USER MOD reduce.3.24.130724 H: found=0, std=0, add=274, rem=0, adj=10 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+ -179:sc= -0.579 (180deg=-0.598) USER MOD Single : A 3 ASN : amide:sc= -0.0708 K(o=-0.071,f=-1.4!) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -1.12 K(o=-1.1,f=-8.7!) USER MOD Single : A 11 GLN : amide:sc= -0.812 K(o=-0.81,f=-3.7!) USER MOD Single : A 12 ASN : amide:sc= -2.27 K(o=-2.3,f=-4.5!) USER MOD Single : A 19 GLN : amide:sc= -0.182 K(o=-0.18,f=-1.6!) USER MOD Single : A 24 GLN : amide:sc= -0.953 K(o=-0.95,f=-2.4!) USER MOD Single : A 28 MET CE :methyl -102:sc= -0.968 (180deg=-2.73!) USER MOD Single : A 31 TYR OH : rot 49:sc= 0.00419 USER MOD Single : A 35 TYR OH : rot 41:sc= 1.47 USER MOD Single : A 39 FUC O2 : rot 26:sc= 0.0158 USER MOD Single : A 39 FUC O4 : rot 30:sc= 0.0465 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 31:sc= 0.00477 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -12.178 2.043 5.888 1.00 0.00 N ATOM 2 CA ASP A 1 -11.320 2.995 6.582 1.00 0.00 C ATOM 3 C ASP A 1 -9.893 2.931 6.046 1.00 0.00 C ATOM 4 O ASP A 1 -8.933 3.161 6.781 1.00 0.00 O ATOM 5 CB ASP A 1 -11.326 2.718 8.086 1.00 0.00 C ATOM 6 CG ASP A 1 -12.729 2.559 8.638 1.00 0.00 C ATOM 7 OD1 ASP A 1 -13.569 3.449 8.392 1.00 0.00 O ATOM 8 OD2 ASP A 1 -12.988 1.543 9.317 1.00 0.00 O ATOM 0 H1 ASP A 1 -13.147 2.116 6.257 1.00 0.00 H new ATOM 0 H2 ASP A 1 -12.178 2.254 4.870 1.00 0.00 H new ATOM 0 H3 ASP A 1 -11.821 1.078 6.041 1.00 0.00 H new ATOM 0 HA ASP A 1 -11.712 3.996 6.404 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -10.754 1.813 8.288 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -10.824 3.535 8.605 1.00 0.00 H new ATOM 13 N VAL A 2 -9.763 2.619 4.761 1.00 0.00 N ATOM 14 CA VAL A 2 -8.454 2.524 4.126 1.00 0.00 C ATOM 15 C VAL A 2 -8.440 3.256 2.788 1.00 0.00 C ATOM 16 O VAL A 2 -9.425 3.241 2.050 1.00 0.00 O ATOM 17 CB VAL A 2 -8.042 1.058 3.900 1.00 0.00 C ATOM 18 CG1 VAL A 2 -6.600 0.975 3.424 1.00 0.00 C ATOM 19 CG2 VAL A 2 -8.241 0.246 5.170 1.00 0.00 C ATOM 0 H VAL A 2 -10.548 2.428 4.139 1.00 0.00 H new ATOM 0 HA VAL A 2 -7.740 2.992 4.803 1.00 0.00 H new ATOM 0 HB VAL A 2 -8.680 0.636 3.123 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -6.327 -0.069 3.270 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -6.495 1.520 2.486 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -5.943 1.415 4.175 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -7.945 -0.788 4.991 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -7.630 0.666 5.970 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -9.291 0.277 5.461 1.00 0.00 H new ATOM 29 N ASN A 3 -7.315 3.895 2.482 1.00 0.00 N ATOM 30 CA ASN A 3 -7.172 4.633 1.233 1.00 0.00 C ATOM 31 C ASN A 3 -5.885 4.241 0.515 1.00 0.00 C ATOM 32 O ASN A 3 -5.885 3.996 -0.691 1.00 0.00 O ATOM 33 CB ASN A 3 -7.182 6.139 1.501 1.00 0.00 C ATOM 34 CG ASN A 3 -8.587 6.696 1.619 1.00 0.00 C ATOM 35 OD1 ASN A 3 -9.557 5.947 1.725 1.00 0.00 O ATOM 36 ND2 ASN A 3 -8.702 8.018 1.601 1.00 0.00 N ATOM 0 H ASN A 3 -6.490 3.916 3.082 1.00 0.00 H new ATOM 0 HA ASN A 3 -8.017 4.380 0.592 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -6.634 6.345 2.420 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -6.657 6.652 0.695 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -9.622 8.451 1.677 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -7.870 8.601 1.511 1.00 0.00 H new ATOM 43 N GLU A 4 -4.789 4.184 1.264 1.00 0.00 N ATOM 44 CA GLU A 4 -3.495 3.823 0.699 1.00 0.00 C ATOM 45 C GLU A 4 -2.724 2.909 1.645 1.00 0.00 C ATOM 46 O GLU A 4 -2.499 1.737 1.347 1.00 0.00 O ATOM 47 CB GLU A 4 -2.674 5.080 0.405 1.00 0.00 C ATOM 48 CG GLU A 4 -3.175 5.863 -0.798 1.00 0.00 C ATOM 49 CD GLU A 4 -4.324 6.792 -0.453 1.00 0.00 C ATOM 50 OE1 GLU A 4 -4.428 7.195 0.724 1.00 0.00 O ATOM 51 OE2 GLU A 4 -5.119 7.116 -1.360 1.00 0.00 O ATOM 0 H GLU A 4 -4.772 4.383 2.264 1.00 0.00 H new ATOM 0 HA GLU A 4 -3.671 3.286 -0.233 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -2.689 5.727 1.282 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -1.635 4.795 0.236 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -2.354 6.446 -1.215 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -3.496 5.166 -1.572 1.00 0.00 H new ATOM 58 N CYS A 5 -2.321 3.457 2.785 1.00 0.00 N ATOM 59 CA CYS A 5 -1.575 2.696 3.779 1.00 0.00 C ATOM 60 C CYS A 5 -2.061 3.016 5.188 1.00 0.00 C ATOM 61 O CYS A 5 -1.526 3.902 5.854 1.00 0.00 O ATOM 62 CB CYS A 5 -0.082 2.993 3.663 1.00 0.00 C ATOM 63 SG CYS A 5 0.955 2.074 4.846 1.00 0.00 S ATOM 0 H CYS A 5 -2.499 4.427 3.044 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.743 1.636 3.589 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.246 2.759 2.650 1.00 0.00 H new ATOM 0 HB3 CYS A 5 0.077 4.061 3.810 1.00 0.00 H new ATOM 68 N ILE A 6 -3.079 2.289 5.638 1.00 0.00 N ATOM 69 CA ILE A 6 -3.639 2.498 6.968 1.00 0.00 C ATOM 70 C ILE A 6 -3.449 1.267 7.846 1.00 0.00 C ATOM 71 O ILE A 6 -2.704 1.297 8.824 1.00 0.00 O ATOM 72 CB ILE A 6 -5.134 2.843 6.901 1.00 0.00 C ATOM 73 CG1 ILE A 6 -5.388 3.922 5.847 1.00 0.00 C ATOM 74 CG2 ILE A 6 -5.636 3.296 8.265 1.00 0.00 C ATOM 75 CD1 ILE A 6 -4.654 5.217 6.121 1.00 0.00 C ATOM 0 H ILE A 6 -3.533 1.550 5.101 1.00 0.00 H new ATOM 0 HA ILE A 6 -3.101 3.338 7.407 1.00 0.00 H new ATOM 0 HB ILE A 6 -5.684 1.947 6.613 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -5.088 3.543 4.870 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -6.458 4.124 5.795 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -6.697 3.537 8.201 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -5.489 2.496 8.991 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -5.082 4.180 8.581 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -4.880 5.937 5.334 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -4.972 5.619 7.083 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -3.581 5.029 6.143 1.00 0.00 H new ATOM 87 N SER A 7 -4.131 0.187 7.489 1.00 0.00 N ATOM 88 CA SER A 7 -4.043 -1.058 8.241 1.00 0.00 C ATOM 89 C SER A 7 -3.266 -2.113 7.459 1.00 0.00 C ATOM 90 O SER A 7 -3.760 -3.215 7.221 1.00 0.00 O ATOM 91 CB SER A 7 -5.443 -1.576 8.573 1.00 0.00 C ATOM 92 OG SER A 7 -5.439 -2.324 9.777 1.00 0.00 O ATOM 0 H SER A 7 -4.753 0.148 6.681 1.00 0.00 H new ATOM 0 HA SER A 7 -3.509 -0.857 9.170 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.132 -0.737 8.665 1.00 0.00 H new ATOM 0 HB3 SER A 7 -5.807 -2.199 7.756 1.00 0.00 H new ATOM 0 HG SER A 7 -6.346 -2.642 9.967 1.00 0.00 H new ATOM 98 N ASN A 8 -2.044 -1.766 7.063 1.00 0.00 N ATOM 99 CA ASN A 8 -1.195 -2.681 6.309 1.00 0.00 C ATOM 100 C ASN A 8 -1.920 -3.202 5.068 1.00 0.00 C ATOM 101 O ASN A 8 -2.553 -4.256 5.105 1.00 0.00 O ATOM 102 CB ASN A 8 -0.764 -3.852 7.194 1.00 0.00 C ATOM 103 CG ASN A 8 0.130 -4.832 6.472 1.00 0.00 C ATOM 104 OD1 ASN A 8 0.456 -4.650 5.299 1.00 0.00 O ATOM 105 ND2 ASN A 8 0.530 -5.879 7.175 1.00 0.00 N ATOM 0 H ASN A 8 -1.621 -0.858 7.252 1.00 0.00 H new ATOM 0 HA ASN A 8 -0.310 -2.134 5.985 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -0.241 -3.467 8.069 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -1.650 -4.374 7.556 1.00 0.00 H new ATOM 0 HD21 ASN A 8 1.136 -6.579 6.747 1.00 0.00 H new ATOM 0 HD22 ASN A 8 0.233 -5.986 8.145 1.00 0.00 H new ATOM 112 N PRO A 9 -1.836 -2.462 3.949 1.00 0.00 N ATOM 113 CA PRO A 9 -2.488 -2.852 2.694 1.00 0.00 C ATOM 114 C PRO A 9 -2.033 -4.223 2.206 1.00 0.00 C ATOM 115 O PRO A 9 -2.765 -4.916 1.500 1.00 0.00 O ATOM 116 CB PRO A 9 -2.057 -1.767 1.704 1.00 0.00 C ATOM 117 CG PRO A 9 -1.650 -0.610 2.546 1.00 0.00 C ATOM 118 CD PRO A 9 -1.103 -1.192 3.818 1.00 0.00 C ATOM 0 HA PRO A 9 -3.569 -2.932 2.811 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -1.232 -2.109 1.080 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -2.874 -1.498 1.034 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -0.898 -0.005 2.039 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -2.500 0.042 2.749 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -0.027 -1.353 3.757 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -1.280 -0.535 4.670 1.00 0.00 H new ATOM 126 N CYS A 10 -0.820 -4.610 2.586 1.00 0.00 N ATOM 127 CA CYS A 10 -0.269 -5.899 2.184 1.00 0.00 C ATOM 128 C CYS A 10 -1.145 -7.042 2.684 1.00 0.00 C ATOM 129 O CYS A 10 -2.078 -6.831 3.457 1.00 0.00 O ATOM 130 CB CYS A 10 1.156 -6.061 2.719 1.00 0.00 C ATOM 131 SG CYS A 10 2.219 -4.599 2.478 1.00 0.00 S ATOM 0 H CYS A 10 -0.200 -4.050 3.171 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.244 -5.931 1.095 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.108 -6.289 3.784 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.620 -6.918 2.230 1.00 0.00 H new ATOM 136 N GLN A 11 -0.841 -8.255 2.232 1.00 0.00 N ATOM 137 CA GLN A 11 -1.604 -9.431 2.631 1.00 0.00 C ATOM 138 C GLN A 11 -0.678 -10.597 2.967 1.00 0.00 C ATOM 139 O GLN A 11 -1.050 -11.760 2.812 1.00 0.00 O ATOM 140 CB GLN A 11 -2.570 -9.833 1.515 1.00 0.00 C ATOM 141 CG GLN A 11 -4.017 -9.472 1.802 1.00 0.00 C ATOM 142 CD GLN A 11 -4.527 -10.086 3.091 1.00 0.00 C ATOM 143 OE1 GLN A 11 -3.812 -10.827 3.764 1.00 0.00 O ATOM 144 NE2 GLN A 11 -5.772 -9.779 3.441 1.00 0.00 N ATOM 0 H GLN A 11 -0.072 -8.448 1.590 1.00 0.00 H new ATOM 0 HA GLN A 11 -2.174 -9.180 3.526 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -2.261 -9.350 0.588 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -2.498 -10.909 1.354 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -4.113 -8.388 1.858 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -4.642 -9.805 0.973 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -6.329 -9.160 2.852 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -6.170 -10.162 4.298 1.00 0.00 H new ATOM 153 N ASN A 12 0.529 -10.281 3.428 1.00 0.00 N ATOM 154 CA ASN A 12 1.500 -11.310 3.781 1.00 0.00 C ATOM 155 C ASN A 12 2.423 -10.845 4.908 1.00 0.00 C ATOM 156 O ASN A 12 3.507 -11.396 5.098 1.00 0.00 O ATOM 157 CB ASN A 12 2.326 -11.698 2.554 1.00 0.00 C ATOM 158 CG ASN A 12 1.836 -12.968 1.904 1.00 0.00 C ATOM 159 OD1 ASN A 12 0.937 -13.638 2.412 1.00 0.00 O ATOM 160 ND2 ASN A 12 2.430 -13.305 0.770 1.00 0.00 N ATOM 0 H ASN A 12 0.856 -9.325 3.565 1.00 0.00 H new ATOM 0 HA ASN A 12 0.949 -12.181 4.135 1.00 0.00 H new ATOM 0 HB2 ASN A 12 2.294 -10.886 1.827 1.00 0.00 H new ATOM 0 HB3 ASN A 12 3.369 -11.823 2.847 1.00 0.00 H new ATOM 0 HD21 ASN A 12 2.147 -14.153 0.278 1.00 0.00 H new ATOM 0 HD22 ASN A 12 3.171 -12.717 0.388 1.00 0.00 H new ATOM 167 N ASP A 13 1.990 -9.828 5.651 1.00 0.00 N ATOM 168 CA ASP A 13 2.781 -9.293 6.756 1.00 0.00 C ATOM 169 C ASP A 13 3.973 -8.506 6.228 1.00 0.00 C ATOM 170 O ASP A 13 5.090 -8.630 6.731 1.00 0.00 O ATOM 171 CB ASP A 13 3.260 -10.424 7.674 1.00 0.00 C ATOM 172 CG ASP A 13 3.022 -10.117 9.140 1.00 0.00 C ATOM 173 OD1 ASP A 13 3.805 -9.334 9.718 1.00 0.00 O ATOM 174 OD2 ASP A 13 2.052 -10.660 9.710 1.00 0.00 O ATOM 0 H ASP A 13 1.096 -9.359 5.507 1.00 0.00 H new ATOM 0 HA ASP A 13 2.147 -8.621 7.334 1.00 0.00 H new ATOM 0 HB2 ASP A 13 2.743 -11.347 7.410 1.00 0.00 H new ATOM 0 HB3 ASP A 13 4.324 -10.596 7.509 1.00 0.00 H new ATOM 179 N ALA A 14 3.723 -7.699 5.205 1.00 0.00 N ATOM 180 CA ALA A 14 4.766 -6.889 4.593 1.00 0.00 C ATOM 181 C ALA A 14 4.870 -5.525 5.268 1.00 0.00 C ATOM 182 O ALA A 14 4.025 -5.160 6.085 1.00 0.00 O ATOM 183 CB ALA A 14 4.491 -6.733 3.106 1.00 0.00 C ATOM 0 H ALA A 14 2.802 -7.588 4.781 1.00 0.00 H new ATOM 0 HA ALA A 14 5.722 -7.396 4.726 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.275 -6.126 2.653 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.474 -7.715 2.634 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.526 -6.246 2.964 1.00 0.00 H new ATOM 189 N THR A 15 5.912 -4.777 4.922 1.00 0.00 N ATOM 190 CA THR A 15 6.127 -3.454 5.494 1.00 0.00 C ATOM 191 C THR A 15 5.658 -2.361 4.537 1.00 0.00 C ATOM 192 O THR A 15 5.629 -2.557 3.322 1.00 0.00 O ATOM 193 CB THR A 15 7.608 -3.255 5.828 1.00 0.00 C ATOM 194 OG1 THR A 15 8.041 -4.217 6.774 1.00 0.00 O ATOM 195 CG2 THR A 15 7.918 -1.886 6.394 1.00 0.00 C ATOM 0 H THR A 15 6.621 -5.065 4.248 1.00 0.00 H new ATOM 0 HA THR A 15 5.541 -3.383 6.410 1.00 0.00 H new ATOM 0 HB THR A 15 8.134 -3.365 4.880 1.00 0.00 H new ATOM 0 HG21 THR A 15 8.984 -1.814 6.608 1.00 0.00 H new ATOM 0 HG22 THR A 15 7.641 -1.121 5.669 1.00 0.00 H new ATOM 0 HG23 THR A 15 7.352 -1.736 7.314 1.00 0.00 H new ATOM 202 N CYS A 16 5.291 -1.211 5.094 1.00 0.00 N ATOM 203 CA CYS A 16 4.824 -0.086 4.291 1.00 0.00 C ATOM 204 C CYS A 16 5.905 0.982 4.174 1.00 0.00 C ATOM 205 O CYS A 16 6.454 1.437 5.178 1.00 0.00 O ATOM 206 CB CYS A 16 3.559 0.517 4.907 1.00 0.00 C ATOM 207 SG CYS A 16 2.491 1.385 3.712 1.00 0.00 S ATOM 0 H CYS A 16 5.308 -1.034 6.098 1.00 0.00 H new ATOM 0 HA CYS A 16 4.592 -0.455 3.292 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.984 -0.278 5.381 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.848 1.214 5.694 1.00 0.00 H new ATOM 212 N LEU A 17 6.208 1.378 2.942 1.00 0.00 N ATOM 213 CA LEU A 17 7.226 2.394 2.693 1.00 0.00 C ATOM 214 C LEU A 17 6.635 3.586 1.948 1.00 0.00 C ATOM 215 O LEU A 17 6.765 3.694 0.729 1.00 0.00 O ATOM 216 CB LEU A 17 8.383 1.798 1.890 1.00 0.00 C ATOM 217 CG LEU A 17 9.728 2.504 2.071 1.00 0.00 C ATOM 218 CD1 LEU A 17 10.534 1.843 3.180 1.00 0.00 C ATOM 219 CD2 LEU A 17 10.512 2.502 0.767 1.00 0.00 C ATOM 0 H LEU A 17 5.764 1.011 2.100 1.00 0.00 H new ATOM 0 HA LEU A 17 7.601 2.741 3.656 1.00 0.00 H new ATOM 0 HB2 LEU A 17 8.499 0.751 2.171 1.00 0.00 H new ATOM 0 HB3 LEU A 17 8.119 1.817 0.833 1.00 0.00 H new ATOM 0 HG LEU A 17 9.537 3.539 2.356 1.00 0.00 H new ATOM 0 HD11 LEU A 17 11.487 2.359 3.294 1.00 0.00 H new ATOM 0 HD12 LEU A 17 9.978 1.897 4.116 1.00 0.00 H new ATOM 0 HD13 LEU A 17 10.715 0.799 2.925 1.00 0.00 H new ATOM 0 HD21 LEU A 17 11.466 3.008 0.915 1.00 0.00 H new ATOM 0 HD22 LEU A 17 10.692 1.474 0.452 1.00 0.00 H new ATOM 0 HD23 LEU A 17 9.941 3.022 -0.002 1.00 0.00 H new ATOM 231 N ASP A 18 5.988 4.481 2.688 1.00 0.00 N ATOM 232 CA ASP A 18 5.380 5.666 2.099 1.00 0.00 C ATOM 233 C ASP A 18 6.424 6.510 1.375 1.00 0.00 C ATOM 234 O ASP A 18 7.458 6.858 1.944 1.00 0.00 O ATOM 235 CB ASP A 18 4.695 6.497 3.183 1.00 0.00 C ATOM 236 CG ASP A 18 5.573 6.698 4.404 1.00 0.00 C ATOM 237 OD1 ASP A 18 5.759 5.727 5.167 1.00 0.00 O ATOM 238 OD2 ASP A 18 6.075 7.825 4.595 1.00 0.00 O ATOM 0 H ASP A 18 5.872 4.407 3.699 1.00 0.00 H new ATOM 0 HA ASP A 18 4.636 5.343 1.371 1.00 0.00 H new ATOM 0 HB2 ASP A 18 4.421 7.469 2.772 1.00 0.00 H new ATOM 0 HB3 ASP A 18 3.769 6.005 3.482 1.00 0.00 H new ATOM 243 N GLN A 19 6.147 6.834 0.115 1.00 0.00 N ATOM 244 CA GLN A 19 7.064 7.636 -0.685 1.00 0.00 C ATOM 245 C GLN A 19 6.514 9.039 -0.907 1.00 0.00 C ATOM 246 O GLN A 19 7.192 10.032 -0.645 1.00 0.00 O ATOM 247 CB GLN A 19 7.325 6.958 -2.032 1.00 0.00 C ATOM 248 CG GLN A 19 8.400 5.884 -1.973 1.00 0.00 C ATOM 249 CD GLN A 19 9.598 6.208 -2.844 1.00 0.00 C ATOM 250 OE1 GLN A 19 9.852 7.369 -3.163 1.00 0.00 O ATOM 251 NE2 GLN A 19 10.342 5.180 -3.233 1.00 0.00 N ATOM 0 H GLN A 19 5.296 6.553 -0.372 1.00 0.00 H new ATOM 0 HA GLN A 19 8.003 7.719 -0.138 1.00 0.00 H new ATOM 0 HB2 GLN A 19 6.397 6.513 -2.391 1.00 0.00 H new ATOM 0 HB3 GLN A 19 7.618 7.715 -2.760 1.00 0.00 H new ATOM 0 HG2 GLN A 19 8.729 5.761 -0.941 1.00 0.00 H new ATOM 0 HG3 GLN A 19 7.974 4.931 -2.288 1.00 0.00 H new ATOM 0 HE21 GLN A 19 10.094 4.233 -2.945 1.00 0.00 H new ATOM 0 HE22 GLN A 19 11.161 5.337 -3.820 1.00 0.00 H new ATOM 260 N ILE A 20 5.280 9.114 -1.392 1.00 0.00 N ATOM 261 CA ILE A 20 4.638 10.396 -1.650 1.00 0.00 C ATOM 262 C ILE A 20 3.161 10.364 -1.269 1.00 0.00 C ATOM 263 O ILE A 20 2.763 10.915 -0.242 1.00 0.00 O ATOM 264 CB ILE A 20 4.775 10.806 -3.131 1.00 0.00 C ATOM 265 CG1 ILE A 20 6.240 10.734 -3.567 1.00 0.00 C ATOM 266 CG2 ILE A 20 4.221 12.208 -3.350 1.00 0.00 C ATOM 267 CD1 ILE A 20 6.608 9.425 -4.232 1.00 0.00 C ATOM 0 H ILE A 20 4.705 8.302 -1.614 1.00 0.00 H new ATOM 0 HA ILE A 20 5.148 11.134 -1.031 1.00 0.00 H new ATOM 0 HB ILE A 20 4.197 10.110 -3.739 1.00 0.00 H new ATOM 0 HG12 ILE A 20 6.447 11.553 -4.256 1.00 0.00 H new ATOM 0 HG13 ILE A 20 6.878 10.882 -2.696 1.00 0.00 H new ATOM 0 HG21 ILE A 20 4.326 12.481 -4.400 1.00 0.00 H new ATOM 0 HG22 ILE A 20 3.167 12.230 -3.073 1.00 0.00 H new ATOM 0 HG23 ILE A 20 4.773 12.918 -2.734 1.00 0.00 H new ATOM 0 HD11 ILE A 20 7.660 9.444 -4.515 1.00 0.00 H new ATOM 0 HD12 ILE A 20 6.433 8.603 -3.538 1.00 0.00 H new ATOM 0 HD13 ILE A 20 5.995 9.284 -5.123 1.00 0.00 H new ATOM 279 N GLY A 21 2.351 9.723 -2.104 1.00 0.00 N ATOM 280 CA GLY A 21 0.926 9.641 -1.837 1.00 0.00 C ATOM 281 C GLY A 21 0.372 8.233 -1.978 1.00 0.00 C ATOM 282 O GLY A 21 -0.704 7.934 -1.459 1.00 0.00 O ATOM 0 H GLY A 21 2.655 9.259 -2.960 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.730 10.002 -0.827 1.00 0.00 H new ATOM 0 HA3 GLY A 21 0.396 10.304 -2.521 1.00 0.00 H new ATOM 286 N GLU A 22 1.097 7.368 -2.681 1.00 0.00 N ATOM 287 CA GLU A 22 0.655 5.992 -2.884 1.00 0.00 C ATOM 288 C GLU A 22 1.168 5.083 -1.773 1.00 0.00 C ATOM 289 O GLU A 22 1.865 5.528 -0.862 1.00 0.00 O ATOM 290 CB GLU A 22 1.134 5.475 -4.241 1.00 0.00 C ATOM 291 CG GLU A 22 2.635 5.608 -4.448 1.00 0.00 C ATOM 292 CD GLU A 22 3.319 4.268 -4.644 1.00 0.00 C ATOM 293 OE1 GLU A 22 2.919 3.294 -3.973 1.00 0.00 O ATOM 294 OE2 GLU A 22 4.255 4.194 -5.468 1.00 0.00 O ATOM 0 H GLU A 22 1.990 7.594 -3.118 1.00 0.00 H new ATOM 0 HA GLU A 22 -0.435 5.982 -2.862 1.00 0.00 H new ATOM 0 HB2 GLU A 22 0.853 4.426 -4.341 1.00 0.00 H new ATOM 0 HB3 GLU A 22 0.617 6.020 -5.031 1.00 0.00 H new ATOM 0 HG2 GLU A 22 2.824 6.238 -5.317 1.00 0.00 H new ATOM 0 HG3 GLU A 22 3.073 6.113 -3.587 1.00 0.00 H new ATOM 301 N PHE A 23 0.815 3.804 -1.857 1.00 0.00 N ATOM 302 CA PHE A 23 1.235 2.827 -0.862 1.00 0.00 C ATOM 303 C PHE A 23 2.245 1.848 -1.451 1.00 0.00 C ATOM 304 O PHE A 23 2.048 1.322 -2.546 1.00 0.00 O ATOM 305 CB PHE A 23 0.024 2.067 -0.322 1.00 0.00 C ATOM 306 CG PHE A 23 -0.681 1.258 -1.369 1.00 0.00 C ATOM 307 CD1 PHE A 23 -0.295 -0.046 -1.628 1.00 0.00 C ATOM 308 CD2 PHE A 23 -1.729 1.803 -2.090 1.00 0.00 C ATOM 309 CE1 PHE A 23 -0.944 -0.794 -2.593 1.00 0.00 C ATOM 310 CE2 PHE A 23 -2.383 1.060 -3.056 1.00 0.00 C ATOM 311 CZ PHE A 23 -1.988 -0.240 -3.308 1.00 0.00 C ATOM 0 H PHE A 23 0.238 3.421 -2.606 1.00 0.00 H new ATOM 0 HA PHE A 23 1.714 3.363 -0.043 1.00 0.00 H new ATOM 0 HB2 PHE A 23 0.347 1.406 0.482 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -0.679 2.778 0.113 1.00 0.00 H new ATOM 0 HD1 PHE A 23 0.521 -0.483 -1.071 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -2.039 2.819 -1.896 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -0.635 -1.810 -2.788 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -3.200 1.495 -3.612 1.00 0.00 H new ATOM 0 HZ PHE A 23 -2.495 -0.822 -4.063 1.00 0.00 H new ATOM 321 N GLN A 24 3.325 1.607 -0.716 1.00 0.00 N ATOM 322 CA GLN A 24 4.365 0.689 -1.165 1.00 0.00 C ATOM 323 C GLN A 24 4.475 -0.506 -0.225 1.00 0.00 C ATOM 324 O GLN A 24 4.885 -0.368 0.928 1.00 0.00 O ATOM 325 CB GLN A 24 5.711 1.412 -1.250 1.00 0.00 C ATOM 326 CG GLN A 24 5.782 2.437 -2.370 1.00 0.00 C ATOM 327 CD GLN A 24 6.051 1.805 -3.722 1.00 0.00 C ATOM 328 OE1 GLN A 24 5.302 2.012 -4.678 1.00 0.00 O ATOM 329 NE2 GLN A 24 7.125 1.029 -3.809 1.00 0.00 N ATOM 0 H GLN A 24 3.503 2.034 0.193 1.00 0.00 H new ATOM 0 HA GLN A 24 4.093 0.326 -2.156 1.00 0.00 H new ATOM 0 HB2 GLN A 24 5.907 1.910 -0.300 1.00 0.00 H new ATOM 0 HB3 GLN A 24 6.501 0.675 -1.393 1.00 0.00 H new ATOM 0 HG2 GLN A 24 4.844 2.990 -2.412 1.00 0.00 H new ATOM 0 HG3 GLN A 24 6.568 3.159 -2.148 1.00 0.00 H new ATOM 0 HE21 GLN A 24 7.718 0.885 -2.992 1.00 0.00 H new ATOM 0 HE22 GLN A 24 7.357 0.577 -4.693 1.00 0.00 H new ATOM 338 N CYS A 25 4.107 -1.681 -0.724 1.00 0.00 N ATOM 339 CA CYS A 25 4.163 -2.901 0.072 1.00 0.00 C ATOM 340 C CYS A 25 5.518 -3.586 -0.075 1.00 0.00 C ATOM 341 O CYS A 25 5.923 -3.954 -1.179 1.00 0.00 O ATOM 342 CB CYS A 25 3.046 -3.861 -0.347 1.00 0.00 C ATOM 343 SG CYS A 25 1.574 -3.802 0.726 1.00 0.00 S ATOM 0 H CYS A 25 3.767 -1.814 -1.676 1.00 0.00 H new ATOM 0 HA CYS A 25 4.025 -2.628 1.118 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.747 -3.630 -1.369 1.00 0.00 H new ATOM 0 HB3 CYS A 25 3.438 -4.878 -0.352 1.00 0.00 H new ATOM 348 N ILE A 26 6.215 -3.755 1.043 1.00 0.00 N ATOM 349 CA ILE A 26 7.521 -4.398 1.039 1.00 0.00 C ATOM 350 C ILE A 26 7.387 -5.904 1.232 1.00 0.00 C ATOM 351 O ILE A 26 7.233 -6.385 2.354 1.00 0.00 O ATOM 352 CB ILE A 26 8.433 -3.830 2.142 1.00 0.00 C ATOM 353 CG1 ILE A 26 8.431 -2.300 2.100 1.00 0.00 C ATOM 354 CG2 ILE A 26 9.848 -4.367 1.990 1.00 0.00 C ATOM 355 CD1 ILE A 26 9.139 -1.662 3.274 1.00 0.00 C ATOM 0 H ILE A 26 5.896 -3.455 1.964 1.00 0.00 H new ATOM 0 HA ILE A 26 7.972 -4.194 0.068 1.00 0.00 H new ATOM 0 HB ILE A 26 8.047 -4.149 3.110 1.00 0.00 H new ATOM 0 HG12 ILE A 26 8.906 -1.969 1.176 1.00 0.00 H new ATOM 0 HG13 ILE A 26 7.400 -1.947 2.072 1.00 0.00 H new ATOM 0 HG21 ILE A 26 10.480 -3.956 2.777 1.00 0.00 H new ATOM 0 HG22 ILE A 26 9.835 -5.454 2.066 1.00 0.00 H new ATOM 0 HG23 ILE A 26 10.245 -4.076 1.017 1.00 0.00 H new ATOM 0 HD11 ILE A 26 9.098 -0.577 3.178 1.00 0.00 H new ATOM 0 HD12 ILE A 26 8.650 -1.963 4.201 1.00 0.00 H new ATOM 0 HD13 ILE A 26 10.180 -1.986 3.291 1.00 0.00 H new ATOM 367 N CYS A 27 7.440 -6.640 0.128 1.00 0.00 N ATOM 368 CA CYS A 27 7.319 -8.093 0.171 1.00 0.00 C ATOM 369 C CYS A 27 8.640 -8.743 0.566 1.00 0.00 C ATOM 370 O CYS A 27 9.696 -8.112 0.514 1.00 0.00 O ATOM 371 CB CYS A 27 6.859 -8.626 -1.187 1.00 0.00 C ATOM 372 SG CYS A 27 5.116 -9.150 -1.225 1.00 0.00 S ATOM 0 H CYS A 27 7.566 -6.255 -0.808 1.00 0.00 H new ATOM 0 HA CYS A 27 6.575 -8.347 0.926 1.00 0.00 H new ATOM 0 HB2 CYS A 27 7.012 -7.853 -1.940 1.00 0.00 H new ATOM 0 HB3 CYS A 27 7.488 -9.471 -1.466 1.00 0.00 H new ATOM 377 N MET A 28 8.571 -10.010 0.958 1.00 0.00 N ATOM 378 CA MET A 28 9.758 -10.754 1.360 1.00 0.00 C ATOM 379 C MET A 28 10.758 -10.841 0.208 1.00 0.00 C ATOM 380 O MET A 28 10.452 -10.452 -0.919 1.00 0.00 O ATOM 381 CB MET A 28 9.365 -12.159 1.826 1.00 0.00 C ATOM 382 CG MET A 28 9.584 -12.390 3.312 1.00 0.00 C ATOM 383 SD MET A 28 10.070 -14.085 3.687 1.00 0.00 S ATOM 384 CE MET A 28 11.656 -13.816 4.474 1.00 0.00 C ATOM 0 H MET A 28 7.703 -10.544 1.006 1.00 0.00 H new ATOM 0 HA MET A 28 10.233 -10.225 2.187 1.00 0.00 H new ATOM 0 HB2 MET A 28 8.314 -12.330 1.591 1.00 0.00 H new ATOM 0 HB3 MET A 28 9.941 -12.894 1.264 1.00 0.00 H new ATOM 0 HG2 MET A 28 10.354 -11.707 3.672 1.00 0.00 H new ATOM 0 HG3 MET A 28 8.668 -12.151 3.852 1.00 0.00 H new ATOM 0 HE1 MET A 28 12.455 -14.039 3.767 1.00 0.00 H new ATOM 0 HE2 MET A 28 11.733 -12.776 4.792 1.00 0.00 H new ATOM 0 HE3 MET A 28 11.747 -14.469 5.342 1.00 0.00 H new ATOM 394 N PRO A 29 11.972 -11.355 0.475 1.00 0.00 N ATOM 395 CA PRO A 29 13.012 -11.489 -0.548 1.00 0.00 C ATOM 396 C PRO A 29 12.751 -12.660 -1.490 1.00 0.00 C ATOM 397 O PRO A 29 13.426 -13.687 -1.425 1.00 0.00 O ATOM 398 CB PRO A 29 14.274 -11.731 0.273 1.00 0.00 C ATOM 399 CG PRO A 29 13.793 -12.412 1.506 1.00 0.00 C ATOM 400 CD PRO A 29 12.427 -11.846 1.791 1.00 0.00 C ATOM 0 HA PRO A 29 13.068 -10.615 -1.196 1.00 0.00 H new ATOM 0 HB2 PRO A 29 14.988 -12.351 -0.270 1.00 0.00 H new ATOM 0 HB3 PRO A 29 14.780 -10.795 0.509 1.00 0.00 H new ATOM 0 HG2 PRO A 29 13.745 -13.491 1.361 1.00 0.00 H new ATOM 0 HG3 PRO A 29 14.471 -12.232 2.340 1.00 0.00 H new ATOM 0 HD2 PRO A 29 11.754 -12.605 2.190 1.00 0.00 H new ATOM 0 HD3 PRO A 29 12.472 -11.042 2.525 1.00 0.00 H new ATOM 408 N GLY A 30 11.765 -12.496 -2.366 1.00 0.00 N ATOM 409 CA GLY A 30 11.427 -13.545 -3.311 1.00 0.00 C ATOM 410 C GLY A 30 9.949 -13.882 -3.299 1.00 0.00 C ATOM 411 O GLY A 30 9.571 -15.051 -3.383 1.00 0.00 O ATOM 0 H GLY A 30 11.193 -11.654 -2.439 1.00 0.00 H new ATOM 0 HA2 GLY A 30 11.717 -13.233 -4.314 1.00 0.00 H new ATOM 0 HA3 GLY A 30 12.003 -14.440 -3.076 1.00 0.00 H new ATOM 415 N TYR A 31 9.110 -12.856 -3.191 1.00 0.00 N ATOM 416 CA TYR A 31 7.666 -13.047 -3.166 1.00 0.00 C ATOM 417 C TYR A 31 7.030 -12.557 -4.463 1.00 0.00 C ATOM 418 O TYR A 31 7.728 -12.148 -5.391 1.00 0.00 O ATOM 419 CB TYR A 31 7.060 -12.306 -1.973 1.00 0.00 C ATOM 420 CG TYR A 31 6.991 -13.139 -0.713 1.00 0.00 C ATOM 421 CD1 TYR A 31 8.048 -13.961 -0.340 1.00 0.00 C ATOM 422 CD2 TYR A 31 5.868 -13.103 0.104 1.00 0.00 C ATOM 423 CE1 TYR A 31 7.988 -14.723 0.810 1.00 0.00 C ATOM 424 CE2 TYR A 31 5.800 -13.863 1.258 1.00 0.00 C ATOM 425 CZ TYR A 31 6.863 -14.671 1.605 1.00 0.00 C ATOM 426 OH TYR A 31 6.799 -15.429 2.752 1.00 0.00 O ATOM 0 H TYR A 31 9.407 -11.883 -3.119 1.00 0.00 H new ATOM 0 HA TYR A 31 7.463 -14.113 -3.066 1.00 0.00 H new ATOM 0 HB2 TYR A 31 7.650 -11.411 -1.775 1.00 0.00 H new ATOM 0 HB3 TYR A 31 6.055 -11.974 -2.235 1.00 0.00 H new ATOM 0 HD1 TYR A 31 8.931 -14.004 -0.960 1.00 0.00 H new ATOM 0 HD2 TYR A 31 5.035 -12.471 -0.166 1.00 0.00 H new ATOM 0 HE1 TYR A 31 8.818 -15.357 1.085 1.00 0.00 H new ATOM 0 HE2 TYR A 31 4.920 -13.824 1.883 1.00 0.00 H new ATOM 0 HH TYR A 31 7.617 -15.298 3.276 1.00 0.00 H new ATOM 436 N GLU A 32 5.703 -12.600 -4.521 1.00 0.00 N ATOM 437 CA GLU A 32 4.975 -12.161 -5.705 1.00 0.00 C ATOM 438 C GLU A 32 3.620 -11.570 -5.327 1.00 0.00 C ATOM 439 O GLU A 32 3.217 -11.610 -4.165 1.00 0.00 O ATOM 440 CB GLU A 32 4.781 -13.329 -6.674 1.00 0.00 C ATOM 441 CG GLU A 32 6.066 -13.777 -7.350 1.00 0.00 C ATOM 442 CD GLU A 32 5.856 -14.164 -8.801 1.00 0.00 C ATOM 443 OE1 GLU A 32 5.533 -15.344 -9.061 1.00 0.00 O ATOM 444 OE2 GLU A 32 6.013 -13.289 -9.678 1.00 0.00 O ATOM 0 H GLU A 32 5.110 -12.935 -3.761 1.00 0.00 H new ATOM 0 HA GLU A 32 5.565 -11.386 -6.194 1.00 0.00 H new ATOM 0 HB2 GLU A 32 4.352 -14.172 -6.133 1.00 0.00 H new ATOM 0 HB3 GLU A 32 4.059 -13.040 -7.438 1.00 0.00 H new ATOM 0 HG2 GLU A 32 6.801 -12.974 -7.295 1.00 0.00 H new ATOM 0 HG3 GLU A 32 6.481 -14.626 -6.807 1.00 0.00 H new ATOM 451 N GLY A 33 2.922 -11.023 -6.318 1.00 0.00 N ATOM 452 CA GLY A 33 1.620 -10.433 -6.069 1.00 0.00 C ATOM 453 C GLY A 33 1.659 -8.917 -6.064 1.00 0.00 C ATOM 454 O GLY A 33 2.734 -8.319 -6.015 1.00 0.00 O ATOM 0 H GLY A 33 3.235 -10.978 -7.288 1.00 0.00 H new ATOM 0 HA2 GLY A 33 0.919 -10.772 -6.832 1.00 0.00 H new ATOM 0 HA3 GLY A 33 1.242 -10.786 -5.110 1.00 0.00 H new ATOM 458 N VAL A 34 0.485 -8.296 -6.115 1.00 0.00 N ATOM 459 CA VAL A 34 0.391 -6.841 -6.116 1.00 0.00 C ATOM 460 C VAL A 34 0.294 -6.298 -4.694 1.00 0.00 C ATOM 461 O VAL A 34 0.999 -5.358 -4.328 1.00 0.00 O ATOM 462 CB VAL A 34 -0.829 -6.356 -6.921 1.00 0.00 C ATOM 463 CG1 VAL A 34 -0.792 -4.844 -7.088 1.00 0.00 C ATOM 464 CG2 VAL A 34 -0.886 -7.048 -8.275 1.00 0.00 C ATOM 0 H VAL A 34 -0.413 -8.777 -6.156 1.00 0.00 H new ATOM 0 HA VAL A 34 1.299 -6.466 -6.587 1.00 0.00 H new ATOM 0 HB VAL A 34 -1.732 -6.616 -6.368 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -1.662 -4.520 -7.659 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -0.805 -4.369 -6.107 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.117 -4.559 -7.618 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -1.755 -6.692 -8.829 1.00 0.00 H new ATOM 0 HG22 VAL A 34 0.020 -6.823 -8.837 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -0.964 -8.125 -8.130 1.00 0.00 H new ATOM 474 N TYR A 35 -0.583 -6.899 -3.897 1.00 0.00 N ATOM 475 CA TYR A 35 -0.773 -6.478 -2.514 1.00 0.00 C ATOM 476 C TYR A 35 -0.058 -7.423 -1.555 1.00 0.00 C ATOM 477 O TYR A 35 -0.476 -7.595 -0.409 1.00 0.00 O ATOM 478 CB TYR A 35 -2.265 -6.421 -2.179 1.00 0.00 C ATOM 479 CG TYR A 35 -2.855 -5.032 -2.277 1.00 0.00 C ATOM 480 CD1 TYR A 35 -2.421 -4.012 -1.439 1.00 0.00 C ATOM 481 CD2 TYR A 35 -3.844 -4.741 -3.208 1.00 0.00 C ATOM 482 CE1 TYR A 35 -2.957 -2.741 -1.526 1.00 0.00 C ATOM 483 CE2 TYR A 35 -4.383 -3.471 -3.301 1.00 0.00 C ATOM 484 CZ TYR A 35 -3.937 -2.476 -2.458 1.00 0.00 C ATOM 485 OH TYR A 35 -4.472 -1.211 -2.549 1.00 0.00 O ATOM 0 H TYR A 35 -1.173 -7.679 -4.185 1.00 0.00 H new ATOM 0 HA TYR A 35 -0.344 -5.483 -2.399 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -2.806 -7.085 -2.853 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -2.417 -6.801 -1.169 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -1.653 -4.216 -0.708 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -4.197 -5.518 -3.869 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -2.610 -1.959 -0.867 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -5.150 -3.260 -4.031 1.00 0.00 H new ATOM 0 HH TYR A 35 -3.758 -0.546 -2.455 1.00 0.00 H new ATOM 495 N CYS A 36 1.022 -8.038 -2.030 1.00 0.00 N ATOM 496 CA CYS A 36 1.794 -8.968 -1.215 1.00 0.00 C ATOM 497 C CYS A 36 0.906 -10.082 -0.671 1.00 0.00 C ATOM 498 O CYS A 36 0.295 -9.942 0.388 1.00 0.00 O ATOM 499 CB CYS A 36 2.471 -8.228 -0.059 1.00 0.00 C ATOM 500 SG CYS A 36 4.114 -7.555 -0.467 1.00 0.00 S ATOM 0 H CYS A 36 1.381 -7.908 -2.976 1.00 0.00 H new ATOM 0 HA CYS A 36 2.560 -9.415 -1.848 1.00 0.00 H new ATOM 0 HB2 CYS A 36 1.825 -7.411 0.263 1.00 0.00 H new ATOM 0 HB3 CYS A 36 2.569 -8.909 0.786 1.00 0.00 H new ATOM 505 N GLU A 37 0.836 -11.186 -1.407 1.00 0.00 N ATOM 506 CA GLU A 37 0.017 -12.322 -1.000 1.00 0.00 C ATOM 507 C GLU A 37 0.308 -13.544 -1.868 1.00 0.00 C ATOM 508 O GLU A 37 0.387 -14.667 -1.368 1.00 0.00 O ATOM 509 CB GLU A 37 -1.467 -11.959 -1.086 1.00 0.00 C ATOM 510 CG GLU A 37 -2.399 -13.102 -0.719 1.00 0.00 C ATOM 511 CD GLU A 37 -3.774 -12.621 -0.299 1.00 0.00 C ATOM 512 OE1 GLU A 37 -4.429 -11.923 -1.101 1.00 0.00 O ATOM 513 OE2 GLU A 37 -4.196 -12.942 0.831 1.00 0.00 O ATOM 0 H GLU A 37 1.335 -11.318 -2.287 1.00 0.00 H new ATOM 0 HA GLU A 37 0.266 -12.569 0.032 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -1.664 -11.115 -0.425 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -1.693 -11.629 -2.100 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -2.498 -13.773 -1.572 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -1.957 -13.680 0.092 1.00 0.00 H new ATOM 520 N ILE A 38 0.468 -13.318 -3.167 1.00 0.00 N ATOM 521 CA ILE A 38 0.750 -14.401 -4.102 1.00 0.00 C ATOM 522 C ILE A 38 2.252 -14.623 -4.248 1.00 0.00 C ATOM 523 O ILE A 38 3.036 -14.214 -3.392 1.00 0.00 O ATOM 524 CB ILE A 38 0.148 -14.116 -5.490 1.00 0.00 C ATOM 525 CG1 ILE A 38 -1.308 -13.668 -5.359 1.00 0.00 C ATOM 526 CG2 ILE A 38 0.251 -15.349 -6.375 1.00 0.00 C ATOM 527 CD1 ILE A 38 -2.188 -14.669 -4.643 1.00 0.00 C ATOM 0 H ILE A 38 0.407 -12.395 -3.597 1.00 0.00 H new ATOM 0 HA ILE A 38 0.290 -15.300 -3.693 1.00 0.00 H new ATOM 0 HB ILE A 38 0.715 -13.309 -5.955 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -1.341 -12.719 -4.823 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -1.714 -13.486 -6.354 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -0.179 -15.132 -7.353 1.00 0.00 H new ATOM 0 HG22 ILE A 38 1.299 -15.626 -6.492 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -0.293 -16.174 -5.915 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -3.206 -14.284 -4.587 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -2.186 -15.612 -5.190 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -1.807 -14.833 -3.635 1.00 0.00 H new TER 539 ILE A 38 HETATM 540 C1 FUC A 39 9.406 -4.455 6.818 1.00 0.00 C HETATM 541 C2 FUC A 39 9.754 -5.239 8.080 1.00 0.00 C HETATM 542 C3 FUC A 39 9.052 -6.591 8.063 1.00 0.00 C HETATM 543 C4 FUC A 39 9.391 -7.328 6.773 1.00 0.00 C HETATM 544 C5 FUC A 39 9.054 -6.452 5.569 1.00 0.00 C HETATM 545 C6 FUC A 39 9.437 -7.098 4.253 1.00 0.00 C HETATM 546 O2 FUC A 39 9.350 -4.504 9.226 1.00 0.00 O HETATM 547 O3 FUC A 39 9.478 -7.373 9.196 1.00 0.00 O HETATM 548 O4 FUC A 39 10.773 -7.654 6.757 1.00 0.00 O HETATM 549 O5 FUC A 39 9.764 -5.202 5.654 1.00 0.00 O HETATM 0 HO4 FUC A 39 11.089 -7.786 7.675 1.00 0.00 H new HETATM 0 HO2 FUC A 39 8.611 -3.906 8.988 1.00 0.00 H new HETATM 0 H63 FUC A 39 10.510 -7.287 4.239 1.00 0.00 H new HETATM 0 H62 FUC A 39 8.901 -8.041 4.141 1.00 0.00 H new HETATM 0 H61 FUC A 39 9.175 -6.432 3.431 1.00 0.00 H new HETATM 0 H5 FUC A 39 7.974 -6.304 5.592 1.00 0.00 H new HETATM 0 H4 FUC A 39 8.804 -8.245 6.721 1.00 0.00 H new HETATM 0 H3 FUC A 39 7.974 -6.438 8.117 1.00 0.00 H new HETATM 0 H2 FUC A 39 10.832 -5.398 8.115 1.00 0.00 H new HETATM 560 C1 NAG A 40 8.483 -8.069 9.861 1.00 0.00 C HETATM 561 C2 NAG A 40 9.082 -8.818 11.048 1.00 0.00 C HETATM 562 C3 NAG A 40 7.979 -9.509 11.840 1.00 0.00 C HETATM 563 C4 NAG A 40 6.908 -8.496 12.228 1.00 0.00 C HETATM 564 C5 NAG A 40 6.408 -7.760 10.988 1.00 0.00 C HETATM 565 C6 NAG A 40 5.405 -6.675 11.325 1.00 0.00 C HETATM 566 C7 NAG A 40 11.340 -9.595 10.731 1.00 0.00 C HETATM 567 C8 NAG A 40 12.282 -10.650 10.175 1.00 0.00 C HETATM 568 N2 NAG A 40 10.036 -9.803 10.576 1.00 0.00 N HETATM 569 O3 NAG A 40 8.527 -10.093 13.012 1.00 0.00 O HETATM 570 O4 NAG A 40 5.822 -9.165 12.852 1.00 0.00 O HETATM 571 O5 NAG A 40 7.509 -7.124 10.312 1.00 0.00 O HETATM 572 O6 NAG A 40 5.963 -5.717 12.213 1.00 0.00 O HETATM 573 O7 NAG A 40 11.795 -8.610 11.312 1.00 0.00 O HETATM 0 HO6 NAG A 40 6.927 -5.643 12.051 1.00 0.00 H new HETATM 0 HO4 NAG A 40 5.300 -8.523 13.377 1.00 0.00 H new HETATM 0 HO3 NAG A 40 7.816 -10.535 13.521 1.00 0.00 H new HETATM 0 HN2 NAG A 40 9.706 -10.656 10.125 1.00 0.00 H new HETATM 0 H83 NAG A 40 12.081 -11.607 10.656 1.00 0.00 H new HETATM 0 H82 NAG A 40 12.128 -10.745 9.100 1.00 0.00 H new HETATM 0 H81 NAG A 40 13.313 -10.356 10.369 1.00 0.00 H new HETATM 0 H62 NAG A 40 5.079 -6.180 10.410 1.00 0.00 H new HETATM 0 H61 NAG A 40 4.520 -7.122 11.778 1.00 0.00 H new HETATM 0 H5 NAG A 40 5.929 -8.511 10.359 1.00 0.00 H new HETATM 0 H4 NAG A 40 7.339 -7.774 12.922 1.00 0.00 H new HETATM 0 H3 NAG A 40 7.530 -10.287 11.223 1.00 0.00 H new HETATM 0 H2 NAG A 40 9.591 -8.105 11.696 1.00 0.00 H new