 496 CA CYS A 36 2.233 -8.952 -1.126 1.00 0.00 C ATOM 497 C CYS A 36 1.408 -10.105 -0.562 1.00 0.00 C ATOM 498 O CYS A 36 0.915 -10.037 0.563 1.00 0.00 O ATOM 499 CB CYS A 36 2.968 -8.233 0.008 1.00 0.00 C ATOM 500 SG CYS A 36 4.076 -9.309 0.975 1.00 0.00 S ATOM 0 H CYS A 36 1.681 -7.836 -2.814 1.00 0.00 H new ATOM 0 HA CYS A 36 2.965 -9.359 -1.823 1.00 0.00 H new ATOM 0 HB2 CYS A 36 3.551 -7.414 -0.413 1.00 0.00 H new ATOM 0 HB3 CYS A 36 2.233 -7.789 0.679 1.00 0.00 H new ATOM 505 N GLU A 37 1.260 -11.162 -1.353 1.00 0.00 N ATOM 506 CA GLU A 37 0.491 -12.328 -0.935 1.00 0.00 C ATOM 507 C GLU A 37 0.643 -13.468 -1.939 1.00 0.00 C ATOM 508 O GLU A 37 0.752 -14.634 -1.557 1.00 0.00 O ATOM 509 CB GLU A 37 -0.986 -11.956 -0.777 1.00 0.00 C ATOM 510 CG GLU A 37 -1.885 -13.140 -0.452 1.00 0.00 C ATOM 511 CD GLU A 37 -1.515 -13.811 0.856 1.00 0.00 C ATOM 512 OE1 GLU A 37 -0.838 -13.166 1.683 1.00 0.00 O ATOM 513 OE2 GLU A 37 -1.901 -14.982 1.052 1.00 0.00 O ATOM 0 H GLU A 37 1.663 -11.235 -2.287 1.00 0.00 H new ATOM 0 HA GLU A 37 0.877 -12.666 0.027 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -1.081 -11.211 0.013 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -1.334 -11.489 -1.698 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -2.920 -12.803 -0.403 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -1.825 -13.869 -1.260 1.00 0.00 H new ATOM 520 N ILE A 38 0.650 -13.125 -3.222 1.00 0.00 N ATOM 521 CA ILE A 38 0.789 -14.120 -4.278 1.00 0.00 C ATOM 522 C ILE A 38 2.256 -14.350 -4.627 1.00 0.00 C ATOM 523 O ILE A 38 2.702 -15.490 -4.754 1.00 0.00 O ATOM 524 CB ILE A 38 0.032 -13.699 -5.551 1.00 0.00 C ATOM 525 CG1 ILE A 38 -1.382 -13.228 -5.201 1.00 0.00 C ATOM 526 CG2 ILE A 38 -0.018 -14.850 -6.545 1.00 0.00 C ATOM 527 CD1 ILE A 38 -2.253 -14.316 -4.611 1.00 0.00 C ATOM 0 H ILE A 38 0.561 -12.165 -3.556 1.00 0.00 H new ATOM 0 HA ILE A 38 0.358 -15.046 -3.897 1.00 0.00 H new ATOM 0 HB ILE A 38 0.566 -12.869 -6.013 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -1.316 -12.402 -4.492 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -1.860 -12.839 -6.100 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -0.557 -14.536 -7.439 1.00 0.00 H new ATOM 0 HG22 ILE A 38 0.997 -15.141 -6.816 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -0.530 -15.699 -6.093 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -3.240 -13.911 -4.387 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -2.350 -15.133 -5.326 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -1.798 -14.689 -3.694 1.00 0.00 H new TER 539 ILE A 38 HETATM 540 C1 FUC A 39 9.763 -4.245 5.957 1.00 0.00 C HETATM 541 C2 FUC A 39 10.529 -4.476 7.254 1.00 0.00 C HETATM 542 C3 FUC A 39 10.010 -5.726 7.956 1.00 0.00 C HETATM 543 C4 FUC A 39 10.056 -6.909 6.996 1.00 0.00 C HETATM 544 C5 FUC A 39 9.302 -6.568 5.713 1.00 0.00 C HETATM 545 C6 FUC A 39 9.375 -7.679 4.683 1.00 0.00 C HETATM 546 O2 FUC A 39 10.378 -3.351 8.108 1.00 0.00 O HETATM 547 O3 FUC A 39 10.825 -6.005 9.110 1.00 0.00 O HETATM 548 O4 FUC A 39 11.406 -7.224 6.690 1.00 0.00 O HETATM 549 O5 FUC A 39 9.865 -5.390 5.107 1.00 0.00 O HETATM 0 HO4 FUC A 39 11.964 -7.078 7.483 1.00 0.00 H new HETATM 0 HO2 FUC A 39 9.511 -2.926 7.939 1.00 0.00 H new HETATM 0 H63 FUC A 39 10.417 -7.864 4.420 1.00 0.00 H new HETATM 0 H62 FUC A 39 8.938 -8.588 5.097 1.00 0.00 H new HETATM 0 H61 FUC A 39 8.823 -7.385 3.791 1.00 0.00 H new HETATM 0 H5 FUC A 39 8.262 -6.415 6.002 1.00 0.00 H new HETATM 0 H4 FUC A 39 9.583 -7.770 7.468 1.00 0.00 H new HETATM 0 H3 FUC A 39 8.980 -5.561 8.274 1.00 0.00 H new HETATM 0 H2 FUC A 39 11.585 -4.614 7.020 1.00 0.00 H new HETATM 560 C1 NAG A 40 10.157 -6.493 10.222 1.00 0.00 C HETATM 561 C2 NAG A 40 11.146 -6.708 11.363 1.00 0.00 C HETATM 562 C3 NAG A 40 10.404 -7.154 12.617 1.00 0.00 C HETATM 563 C4 NAG A 40 9.292 -6.163 12.942 1.00 0.00 C HETATM 564 C5 NAG A 40 8.389 -5.971 11.727 1.00 0.00 C HETATM 565 C6 NAG A 40 7.317 -4.926 11.964 1.00 0.00 C HETATM 566 C7 NAG A 40 13.408 -7.524 11.257 1.00 0.00 C HETATM 567 C8 NAG A 40 14.398 -8.498 10.637 1.00 0.00 C HETATM 568 N2 NAG A 40 12.121 -7.712 10.986 1.00 0.00 N HETATM 569 O3 NAG A 40 11.312 -7.226 13.706 1.00 0.00 O HETATM 570 O4 NAG A 40 8.524 -6.651 14.033 1.00 0.00 O HETATM 571 O5 NAG A 40 9.166 -5.534 10.597 1.00 0.00 O HETATM 572 O6 NAG A 40 6.018 -5.494 11.874 1.00 0.00 O HETATM 573 O7 NAG A 40 13.814 -6.606 11.971 1.00 0.00 O HETATM 0 HO6 NAG A 40 5.345 -4.799 12.032 1.00 0.00 H new HETATM 0 HO4 NAG A 40 8.164 -5.896 14.543 1.00 0.00 H new HETATM 0 HO3 NAG A 40 10.834 -7.511 14.512 1.00 0.00 H new HETATM 0 HN2 NAG A 40 11.819 -8.563 10.512 1.00 0.00 H new HETATM 0 H83 NAG A 40 14.174 -9.509 10.976 1.00 0.00 H new HETATM 0 H82 NAG A 40 14.320 -8.454 9.551 1.00 0.00 H new HETATM 0 H81 NAG A 40 15.410 -8.230 10.939 1.00 0.00 H new HETATM 0 H62 NAG A 40 7.454 -4.478 12.948 1.00 0.00 H new HETATM 0 H61 NAG A 40 7.418 -4.125 11.232 1.00 0.00 H new HETATM 0 H5 NAG A 40 7.917 -6.936 11.541 1.00 0.00 H new HETATM 0 H4 NAG A 40 9.737 -5.204 13.209 1.00 0.00 H new HETATM 0 H3 NAG A 40 9.966 -8.137 12.444 1.00 0.00 H new HETATM 0 H2 NAG A 40 11.660 -5.769 11.569 1.00 0.00 H new