USER MOD reduce.3.24.130724 H: found=0, std=0, add=262, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 261 hydrogens (11 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 12 ASN : amide:sc= -5.96! C(o=-5.7!,f=-13!) USER MOD Set 1.2: A 31 TYR OH : rot -107:sc= 0.294 USER MOD Single : A 1 ASP N :NH3+ 168:sc= 0 (180deg=-0.173) USER MOD Single : A 3 ASN : amide:sc= -0.0044 X(o=-0.0044,f=-0.11) USER MOD Single : A 7 SER OG : rot -54:sc= 0.0035 USER MOD Single : A 8 ASN : amide:sc= -0.389 K(o=-0.39,f=-2.5) USER MOD Single : A 11 GLN : amide:sc= -0.0192 X(o=-0.019,f=-0.38) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 GLN : amide:sc= -0.185 K(o=-0.18,f=-2!) USER MOD Single : A 28 MET CE :methyl 160:sc= 0 (180deg=-0.401) USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 FUC O2 : rot 24:sc= 0.0159 USER MOD Single : A 39 FUC O3 : rot -90:sc= 0.0611 USER MOD Single : A 39 FUC O4 : rot 160:sc= 0.0656 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -8.349 15.447 3.700 1.00 0.00 N ATOM 2 CA ASP A 1 -8.697 14.260 4.473 1.00 0.00 C ATOM 3 C ASP A 1 -8.987 13.079 3.553 1.00 0.00 C ATOM 4 O ASP A 1 -9.867 12.263 3.831 1.00 0.00 O ATOM 5 CB ASP A 1 -9.912 14.542 5.358 1.00 0.00 C ATOM 6 CG ASP A 1 -9.994 13.601 6.542 1.00 0.00 C ATOM 7 OD1 ASP A 1 -9.340 13.878 7.570 1.00 0.00 O ATOM 8 OD2 ASP A 1 -10.715 12.584 6.445 1.00 0.00 O ATOM 0 H1 ASP A 1 -8.355 16.280 4.322 1.00 0.00 H new ATOM 0 H2 ASP A 1 -7.401 15.328 3.289 1.00 0.00 H new ATOM 0 H3 ASP A 1 -9.043 15.580 2.937 1.00 0.00 H new ATOM 0 HA ASP A 1 -7.847 14.005 5.105 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -9.866 15.570 5.717 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -10.821 14.453 4.763 1.00 0.00 H new ATOM 13 N VAL A 2 -8.243 12.993 2.454 1.00 0.00 N ATOM 14 CA VAL A 2 -8.420 11.911 1.495 1.00 0.00 C ATOM 15 C VAL A 2 -7.388 10.809 1.714 1.00 0.00 C ATOM 16 O VAL A 2 -6.359 10.766 1.041 1.00 0.00 O ATOM 17 CB VAL A 2 -8.310 12.421 0.046 1.00 0.00 C ATOM 18 CG1 VAL A 2 -8.693 11.326 -0.937 1.00 0.00 C ATOM 19 CG2 VAL A 2 -9.176 13.654 -0.152 1.00 0.00 C ATOM 0 H VAL A 2 -7.512 13.660 2.207 1.00 0.00 H new ATOM 0 HA VAL A 2 -9.420 11.507 1.655 1.00 0.00 H new ATOM 0 HB VAL A 2 -7.274 12.699 -0.144 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -8.609 11.706 -1.955 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -8.025 10.474 -0.811 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -9.720 11.012 -0.750 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -9.086 14.000 -1.182 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -10.216 13.405 0.057 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -8.848 14.442 0.526 1.00 0.00 H new ATOM 29 N ASN A 3 -7.673 9.918 2.659 1.00 0.00 N ATOM 30 CA ASN A 3 -6.769 8.814 2.966 1.00 0.00 C ATOM 31 C ASN A 3 -7.328 7.494 2.443 1.00 0.00 C ATOM 32 O ASN A 3 -8.536 7.262 2.477 1.00 0.00 O ATOM 33 CB ASN A 3 -6.535 8.724 4.475 1.00 0.00 C ATOM 34 CG ASN A 3 -5.067 8.584 4.824 1.00 0.00 C ATOM 35 OD1 ASN A 3 -4.234 9.377 4.386 1.00 0.00 O ATOM 36 ND2 ASN A 3 -4.741 7.569 5.617 1.00 0.00 N ATOM 0 H ASN A 3 -8.521 9.939 3.225 1.00 0.00 H new ATOM 0 HA ASN A 3 -5.817 9.005 2.471 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -6.937 9.616 4.956 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -7.084 7.871 4.875 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -3.768 7.424 5.885 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -5.464 6.935 5.958 1.00 0.00 H new ATOM 43 N GLU A 4 -6.440 6.630 1.961 1.00 0.00 N ATOM 44 CA GLU A 4 -6.844 5.334 1.432 1.00 0.00 C ATOM 45 C GLU A 4 -6.454 4.209 2.388 1.00 0.00 C ATOM 46 O GLU A 4 -7.251 3.315 2.667 1.00 0.00 O ATOM 47 CB GLU A 4 -6.207 5.097 0.061 1.00 0.00 C ATOM 48 CG GLU A 4 -6.964 5.754 -1.082 1.00 0.00 C ATOM 49 CD GLU A 4 -8.128 4.914 -1.569 1.00 0.00 C ATOM 50 OE1 GLU A 4 -8.993 4.561 -0.740 1.00 0.00 O ATOM 51 OE2 GLU A 4 -8.175 4.609 -2.780 1.00 0.00 O ATOM 0 H GLU A 4 -5.436 6.805 1.926 1.00 0.00 H new ATOM 0 HA GLU A 4 -7.929 5.336 1.325 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -5.185 5.475 0.074 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.148 4.024 -0.122 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -7.334 6.726 -0.757 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -6.279 5.934 -1.910 1.00 0.00 H new ATOM 58 N CYS A 5 -5.222 4.262 2.884 1.00 0.00 N ATOM 59 CA CYS A 5 -4.726 3.248 3.807 1.00 0.00 C ATOM 60 C CYS A 5 -5.020 3.642 5.252 1.00 0.00 C ATOM 61 O CYS A 5 -4.119 4.023 5.998 1.00 0.00 O ATOM 62 CB CYS A 5 -3.222 3.044 3.616 1.00 0.00 C ATOM 63 SG CYS A 5 -2.564 1.554 4.435 1.00 0.00 S ATOM 0 H CYS A 5 -4.549 4.996 2.662 1.00 0.00 H new ATOM 0 HA CYS A 5 -5.240 2.311 3.591 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.007 2.984 2.549 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.696 3.918 3.999 1.00 0.00 H new ATOM 68 N ILE A 6 -6.287 3.544 5.639 1.00 0.00 N ATOM 69 CA ILE A 6 -6.701 3.890 6.994 1.00 0.00 C ATOM 70 C ILE A 6 -6.627 2.676 7.914 1.00 0.00 C ATOM 71 O ILE A 6 -6.221 2.787 9.072 1.00 0.00 O ATOM 72 CB ILE A 6 -8.135 4.450 7.019 1.00 0.00 C ATOM 73 CG1 ILE A 6 -8.298 5.541 5.959 1.00 0.00 C ATOM 74 CG2 ILE A 6 -8.468 4.993 8.400 1.00 0.00 C ATOM 75 CD1 ILE A 6 -9.736 5.952 5.731 1.00 0.00 C ATOM 0 H ILE A 6 -7.045 3.228 5.034 1.00 0.00 H new ATOM 0 HA ILE A 6 -6.014 4.658 7.349 1.00 0.00 H new ATOM 0 HB ILE A 6 -8.829 3.641 6.791 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -7.722 6.416 6.259 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -7.876 5.188 5.018 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -9.485 5.385 8.401 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -8.387 4.192 9.135 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -7.771 5.791 8.655 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -9.776 6.729 4.967 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -10.313 5.088 5.401 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -10.157 6.336 6.661 1.00 0.00 H new ATOM 87 N SER A 7 -7.018 1.518 7.392 1.00 0.00 N ATOM 88 CA SER A 7 -6.994 0.285 8.169 1.00 0.00 C ATOM 89 C SER A 7 -6.524 -0.886 7.314 1.00 0.00 C ATOM 90 O SER A 7 -7.170 -1.933 7.262 1.00 0.00 O ATOM 91 CB SER A 7 -8.379 -0.008 8.748 1.00 0.00 C ATOM 92 OG SER A 7 -8.298 -0.930 9.822 1.00 0.00 O ATOM 0 H SER A 7 -7.355 1.408 6.435 1.00 0.00 H new ATOM 0 HA SER A 7 -6.290 0.416 8.990 1.00 0.00 H new ATOM 0 HB2 SER A 7 -8.836 0.919 9.094 1.00 0.00 H new ATOM 0 HB3 SER A 7 -9.025 -0.410 7.968 1.00 0.00 H new ATOM 0 HG SER A 7 -7.829 -1.738 9.525 1.00 0.00 H new ATOM 98 N ASN A 8 -5.389 -0.701 6.648 1.00 0.00 N ATOM 99 CA ASN A 8 -4.818 -1.738 5.794 1.00 0.00 C ATOM 100 C ASN A 8 -5.850 -2.266 4.794 1.00 0.00 C ATOM 101 O ASN A 8 -6.674 -3.116 5.137 1.00 0.00 O ATOM 102 CB ASN A 8 -4.286 -2.890 6.647 1.00 0.00 C ATOM 103 CG ASN A 8 -3.008 -3.482 6.087 1.00 0.00 C ATOM 104 OD1 ASN A 8 -2.641 -3.226 4.940 1.00 0.00 O ATOM 105 ND2 ASN A 8 -2.321 -4.281 6.896 1.00 0.00 N ATOM 0 H ASN A 8 -4.844 0.161 6.683 1.00 0.00 H new ATOM 0 HA ASN A 8 -3.996 -1.294 5.233 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -4.104 -2.534 7.661 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -5.045 -3.669 6.714 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -1.453 -4.709 6.574 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -2.661 -4.466 7.839 1.00 0.00 H new ATOM 112 N PRO A 9 -5.818 -1.779 3.541 1.00 0.00 N ATOM 113 CA PRO A 9 -6.754 -2.219 2.501 1.00 0.00 C ATOM 114 C PRO A 9 -6.549 -3.685 2.131 1.00 0.00 C ATOM 115 O PRO A 9 -7.470 -4.353 1.659 1.00 0.00 O ATOM 116 CB PRO A 9 -6.429 -1.313 1.310 1.00 0.00 C ATOM 117 CG PRO A 9 -5.029 -0.860 1.544 1.00 0.00 C ATOM 118 CD PRO A 9 -4.866 -0.771 3.036 1.00 0.00 C ATOM 0 HA PRO A 9 -7.791 -2.146 2.829 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -6.517 -1.853 0.367 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -7.115 -0.467 1.258 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -4.315 -1.563 1.115 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -4.848 0.106 1.073 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -3.844 -0.993 3.343 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -5.101 0.226 3.408 1.00 0.00 H new ATOM 126 N CYS A 10 -5.335 -4.180 2.355 1.00 0.00 N ATOM 127 CA CYS A 10 -5.004 -5.567 2.053 1.00 0.00 C ATOM 128 C CYS A 10 -5.667 -6.496 3.066 1.00 0.00 C ATOM 129 O CYS A 10 -5.541 -6.298 4.273 1.00 0.00 O ATOM 130 CB CYS A 10 -3.483 -5.777 2.067 1.00 0.00 C ATOM 131 SG CYS A 10 -2.504 -4.310 1.592 1.00 0.00 S ATOM 0 H CYS A 10 -4.563 -3.639 2.745 1.00 0.00 H new ATOM 0 HA CYS A 10 -5.377 -5.800 1.056 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.182 -6.089 3.067 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.237 -6.595 1.390 1.00 0.00 H new ATOM 136 N GLN A 11 -6.376 -7.506 2.572 1.00 0.00 N ATOM 137 CA GLN A 11 -7.057 -8.453 3.450 1.00 0.00 C ATOM 138 C GLN A 11 -6.230 -9.713 3.635 1.00 0.00 C ATOM 139 O GLN A 11 -6.751 -10.828 3.623 1.00 0.00 O ATOM 140 CB GLN A 11 -8.441 -8.802 2.898 1.00 0.00 C ATOM 141 CG GLN A 11 -9.209 -7.600 2.374 1.00 0.00 C ATOM 142 CD GLN A 11 -10.660 -7.595 2.814 1.00 0.00 C ATOM 143 OE1 GLN A 11 -11.277 -8.650 2.971 1.00 0.00 O ATOM 144 NE2 GLN A 11 -11.214 -6.405 3.015 1.00 0.00 N ATOM 0 H GLN A 11 -6.494 -7.690 1.576 1.00 0.00 H new ATOM 0 HA GLN A 11 -7.181 -7.979 4.424 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -8.329 -9.530 2.094 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -9.025 -9.282 3.683 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -8.726 -6.686 2.720 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -9.164 -7.592 1.285 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -10.666 -5.557 2.873 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -12.188 -6.339 3.311 1.00 0.00 H new ATOM 153 N ASN A 12 -4.935 -9.515 3.807 1.00 0.00 N ATOM 154 CA ASN A 12 -4.004 -10.613 3.999 1.00 0.00 C ATOM 155 C ASN A 12 -2.824 -10.160 4.855 1.00 0.00 C ATOM 156 O ASN A 12 -2.927 -9.180 5.595 1.00 0.00 O ATOM 157 CB ASN A 12 -3.520 -11.119 2.641 1.00 0.00 C ATOM 158 CG ASN A 12 -4.664 -11.377 1.678 1.00 0.00 C ATOM 159 OD1 ASN A 12 -5.321 -10.444 1.216 1.00 0.00 O ATOM 160 ND2 ASN A 12 -4.905 -12.645 1.370 1.00 0.00 N ATOM 0 H ASN A 12 -4.500 -8.592 3.818 1.00 0.00 H new ATOM 0 HA ASN A 12 -4.510 -11.427 4.518 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -2.840 -10.387 2.205 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -2.952 -12.039 2.781 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -5.661 -12.879 0.726 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -4.334 -13.386 1.777 1.00 0.00 H new ATOM 167 N ASP A 13 -1.700 -10.862 4.747 1.00 0.00 N ATOM 168 CA ASP A 13 -0.507 -10.509 5.507 1.00 0.00 C ATOM 169 C ASP A 13 0.417 -9.625 4.672 1.00 0.00 C ATOM 170 O ASP A 13 1.635 -9.642 4.849 1.00 0.00 O ATOM 171 CB ASP A 13 0.233 -11.771 5.954 1.00 0.00 C ATOM 172 CG ASP A 13 0.685 -11.696 7.399 1.00 0.00 C ATOM 173 OD1 ASP A 13 -0.188 -11.659 8.292 1.00 0.00 O ATOM 174 OD2 ASP A 13 1.910 -11.673 7.638 1.00 0.00 O ATOM 0 H ASP A 13 -1.591 -11.676 4.142 1.00 0.00 H new ATOM 0 HA ASP A 13 -0.815 -9.952 6.392 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -0.418 -12.636 5.824 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.101 -11.926 5.313 1.00 0.00 H new ATOM 179 N ALA A 14 -0.173 -8.859 3.758 1.00 0.00 N ATOM 180 CA ALA A 14 0.583 -7.974 2.891 1.00 0.00 C ATOM 181 C ALA A 14 1.052 -6.731 3.634 1.00 0.00 C ATOM 182 O ALA A 14 0.852 -6.601 4.842 1.00 0.00 O ATOM 183 CB ALA A 14 -0.272 -7.588 1.699 1.00 0.00 C ATOM 0 H ALA A 14 -1.181 -8.837 3.602 1.00 0.00 H new ATOM 0 HA ALA A 14 1.472 -8.502 2.548 1.00 0.00 H new ATOM 0 HB1 ALA A 14 0.293 -6.923 1.046 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -0.554 -8.485 1.148 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -1.171 -7.078 2.046 1.00 0.00 H new ATOM 189 N THR A 15 1.678 -5.819 2.900 1.00 0.00 N ATOM 190 CA THR A 15 2.180 -4.578 3.478 1.00 0.00 C ATOM 191 C THR A 15 1.611 -3.373 2.735 1.00 0.00 C ATOM 192 O THR A 15 1.619 -3.331 1.505 1.00 0.00 O ATOM 193 CB THR A 15 3.709 -4.563 3.430 1.00 0.00 C ATOM 194 OG1 THR A 15 4.244 -5.594 4.236 1.00 0.00 O ATOM 195 CG2 THR A 15 4.323 -3.262 3.898 1.00 0.00 C ATOM 0 H THR A 15 1.851 -5.916 1.899 1.00 0.00 H new ATOM 0 HA THR A 15 1.859 -4.519 4.518 1.00 0.00 H new ATOM 0 HB THR A 15 3.958 -4.703 2.378 1.00 0.00 H new ATOM 0 HG21 THR A 15 5.409 -3.329 3.835 1.00 0.00 H new ATOM 0 HG22 THR A 15 3.972 -2.446 3.266 1.00 0.00 H new ATOM 0 HG23 THR A 15 4.031 -3.072 4.931 1.00 0.00 H new ATOM 202 N CYS A 16 1.113 -2.398 3.488 1.00 0.00 N ATOM 203 CA CYS A 16 0.535 -1.198 2.895 1.00 0.00 C ATOM 204 C CYS A 16 1.590 -0.115 2.700 1.00 0.00 C ATOM 205 O CYS A 16 2.188 0.368 3.661 1.00 0.00 O ATOM 206 CB CYS A 16 -0.599 -0.664 3.772 1.00 0.00 C ATOM 207 SG CYS A 16 -1.702 0.511 2.921 1.00 0.00 S ATOM 0 H CYS A 16 1.098 -2.415 4.508 1.00 0.00 H new ATOM 0 HA CYS A 16 0.137 -1.469 1.917 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.191 -1.504 4.135 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.169 -0.175 4.646 1.00 0.00 H new ATOM 212 N LEU A 17 1.810 0.264 1.445 1.00 0.00 N ATOM 213 CA LEU A 17 2.787 1.293 1.113 1.00 0.00 C ATOM 214 C LEU A 17 2.130 2.412 0.309 1.00 0.00 C ATOM 215 O LEU A 17 2.354 2.541 -0.894 1.00 0.00 O ATOM 216 CB LEU A 17 3.950 0.691 0.322 1.00 0.00 C ATOM 217 CG LEU A 17 5.309 1.349 0.569 1.00 0.00 C ATOM 218 CD1 LEU A 17 6.084 0.589 1.635 1.00 0.00 C ATOM 219 CD2 LEU A 17 6.109 1.421 -0.724 1.00 0.00 C ATOM 0 H LEU A 17 1.323 -0.128 0.639 1.00 0.00 H new ATOM 0 HA LEU A 17 3.175 1.710 2.042 1.00 0.00 H new ATOM 0 HB2 LEU A 17 4.026 -0.368 0.567 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.719 0.757 -0.741 1.00 0.00 H new ATOM 0 HG LEU A 17 5.140 2.365 0.926 1.00 0.00 H new ATOM 0 HD11 LEU A 17 7.048 1.071 1.797 1.00 0.00 H new ATOM 0 HD12 LEU A 17 5.517 0.588 2.566 1.00 0.00 H new ATOM 0 HD13 LEU A 17 6.243 -0.438 1.306 1.00 0.00 H new ATOM 0 HD21 LEU A 17 7.073 1.892 -0.530 1.00 0.00 H new ATOM 0 HD22 LEU A 17 6.268 0.414 -1.110 1.00 0.00 H new ATOM 0 HD23 LEU A 17 5.560 2.009 -1.459 1.00 0.00 H new ATOM 231 N ASP A 18 1.311 3.212 0.984 1.00 0.00 N ATOM 232 CA ASP A 18 0.614 4.315 0.332 1.00 0.00 C ATOM 233 C ASP A 18 1.439 5.596 0.389 1.00 0.00 C ATOM 234 O ASP A 18 2.111 5.874 1.382 1.00 0.00 O ATOM 235 CB ASP A 18 -0.751 4.538 0.991 1.00 0.00 C ATOM 236 CG ASP A 18 -0.632 4.996 2.432 1.00 0.00 C ATOM 237 OD1 ASP A 18 0.320 4.564 3.116 1.00 0.00 O ATOM 238 OD2 ASP A 18 -1.490 5.787 2.876 1.00 0.00 O ATOM 0 H ASP A 18 1.114 3.118 1.980 1.00 0.00 H new ATOM 0 HA ASP A 18 0.467 4.052 -0.716 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -1.309 5.282 0.422 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -1.325 3.612 0.954 1.00 0.00 H new ATOM 243 N GLN A 19 1.380 6.377 -0.686 1.00 0.00 N ATOM 244 CA GLN A 19 2.119 7.631 -0.764 1.00 0.00 C ATOM 245 C GLN A 19 1.251 8.732 -1.367 1.00 0.00 C ATOM 246 O GLN A 19 0.034 8.585 -1.479 1.00 0.00 O ATOM 247 CB GLN A 19 3.387 7.448 -1.600 1.00 0.00 C ATOM 248 CG GLN A 19 4.163 6.185 -1.263 1.00 0.00 C ATOM 249 CD GLN A 19 5.120 5.776 -2.365 1.00 0.00 C ATOM 250 OE1 GLN A 19 6.279 6.190 -2.382 1.00 0.00 O ATOM 251 NE2 GLN A 19 4.636 4.959 -3.295 1.00 0.00 N ATOM 0 H GLN A 19 0.827 6.162 -1.516 1.00 0.00 H new ATOM 0 HA GLN A 19 2.400 7.925 0.247 1.00 0.00 H new ATOM 0 HB2 GLN A 19 3.116 7.427 -2.656 1.00 0.00 H new ATOM 0 HB3 GLN A 19 4.035 8.312 -1.455 1.00 0.00 H new ATOM 0 HG2 GLN A 19 4.723 6.342 -0.341 1.00 0.00 H new ATOM 0 HG3 GLN A 19 3.462 5.372 -1.076 1.00 0.00 H new ATOM 0 HE21 GLN A 19 3.668 4.641 -3.241 1.00 0.00 H new ATOM 0 HE22 GLN A 19 5.232 4.650 -4.063 1.00 0.00 H new ATOM 260 N ILE A 20 1.883 9.835 -1.754 1.00 0.00 N ATOM 261 CA ILE A 20 1.171 10.958 -2.343 1.00 0.00 C ATOM 262 C ILE A 20 0.449 10.543 -3.621 1.00 0.00 C ATOM 263 O ILE A 20 1.066 10.396 -4.674 1.00 0.00 O ATOM 264 CB ILE A 20 2.133 12.115 -2.663 1.00 0.00 C ATOM 265 CG1 ILE A 20 3.354 11.601 -3.433 1.00 0.00 C ATOM 266 CG2 ILE A 20 2.561 12.819 -1.383 1.00 0.00 C ATOM 267 CD1 ILE A 20 3.431 12.114 -4.853 1.00 0.00 C ATOM 0 H ILE A 20 2.890 9.973 -1.669 1.00 0.00 H new ATOM 0 HA ILE A 20 0.437 11.292 -1.610 1.00 0.00 H new ATOM 0 HB ILE A 20 1.611 12.836 -3.293 1.00 0.00 H new ATOM 0 HG12 ILE A 20 4.259 11.893 -2.900 1.00 0.00 H new ATOM 0 HG13 ILE A 20 3.331 10.511 -3.449 1.00 0.00 H new ATOM 0 HG21 ILE A 20 3.241 13.635 -1.627 1.00 0.00 H new ATOM 0 HG22 ILE A 20 1.682 13.218 -0.876 1.00 0.00 H new ATOM 0 HG23 ILE A 20 3.066 12.109 -0.728 1.00 0.00 H new ATOM 0 HD11 ILE A 20 4.320 11.710 -5.338 1.00 0.00 H new ATOM 0 HD12 ILE A 20 2.543 11.800 -5.402 1.00 0.00 H new ATOM 0 HD13 ILE A 20 3.486 13.203 -4.844 1.00 0.00 H new ATOM 279 N GLY A 21 -0.863 10.354 -3.516 1.00 0.00 N ATOM 280 CA GLY A 21 -1.649 9.957 -4.670 1.00 0.00 C ATOM 281 C GLY A 21 -2.171 8.539 -4.557 1.00 0.00 C ATOM 282 O GLY A 21 -2.978 8.237 -3.678 1.00 0.00 O ATOM 0 H GLY A 21 -1.395 10.469 -2.653 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -2.489 10.642 -4.786 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -1.039 10.046 -5.569 1.00 0.00 H new ATOM 286 N GLU A 22 -1.708 7.666 -5.446 1.00 0.00 N ATOM 287 CA GLU A 22 -2.134 6.271 -5.440 1.00 0.00 C ATOM 288 C GLU A 22 -1.216 5.428 -4.561 1.00 0.00 C ATOM 289 O GLU A 22 -0.005 5.644 -4.524 1.00 0.00 O ATOM 290 CB GLU A 22 -2.149 5.715 -6.866 1.00 0.00 C ATOM 291 CG GLU A 22 -3.529 5.710 -7.502 1.00 0.00 C ATOM 292 CD GLU A 22 -3.479 5.497 -9.002 1.00 0.00 C ATOM 293 OE1 GLU A 22 -2.679 6.183 -9.672 1.00 0.00 O ATOM 294 OE2 GLU A 22 -4.240 4.644 -9.508 1.00 0.00 O ATOM 0 H GLU A 22 -1.038 7.900 -6.179 1.00 0.00 H new ATOM 0 HA GLU A 22 -3.143 6.225 -5.030 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -1.475 6.307 -7.485 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -1.760 4.697 -6.854 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -4.132 4.924 -7.047 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -4.026 6.656 -7.290 1.00 0.00 H new ATOM 301 N PHE A 23 -1.801 4.468 -3.852 1.00 0.00 N ATOM 302 CA PHE A 23 -1.036 3.594 -2.972 1.00 0.00 C ATOM 303 C PHE A 23 -0.826 2.226 -3.611 1.00 0.00 C ATOM 304 O PHE A 23 -1.483 1.882 -4.594 1.00 0.00 O ATOM 305 CB PHE A 23 -1.748 3.443 -1.627 1.00 0.00 C ATOM 306 CG PHE A 23 -3.077 2.750 -1.723 1.00 0.00 C ATOM 307 CD1 PHE A 23 -4.213 3.451 -2.091 1.00 0.00 C ATOM 308 CD2 PHE A 23 -3.190 1.398 -1.441 1.00 0.00 C ATOM 309 CE1 PHE A 23 -5.437 2.817 -2.179 1.00 0.00 C ATOM 310 CE2 PHE A 23 -4.412 0.759 -1.527 1.00 0.00 C ATOM 311 CZ PHE A 23 -5.536 1.468 -1.896 1.00 0.00 C ATOM 0 H PHE A 23 -2.803 4.276 -3.870 1.00 0.00 H new ATOM 0 HA PHE A 23 -0.059 4.048 -2.807 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -1.105 2.885 -0.946 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -1.894 4.431 -1.190 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -4.141 4.506 -2.312 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -2.313 0.838 -1.151 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -6.315 3.375 -2.469 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -4.487 -0.295 -1.305 1.00 0.00 H new ATOM 0 HZ PHE A 23 -6.492 0.970 -1.964 1.00 0.00 H new ATOM 321 N GLN A 24 0.093 1.449 -3.047 1.00 0.00 N ATOM 322 CA GLN A 24 0.388 0.118 -3.565 1.00 0.00 C ATOM 323 C GLN A 24 0.634 -0.869 -2.429 1.00 0.00 C ATOM 324 O GLN A 24 1.490 -0.647 -1.572 1.00 0.00 O ATOM 325 CB GLN A 24 1.608 0.167 -4.486 1.00 0.00 C ATOM 326 CG GLN A 24 1.280 0.586 -5.910 1.00 0.00 C ATOM 327 CD GLN A 24 2.222 1.649 -6.438 1.00 0.00 C ATOM 328 OE1 GLN A 24 3.286 1.893 -5.866 1.00 0.00 O ATOM 329 NE2 GLN A 24 1.836 2.289 -7.536 1.00 0.00 N ATOM 0 H GLN A 24 0.645 1.717 -2.233 1.00 0.00 H new ATOM 0 HA GLN A 24 -0.477 -0.222 -4.134 1.00 0.00 H new ATOM 0 HB2 GLN A 24 2.338 0.862 -4.071 1.00 0.00 H new ATOM 0 HB3 GLN A 24 2.078 -0.816 -4.505 1.00 0.00 H new ATOM 0 HG2 GLN A 24 1.323 -0.288 -6.561 1.00 0.00 H new ATOM 0 HG3 GLN A 24 0.257 0.961 -5.948 1.00 0.00 H new ATOM 0 HE21 GLN A 24 0.947 2.055 -7.977 1.00 0.00 H new ATOM 0 HE22 GLN A 24 2.429 3.015 -7.938 1.00 0.00 H new ATOM 338 N CYS A 25 -0.120 -1.964 -2.431 1.00 0.00 N ATOM 339 CA CYS A 25 0.016 -2.988 -1.402 1.00 0.00 C ATOM 340 C CYS A 25 1.035 -4.043 -1.822 1.00 0.00 C ATOM 341 O CYS A 25 1.115 -4.411 -2.995 1.00 0.00 O ATOM 342 CB CYS A 25 -1.337 -3.652 -1.131 1.00 0.00 C ATOM 343 SG CYS A 25 -1.283 -4.981 0.117 1.00 0.00 S ATOM 0 H CYS A 25 -0.831 -2.165 -3.134 1.00 0.00 H new ATOM 0 HA CYS A 25 0.367 -2.508 -0.489 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.044 -2.890 -0.803 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.721 -4.062 -2.065 1.00 0.00 H new ATOM 348 N ILE A 26 1.811 -4.528 -0.859 1.00 0.00 N ATOM 349 CA ILE A 26 2.822 -5.542 -1.131 1.00 0.00 C ATOM 350 C ILE A 26 2.238 -6.940 -0.983 1.00 0.00 C ATOM 351 O ILE A 26 2.237 -7.511 0.108 1.00 0.00 O ATOM 352 CB ILE A 26 4.035 -5.402 -0.193 1.00 0.00 C ATOM 353 CG1 ILE A 26 4.453 -3.935 -0.072 1.00 0.00 C ATOM 354 CG2 ILE A 26 5.194 -6.248 -0.697 1.00 0.00 C ATOM 355 CD1 ILE A 26 4.908 -3.328 -1.382 1.00 0.00 C ATOM 0 H ILE A 26 1.759 -4.235 0.117 1.00 0.00 H new ATOM 0 HA ILE A 26 3.155 -5.391 -2.158 1.00 0.00 H new ATOM 0 HB ILE A 26 3.751 -5.760 0.797 1.00 0.00 H new ATOM 0 HG12 ILE A 26 3.614 -3.357 0.315 1.00 0.00 H new ATOM 0 HG13 ILE A 26 5.260 -3.854 0.657 1.00 0.00 H new ATOM 0 HG21 ILE A 26 6.044 -6.139 -0.024 1.00 0.00 H new ATOM 0 HG22 ILE A 26 4.892 -7.295 -0.733 1.00 0.00 H new ATOM 0 HG23 ILE A 26 5.478 -5.918 -1.696 1.00 0.00 H new ATOM 0 HD11 ILE A 26 5.189 -2.287 -1.222 1.00 0.00 H new ATOM 0 HD12 ILE A 26 5.767 -3.882 -1.761 1.00 0.00 H new ATOM 0 HD13 ILE A 26 4.096 -3.377 -2.107 1.00 0.00 H new ATOM 367 N CYS A 27 1.733 -7.484 -2.084 1.00 0.00 N ATOM 368 CA CYS A 27 1.136 -8.813 -2.077 1.00 0.00 C ATOM 369 C CYS A 27 2.147 -9.870 -1.649 1.00 0.00 C ATOM 370 O CYS A 27 3.318 -9.568 -1.412 1.00 0.00 O ATOM 371 CB CYS A 27 0.580 -9.155 -3.461 1.00 0.00 C ATOM 372 SG CYS A 27 -0.434 -7.835 -4.206 1.00 0.00 S ATOM 0 H CYS A 27 1.725 -7.024 -2.994 1.00 0.00 H new ATOM 0 HA CYS A 27 0.320 -8.807 -1.354 1.00 0.00 H new ATOM 0 HB2 CYS A 27 1.412 -9.380 -4.129 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.022 -10.061 -3.385 1.00 0.00 H new ATOM 377 N MET A 28 1.682 -11.108 -1.550 1.00 0.00 N ATOM 378 CA MET A 28 2.535 -12.218 -1.147 1.00 0.00 C ATOM 379 C MET A 28 3.244 -12.826 -2.356 1.00 0.00 C ATOM 380 O MET A 28 2.826 -12.624 -3.496 1.00 0.00 O ATOM 381 CB MET A 28 1.703 -13.287 -0.434 1.00 0.00 C ATOM 382 CG MET A 28 0.753 -12.718 0.609 1.00 0.00 C ATOM 383 SD MET A 28 -0.842 -13.558 0.628 1.00 0.00 S ATOM 384 CE MET A 28 -0.326 -15.266 0.780 1.00 0.00 C ATOM 0 H MET A 28 0.715 -11.369 -1.744 1.00 0.00 H new ATOM 0 HA MET A 28 3.292 -11.837 -0.461 1.00 0.00 H new ATOM 0 HB2 MET A 28 1.127 -13.842 -1.174 1.00 0.00 H new ATOM 0 HB3 MET A 28 2.374 -13.998 0.047 1.00 0.00 H new ATOM 0 HG2 MET A 28 1.212 -12.797 1.594 1.00 0.00 H new ATOM 0 HG3 MET A 28 0.598 -11.657 0.413 1.00 0.00 H new ATOM 0 HE1 MET A 28 -1.156 -15.865 1.155 1.00 0.00 H new ATOM 0 HE2 MET A 28 -0.020 -15.642 -0.196 1.00 0.00 H new ATOM 0 HE3 MET A 28 0.512 -15.332 1.473 1.00 0.00 H new ATOM 394 N PRO A 29 4.333 -13.581 -2.123 1.00 0.00 N ATOM 395 CA PRO A 29 5.096 -14.216 -3.203 1.00 0.00 C ATOM 396 C PRO A 29 4.200 -14.963 -4.186 1.00 0.00 C ATOM 397 O PRO A 29 3.827 -16.111 -3.952 1.00 0.00 O ATOM 398 CB PRO A 29 6.008 -15.192 -2.458 1.00 0.00 C ATOM 399 CG PRO A 29 6.193 -14.582 -1.113 1.00 0.00 C ATOM 400 CD PRO A 29 4.902 -13.875 -0.795 1.00 0.00 C ATOM 0 HA PRO A 29 5.632 -13.487 -3.810 1.00 0.00 H new ATOM 0 HB2 PRO A 29 5.555 -16.181 -2.386 1.00 0.00 H new ATOM 0 HB3 PRO A 29 6.961 -15.315 -2.972 1.00 0.00 H new ATOM 0 HG2 PRO A 29 6.414 -15.345 -0.366 1.00 0.00 H new ATOM 0 HG3 PRO A 29 7.030 -13.884 -1.113 1.00 0.00 H new ATOM 0 HD2 PRO A 29 4.236 -14.503 -0.203 1.00 0.00 H new ATOM 0 HD3 PRO A 29 5.074 -12.964 -0.222 1.00 0.00 H new ATOM 408 N GLY A 30 3.857 -14.299 -5.286 1.00 0.00 N ATOM 409 CA GLY A 30 3.004 -14.911 -6.287 1.00 0.00 C ATOM 410 C GLY A 30 1.535 -14.813 -5.929 1.00 0.00 C ATOM 411 O GLY A 30 0.776 -15.761 -6.122 1.00 0.00 O ATOM 0 H GLY A 30 4.155 -13.348 -5.501 1.00 0.00 H new ATOM 0 HA2 GLY A 30 3.174 -14.429 -7.250 1.00 0.00 H new ATOM 0 HA3 GLY A 30 3.278 -15.960 -6.403 1.00 0.00 H new ATOM 415 N TYR A 31 1.135 -13.659 -5.402 1.00 0.00 N ATOM 416 CA TYR A 31 -0.252 -13.436 -5.010 1.00 0.00 C ATOM 417 C TYR A 31 -0.882 -12.330 -5.851 1.00 0.00 C ATOM 418 O TYR A 31 -0.273 -11.283 -6.072 1.00 0.00 O ATOM 419 CB TYR A 31 -0.326 -13.073 -3.526 1.00 0.00 C ATOM 420 CG TYR A 31 -1.606 -13.512 -2.854 1.00 0.00 C ATOM 421 CD1 TYR A 31 -2.103 -14.796 -3.038 1.00 0.00 C ATOM 422 CD2 TYR A 31 -2.318 -12.644 -2.036 1.00 0.00 C ATOM 423 CE1 TYR A 31 -3.273 -15.203 -2.426 1.00 0.00 C ATOM 424 CE2 TYR A 31 -3.489 -13.042 -1.420 1.00 0.00 C ATOM 425 CZ TYR A 31 -3.962 -14.323 -1.619 1.00 0.00 C ATOM 426 OH TYR A 31 -5.129 -14.723 -1.007 1.00 0.00 O ATOM 0 H TYR A 31 1.752 -12.864 -5.237 1.00 0.00 H new ATOM 0 HA TYR A 31 -0.809 -14.357 -5.181 1.00 0.00 H new ATOM 0 HB2 TYR A 31 0.519 -13.526 -3.008 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -0.223 -11.993 -3.420 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -1.566 -15.488 -3.670 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -1.950 -11.641 -1.879 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -3.646 -16.205 -2.579 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -4.031 -12.355 -0.787 1.00 0.00 H new ATOM 0 HH TYR A 31 -5.892 -14.291 -1.444 1.00 0.00 H new ATOM 436 N GLU A 32 -2.101 -12.570 -6.323 1.00 0.00 N ATOM 437 CA GLU A 32 -2.810 -11.594 -7.143 1.00 0.00 C ATOM 438 C GLU A 32 -4.007 -11.014 -6.395 1.00 0.00 C ATOM 439 O GLU A 32 -4.286 -11.396 -5.258 1.00 0.00 O ATOM 440 CB GLU A 32 -3.277 -12.239 -8.450 1.00 0.00 C ATOM 441 CG GLU A 32 -3.308 -11.277 -9.627 1.00 0.00 C ATOM 442 CD GLU A 32 -4.716 -11.015 -10.128 1.00 0.00 C ATOM 443 OE1 GLU A 32 -5.661 -11.105 -9.317 1.00 0.00 O ATOM 444 OE2 GLU A 32 -4.871 -10.720 -11.332 1.00 0.00 O ATOM 0 H GLU A 32 -2.619 -13.432 -6.152 1.00 0.00 H new ATOM 0 HA GLU A 32 -2.120 -10.781 -7.370 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -2.617 -13.072 -8.690 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -4.274 -12.654 -8.304 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -2.849 -10.333 -9.332 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -2.707 -11.684 -10.440 1.00 0.00 H new ATOM 451 N GLY A 33 -4.714 -10.091 -7.043 1.00 0.00 N ATOM 452 CA GLY A 33 -5.874 -9.475 -6.425 1.00 0.00 C ATOM 453 C GLY A 33 -5.724 -7.973 -6.275 1.00 0.00 C ATOM 454 O GLY A 33 -4.615 -7.443 -6.341 1.00 0.00 O ATOM 0 H GLY A 33 -4.504 -9.760 -7.984 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -6.758 -9.690 -7.025 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -6.038 -9.920 -5.444 1.00 0.00 H new ATOM 458 N VAL A 34 -6.845 -7.285 -6.072 1.00 0.00 N ATOM 459 CA VAL A 34 -6.835 -5.835 -5.911 1.00 0.00 C ATOM 460 C VAL A 34 -5.930 -5.421 -4.756 1.00 0.00 C ATOM 461 O VAL A 34 -4.885 -4.803 -4.961 1.00 0.00 O ATOM 462 CB VAL A 34 -8.254 -5.288 -5.666 1.00 0.00 C ATOM 463 CG1 VAL A 34 -8.230 -3.775 -5.494 1.00 0.00 C ATOM 464 CG2 VAL A 34 -9.171 -5.683 -6.809 1.00 0.00 C ATOM 0 H VAL A 34 -7.771 -7.709 -6.015 1.00 0.00 H new ATOM 0 HA VAL A 34 -6.450 -5.412 -6.839 1.00 0.00 H new ATOM 0 HB VAL A 34 -8.638 -5.724 -4.744 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -9.243 -3.412 -5.322 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -7.602 -3.516 -4.641 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -7.827 -3.313 -6.395 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -10.171 -5.291 -6.625 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -8.786 -5.272 -7.743 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -9.215 -6.770 -6.881 1.00 0.00 H new ATOM 474 N TYR A 35 -6.340 -5.767 -3.540 1.00 0.00 N ATOM 475 CA TYR A 35 -5.568 -5.435 -2.351 1.00 0.00 C ATOM 476 C TYR A 35 -4.730 -6.625 -1.898 1.00 0.00 C ATOM 477 O TYR A 35 -4.465 -6.793 -0.708 1.00 0.00 O ATOM 478 CB TYR A 35 -6.497 -4.986 -1.223 1.00 0.00 C ATOM 479 CG TYR A 35 -7.474 -3.915 -1.646 1.00 0.00 C ATOM 480 CD1 TYR A 35 -7.039 -2.630 -1.945 1.00 0.00 C ATOM 481 CD2 TYR A 35 -8.831 -4.189 -1.745 1.00 0.00 C ATOM 482 CE1 TYR A 35 -7.931 -1.647 -2.332 1.00 0.00 C ATOM 483 CE2 TYR A 35 -9.730 -3.212 -2.132 1.00 0.00 C ATOM 484 CZ TYR A 35 -9.275 -1.944 -2.424 1.00 0.00 C ATOM 485 OH TYR A 35 -10.166 -0.968 -2.810 1.00 0.00 O ATOM 0 H TYR A 35 -7.203 -6.277 -3.353 1.00 0.00 H new ATOM 0 HA TYR A 35 -4.894 -4.616 -2.601 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -7.051 -5.848 -0.853 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -5.896 -4.613 -0.393 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -5.987 -2.395 -1.874 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -9.191 -5.181 -1.516 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -7.578 -0.652 -2.561 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -10.783 -3.441 -2.205 1.00 0.00 H new ATOM 0 HH TYR A 35 -11.072 -1.340 -2.826 1.00 0.00 H new ATOM 495 N CYS A 36 -4.315 -7.450 -2.856 1.00 0.00 N ATOM 496 CA CYS A 36 -3.503 -8.627 -2.558 1.00 0.00 C ATOM 497 C CYS A 36 -4.296 -9.651 -1.753 1.00 0.00 C ATOM 498 O CYS A 36 -3.839 -10.125 -0.713 1.00 0.00 O ATOM 499 CB CYS A 36 -2.243 -8.218 -1.795 1.00 0.00 C ATOM 500 SG CYS A 36 -1.278 -6.904 -2.611 1.00 0.00 S ATOM 0 H CYS A 36 -4.528 -7.325 -3.846 1.00 0.00 H new ATOM 0 HA CYS A 36 -3.214 -9.088 -3.502 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -2.527 -7.881 -0.798 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -1.608 -9.094 -1.666 1.00 0.00 H new ATOM 505 N GLU A 37 -5.486 -9.989 -2.241 1.00 0.00 N ATOM 506 CA GLU A 37 -6.344 -10.959 -1.564 1.00 0.00 C ATOM 507 C GLU A 37 -6.720 -12.117 -2.489 1.00 0.00 C ATOM 508 O GLU A 37 -7.399 -13.056 -2.069 1.00 0.00 O ATOM 509 CB GLU A 37 -7.609 -10.274 -1.046 1.00 0.00 C ATOM 510 CG GLU A 37 -8.520 -9.761 -2.151 1.00 0.00 C ATOM 511 CD GLU A 37 -9.480 -8.693 -1.665 1.00 0.00 C ATOM 512 OE1 GLU A 37 -9.042 -7.538 -1.484 1.00 0.00 O ATOM 513 OE2 GLU A 37 -10.671 -9.012 -1.469 1.00 0.00 O ATOM 0 H GLU A 37 -5.879 -9.607 -3.101 1.00 0.00 H new ATOM 0 HA GLU A 37 -5.784 -11.368 -0.723 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -8.165 -10.977 -0.426 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -7.324 -9.440 -0.405 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -7.912 -9.357 -2.960 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -9.088 -10.594 -2.565 1.00 0.00 H new ATOM 520 N ILE A 38 -6.284 -12.052 -3.744 1.00 0.00 N ATOM 521 CA ILE A 38 -6.588 -13.099 -4.710 1.00 0.00 C ATOM 522 C ILE A 38 -5.343 -13.918 -5.042 1.00 0.00 C ATOM 523 O ILE A 38 -5.438 -15.092 -5.398 1.00 0.00 O ATOM 524 CB ILE A 38 -7.170 -12.510 -6.010 1.00 0.00 C ATOM 525 CG1 ILE A 38 -8.392 -11.646 -5.698 1.00 0.00 C ATOM 526 CG2 ILE A 38 -7.540 -13.621 -6.982 1.00 0.00 C ATOM 527 CD1 ILE A 38 -9.405 -12.333 -4.807 1.00 0.00 C ATOM 0 H ILE A 38 -5.720 -11.286 -4.114 1.00 0.00 H new ATOM 0 HA ILE A 38 -7.333 -13.749 -4.252 1.00 0.00 H new ATOM 0 HB ILE A 38 -6.410 -11.884 -6.478 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -8.063 -10.725 -5.217 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -8.875 -11.363 -6.633 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -7.949 -13.186 -7.894 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -6.651 -14.203 -7.225 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -8.285 -14.271 -6.524 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -10.245 -11.662 -4.627 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -9.763 -13.240 -5.295 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -8.938 -12.592 -3.857 1.00 0.00 H new TER 539 ILE A 38 HETATM 540 C1 FUC A 39 5.549 -5.956 3.952 1.00 0.00 C HETATM 541 C2 FUC A 39 6.143 -6.722 5.131 1.00 0.00 C HETATM 542 C3 FUC A 39 5.346 -7.999 5.376 1.00 0.00 C HETATM 543 C4 FUC A 39 5.269 -8.814 4.090 1.00 0.00 C HETATM 544 C5 FUC A 39 4.711 -7.950 2.961 1.00 0.00 C HETATM 545 C6 FUC A 39 4.670 -8.679 1.633 1.00 0.00 C HETATM 546 O2 FUC A 39 6.112 -5.909 6.294 1.00 0.00 O HETATM 547 O3 FUC A 39 5.973 -8.767 6.393 1.00 0.00 O HETATM 548 O4 FUC A 39 6.563 -9.280 3.740 1.00 0.00 O HETATM 549 O5 FUC A 39 5.533 -6.781 2.785 1.00 0.00 O HETATM 0 HO4 FUC A 39 6.482 -10.042 3.129 1.00 0.00 H new HETATM 0 HO3 FUC A 39 6.621 -9.381 5.987 1.00 0.00 H new HETATM 0 HO2 FUC A 39 5.410 -5.232 6.201 1.00 0.00 H new HETATM 0 H63 FUC A 39 5.679 -8.983 1.353 1.00 0.00 H new HETATM 0 H62 FUC A 39 4.037 -9.562 1.722 1.00 0.00 H new HETATM 0 H61 FUC A 39 4.265 -8.018 0.867 1.00 0.00 H new HETATM 0 H5 FUC A 39 3.694 -7.687 3.251 1.00 0.00 H new HETATM 0 H4 FUC A 39 4.609 -9.667 4.247 1.00 0.00 H new HETATM 0 H3 FUC A 39 4.337 -7.736 5.694 1.00 0.00 H new HETATM 0 H2 FUC A 39 7.176 -6.985 4.901 1.00 0.00 H new