USER MOD reduce.3.24.130724 H: found=0, std=0, add=337, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 337 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLU N :NH3+ 180:sc= -0.137 (180deg=-0.137) USER MOD Single : A 3 ASN : amide:sc= -1.1 X(o=-1.1,f=-1.5) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.218 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.147 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= -1.7! USER MOD Single : A 33 ASN : amide:sc= -0.165 X(o=-0.16,f=-0.023) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0.0206 USER MOD Single : A 42 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 46 SER OG : rot 126:sc= -0.252! USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 3.678 -15.366 -17.721 1.00 0.00 N ATOM 2 CA GLU A 1 4.858 -15.429 -16.814 1.00 0.00 C ATOM 3 C GLU A 1 4.407 -15.200 -15.370 1.00 0.00 C ATOM 4 O GLU A 1 5.213 -15.054 -14.473 1.00 0.00 O ATOM 5 CB GLU A 1 5.864 -14.346 -17.210 1.00 0.00 C ATOM 6 CG GLU A 1 6.903 -14.938 -18.163 1.00 0.00 C ATOM 7 CD GLU A 1 7.973 -13.887 -18.467 1.00 0.00 C ATOM 8 OE1 GLU A 1 7.734 -12.726 -18.178 1.00 0.00 O ATOM 9 OE2 GLU A 1 9.013 -14.261 -18.983 1.00 0.00 O ATOM 0 H1 GLU A 1 3.986 -15.522 -18.702 1.00 0.00 H new ATOM 0 H2 GLU A 1 2.994 -16.101 -17.452 1.00 0.00 H new ATOM 0 H3 GLU A 1 3.230 -14.431 -17.643 1.00 0.00 H new ATOM 0 HA GLU A 1 5.326 -16.410 -16.897 1.00 0.00 H new ATOM 0 HB2 GLU A 1 5.348 -13.514 -17.689 1.00 0.00 H new ATOM 0 HB3 GLU A 1 6.355 -13.948 -16.322 1.00 0.00 H new ATOM 0 HG2 GLU A 1 7.361 -15.820 -17.716 1.00 0.00 H new ATOM 0 HG3 GLU A 1 6.423 -15.261 -19.087 1.00 0.00 H new ATOM 18 N ASP A 2 3.123 -15.169 -15.136 1.00 0.00 N ATOM 19 CA ASP A 2 2.624 -14.949 -13.749 1.00 0.00 C ATOM 20 C ASP A 2 1.100 -15.080 -13.724 1.00 0.00 C ATOM 21 O ASP A 2 0.428 -14.456 -12.926 1.00 0.00 O ATOM 22 CB ASP A 2 3.022 -13.549 -13.280 1.00 0.00 C ATOM 23 CG ASP A 2 2.726 -12.537 -14.389 1.00 0.00 C ATOM 24 OD1 ASP A 2 2.036 -12.901 -15.327 1.00 0.00 O ATOM 25 OD2 ASP A 2 3.194 -11.415 -14.281 1.00 0.00 O ATOM 0 H ASP A 2 2.399 -15.286 -15.845 1.00 0.00 H new ATOM 0 HA ASP A 2 3.062 -15.694 -13.085 1.00 0.00 H new ATOM 0 HB2 ASP A 2 2.472 -13.286 -12.377 1.00 0.00 H new ATOM 0 HB3 ASP A 2 4.082 -13.526 -13.026 1.00 0.00 H new ATOM 30 N ASN A 3 0.548 -15.885 -14.590 1.00 0.00 N ATOM 31 CA ASN A 3 -0.933 -16.053 -14.612 1.00 0.00 C ATOM 32 C ASN A 3 -1.416 -16.489 -13.227 1.00 0.00 C ATOM 33 O ASN A 3 -0.702 -16.385 -12.249 1.00 0.00 O ATOM 34 CB ASN A 3 -1.310 -17.118 -15.645 1.00 0.00 C ATOM 35 CG ASN A 3 -0.929 -18.503 -15.117 1.00 0.00 C ATOM 36 OD1 ASN A 3 -1.784 -19.275 -14.729 1.00 0.00 O ATOM 37 ND2 ASN A 3 0.328 -18.854 -15.085 1.00 0.00 N ATOM 0 H ASN A 3 1.058 -16.433 -15.283 1.00 0.00 H new ATOM 0 HA ASN A 3 -1.404 -15.107 -14.879 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -2.380 -17.078 -15.850 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -0.797 -16.923 -16.587 1.00 0.00 H new ATOM 0 HD21 ASN A 3 0.592 -19.775 -14.735 1.00 0.00 H new ATOM 0 HD22 ASN A 3 1.047 -18.207 -15.410 1.00 0.00 H new ATOM 44 N CYS A 4 -2.624 -16.978 -13.134 1.00 0.00 N ATOM 45 CA CYS A 4 -3.147 -17.419 -11.810 1.00 0.00 C ATOM 46 C CYS A 4 -3.346 -18.937 -11.820 1.00 0.00 C ATOM 47 O CYS A 4 -3.511 -19.544 -12.859 1.00 0.00 O ATOM 48 CB CYS A 4 -4.483 -16.723 -11.526 1.00 0.00 C ATOM 49 SG CYS A 4 -5.774 -17.414 -12.592 1.00 0.00 S ATOM 0 H CYS A 4 -3.269 -17.091 -13.916 1.00 0.00 H new ATOM 0 HA CYS A 4 -2.433 -17.154 -11.031 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -4.756 -16.853 -10.479 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -4.389 -15.651 -11.701 1.00 0.00 H new ATOM 54 N ILE A 5 -3.332 -19.552 -10.670 1.00 0.00 N ATOM 55 CA ILE A 5 -3.519 -21.029 -10.609 1.00 0.00 C ATOM 56 C ILE A 5 -5.010 -21.348 -10.477 1.00 0.00 C ATOM 57 O ILE A 5 -5.513 -21.574 -9.394 1.00 0.00 O ATOM 58 CB ILE A 5 -2.770 -21.586 -9.397 1.00 0.00 C ATOM 59 CG1 ILE A 5 -1.455 -20.825 -9.213 1.00 0.00 C ATOM 60 CG2 ILE A 5 -2.472 -23.071 -9.621 1.00 0.00 C ATOM 61 CD1 ILE A 5 -0.732 -21.353 -7.973 1.00 0.00 C ATOM 0 H ILE A 5 -3.199 -19.095 -9.768 1.00 0.00 H new ATOM 0 HA ILE A 5 -3.129 -21.484 -11.519 1.00 0.00 H new ATOM 0 HB ILE A 5 -3.385 -21.468 -8.505 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -0.825 -20.947 -10.094 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -1.651 -19.758 -9.106 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -1.938 -23.469 -8.758 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -3.408 -23.614 -9.751 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -1.857 -23.188 -10.514 1.00 0.00 H new ATOM 0 HD11 ILE A 5 0.205 -20.812 -7.840 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -1.362 -21.208 -7.095 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -0.523 -22.415 -8.098 1.00 0.00 H new ATOM 73 N ALA A 6 -5.722 -21.369 -11.571 1.00 0.00 N ATOM 74 CA ALA A 6 -7.180 -21.673 -11.504 1.00 0.00 C ATOM 75 C ALA A 6 -7.407 -23.162 -11.777 1.00 0.00 C ATOM 76 O ALA A 6 -8.453 -23.563 -12.249 1.00 0.00 O ATOM 77 CB ALA A 6 -7.924 -20.843 -12.552 1.00 0.00 C ATOM 0 H ALA A 6 -5.358 -21.189 -12.507 1.00 0.00 H new ATOM 0 HA ALA A 6 -7.555 -21.426 -10.511 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -8.990 -21.066 -12.503 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -7.765 -19.783 -12.356 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -7.548 -21.089 -13.545 1.00 0.00 H new ATOM 83 N GLU A 7 -6.437 -23.984 -11.485 1.00 0.00 N ATOM 84 CA GLU A 7 -6.602 -25.445 -11.729 1.00 0.00 C ATOM 85 C GLU A 7 -6.852 -26.158 -10.399 1.00 0.00 C ATOM 86 O GLU A 7 -6.448 -25.697 -9.351 1.00 0.00 O ATOM 87 CB GLU A 7 -5.331 -26.000 -12.374 1.00 0.00 C ATOM 88 CG GLU A 7 -5.545 -26.139 -13.883 1.00 0.00 C ATOM 89 CD GLU A 7 -4.877 -24.965 -14.602 1.00 0.00 C ATOM 90 OE1 GLU A 7 -5.098 -23.839 -14.188 1.00 0.00 O ATOM 91 OE2 GLU A 7 -4.157 -25.212 -15.555 1.00 0.00 O ATOM 0 H GLU A 7 -5.539 -23.708 -11.089 1.00 0.00 H new ATOM 0 HA GLU A 7 -7.449 -25.610 -12.395 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -4.489 -25.337 -12.175 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -5.083 -26.969 -11.940 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -5.126 -27.081 -14.235 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -6.611 -26.160 -14.110 1.00 0.00 H new ATOM 98 N ASP A 8 -7.517 -27.281 -10.433 1.00 0.00 N ATOM 99 CA ASP A 8 -7.792 -28.022 -9.170 1.00 0.00 C ATOM 100 C ASP A 8 -6.474 -28.533 -8.584 1.00 0.00 C ATOM 101 O ASP A 8 -5.724 -29.232 -9.235 1.00 0.00 O ATOM 102 CB ASP A 8 -8.714 -29.207 -9.464 1.00 0.00 C ATOM 103 CG ASP A 8 -8.076 -30.098 -10.532 1.00 0.00 C ATOM 104 OD1 ASP A 8 -7.164 -30.835 -10.194 1.00 0.00 O ATOM 105 OD2 ASP A 8 -8.511 -30.028 -11.670 1.00 0.00 O ATOM 0 H ASP A 8 -7.881 -27.717 -11.280 1.00 0.00 H new ATOM 0 HA ASP A 8 -8.275 -27.356 -8.454 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -8.888 -29.780 -8.554 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -9.685 -28.850 -9.806 1.00 0.00 H new ATOM 110 N TYR A 9 -6.186 -28.190 -7.358 1.00 0.00 N ATOM 111 CA TYR A 9 -4.916 -28.657 -6.734 1.00 0.00 C ATOM 112 C TYR A 9 -3.728 -28.095 -7.517 1.00 0.00 C ATOM 113 O TYR A 9 -2.603 -28.520 -7.348 1.00 0.00 O ATOM 114 CB TYR A 9 -4.867 -30.186 -6.762 1.00 0.00 C ATOM 115 CG TYR A 9 -6.044 -30.749 -5.964 1.00 0.00 C ATOM 116 CD1 TYR A 9 -7.300 -30.832 -6.531 1.00 0.00 C ATOM 117 CD2 TYR A 9 -5.867 -31.182 -4.665 1.00 0.00 C ATOM 118 CE1 TYR A 9 -8.362 -31.340 -5.810 1.00 0.00 C ATOM 119 CE2 TYR A 9 -6.929 -31.689 -3.945 1.00 0.00 C ATOM 120 CZ TYR A 9 -8.185 -31.772 -4.512 1.00 0.00 C ATOM 121 OH TYR A 9 -9.247 -32.281 -3.792 1.00 0.00 O ATOM 0 H TYR A 9 -6.774 -27.607 -6.762 1.00 0.00 H new ATOM 0 HA TYR A 9 -4.868 -28.310 -5.702 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -4.908 -30.543 -7.791 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -3.926 -30.538 -6.340 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -7.453 -30.497 -7.546 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -4.890 -31.123 -4.209 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -9.339 -31.400 -6.266 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -6.777 -32.024 -2.930 1.00 0.00 H new ATOM 0 HH TYR A 9 -8.942 -32.538 -2.897 1.00 0.00 H new ATOM 131 N GLY A 10 -3.971 -27.142 -8.375 1.00 0.00 N ATOM 132 CA GLY A 10 -2.856 -26.552 -9.169 1.00 0.00 C ATOM 133 C GLY A 10 -1.672 -26.255 -8.246 1.00 0.00 C ATOM 134 O GLY A 10 -1.813 -25.607 -7.229 1.00 0.00 O ATOM 0 H GLY A 10 -4.893 -26.747 -8.560 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -2.552 -27.241 -9.957 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -3.188 -25.636 -9.657 1.00 0.00 H new ATOM 138 N LYS A 11 -0.506 -26.726 -8.594 1.00 0.00 N ATOM 139 CA LYS A 11 0.685 -26.470 -7.736 1.00 0.00 C ATOM 140 C LYS A 11 0.922 -24.962 -7.634 1.00 0.00 C ATOM 141 O LYS A 11 1.049 -24.277 -8.630 1.00 0.00 O ATOM 142 CB LYS A 11 1.913 -27.139 -8.359 1.00 0.00 C ATOM 143 CG LYS A 11 2.778 -27.749 -7.254 1.00 0.00 C ATOM 144 CD LYS A 11 3.934 -28.529 -7.883 1.00 0.00 C ATOM 145 CE LYS A 11 3.378 -29.714 -8.675 1.00 0.00 C ATOM 146 NZ LYS A 11 3.785 -29.592 -10.103 1.00 0.00 N ATOM 0 H LYS A 11 -0.327 -27.276 -9.434 1.00 0.00 H new ATOM 0 HA LYS A 11 0.514 -26.880 -6.741 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.602 -27.913 -9.061 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.490 -26.408 -8.926 1.00 0.00 H new ATOM 0 HG2 LYS A 11 3.166 -26.963 -6.606 1.00 0.00 H new ATOM 0 HG3 LYS A 11 2.177 -28.410 -6.630 1.00 0.00 H new ATOM 0 HD2 LYS A 11 4.512 -27.878 -8.539 1.00 0.00 H new ATOM 0 HD3 LYS A 11 4.613 -28.883 -7.107 1.00 0.00 H new ATOM 0 HE2 LYS A 11 3.750 -30.650 -8.258 1.00 0.00 H new ATOM 0 HE3 LYS A 11 2.291 -29.740 -8.596 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 3.407 -30.397 -10.642 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 3.409 -28.706 -10.496 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.823 -29.588 -10.169 1.00 0.00 H new ATOM 160 N CYS A 12 0.983 -24.437 -6.440 1.00 0.00 N ATOM 161 CA CYS A 12 1.212 -22.972 -6.286 1.00 0.00 C ATOM 162 C CYS A 12 2.586 -22.728 -5.661 1.00 0.00 C ATOM 163 O CYS A 12 3.348 -23.645 -5.430 1.00 0.00 O ATOM 164 CB CYS A 12 0.130 -22.370 -5.386 1.00 0.00 C ATOM 165 SG CYS A 12 0.033 -23.302 -3.838 1.00 0.00 S ATOM 0 H CYS A 12 0.885 -24.957 -5.568 1.00 0.00 H new ATOM 0 HA CYS A 12 1.170 -22.500 -7.267 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.357 -21.324 -5.178 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.833 -22.392 -5.895 1.00 0.00 H new ATOM 170 N THR A 13 2.904 -21.494 -5.386 1.00 0.00 N ATOM 171 CA THR A 13 4.227 -21.181 -4.776 1.00 0.00 C ATOM 172 C THR A 13 4.103 -19.919 -3.921 1.00 0.00 C ATOM 173 O THR A 13 4.088 -18.815 -4.427 1.00 0.00 O ATOM 174 CB THR A 13 5.255 -20.946 -5.885 1.00 0.00 C ATOM 175 OG1 THR A 13 5.023 -21.863 -6.945 1.00 0.00 O ATOM 176 CG2 THR A 13 6.665 -21.151 -5.330 1.00 0.00 C ATOM 0 H THR A 13 2.304 -20.687 -5.557 1.00 0.00 H new ATOM 0 HA THR A 13 4.549 -22.015 -4.152 1.00 0.00 H new ATOM 0 HB THR A 13 5.160 -19.926 -6.258 1.00 0.00 H new ATOM 0 HG1 THR A 13 5.680 -21.713 -7.657 1.00 0.00 H new ATOM 0 HG21 THR A 13 7.395 -20.983 -6.121 1.00 0.00 H new ATOM 0 HG22 THR A 13 6.842 -20.447 -4.517 1.00 0.00 H new ATOM 0 HG23 THR A 13 6.764 -22.170 -4.955 1.00 0.00 H new ATOM 184 N TRP A 14 4.012 -20.073 -2.627 1.00 0.00 N ATOM 185 CA TRP A 14 3.889 -18.882 -1.740 1.00 0.00 C ATOM 186 C TRP A 14 4.870 -17.801 -2.198 1.00 0.00 C ATOM 187 O TRP A 14 6.026 -17.800 -1.824 1.00 0.00 O ATOM 188 CB TRP A 14 4.211 -19.284 -0.300 1.00 0.00 C ATOM 189 CG TRP A 14 3.078 -20.149 0.255 1.00 0.00 C ATOM 190 CD1 TRP A 14 2.235 -20.886 -0.488 1.00 0.00 C ATOM 191 CD2 TRP A 14 2.783 -20.285 1.546 1.00 0.00 C ATOM 192 NE1 TRP A 14 1.437 -21.457 0.416 1.00 0.00 N ATOM 193 CE2 TRP A 14 1.708 -21.138 1.707 1.00 0.00 C ATOM 194 CE3 TRP A 14 3.384 -19.716 2.651 1.00 0.00 C ATOM 195 CZ2 TRP A 14 1.235 -21.419 2.973 1.00 0.00 C ATOM 196 CZ3 TRP A 14 2.910 -19.998 3.916 1.00 0.00 C ATOM 197 CH2 TRP A 14 1.836 -20.849 4.077 1.00 0.00 C ATOM 0 H TRP A 14 4.018 -20.973 -2.147 1.00 0.00 H new ATOM 0 HA TRP A 14 2.871 -18.495 -1.791 1.00 0.00 H new ATOM 0 HB2 TRP A 14 5.152 -19.833 -0.267 1.00 0.00 H new ATOM 0 HB3 TRP A 14 4.339 -18.395 0.317 1.00 0.00 H new ATOM 0 HD1 TRP A 14 2.210 -20.991 -1.563 1.00 0.00 H new ATOM 0 HE1 TRP A 14 0.678 -22.087 0.156 1.00 0.00 H new ATOM 0 HE3 TRP A 14 4.225 -19.050 2.525 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 0.394 -22.085 3.100 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 3.380 -19.552 4.780 1.00 0.00 H new ATOM 0 HH2 TRP A 14 1.465 -21.069 5.067 1.00 0.00 H new ATOM 208 N GLY A 15 4.418 -16.879 -3.004 1.00 0.00 N ATOM 209 CA GLY A 15 5.327 -15.801 -3.482 1.00 0.00 C ATOM 210 C GLY A 15 4.588 -14.917 -4.489 1.00 0.00 C ATOM 211 O GLY A 15 4.759 -13.714 -4.515 1.00 0.00 O ATOM 0 H GLY A 15 3.460 -16.826 -3.351 1.00 0.00 H new ATOM 0 HA2 GLY A 15 5.671 -15.201 -2.639 1.00 0.00 H new ATOM 0 HA3 GLY A 15 6.212 -16.236 -3.946 1.00 0.00 H new ATOM 215 N GLY A 16 3.767 -15.501 -5.318 1.00 0.00 N ATOM 216 CA GLY A 16 3.021 -14.688 -6.319 1.00 0.00 C ATOM 217 C GLY A 16 1.906 -15.530 -6.943 1.00 0.00 C ATOM 218 O GLY A 16 0.738 -15.304 -6.703 1.00 0.00 O ATOM 0 H GLY A 16 3.581 -16.504 -5.345 1.00 0.00 H new ATOM 0 HA2 GLY A 16 2.598 -13.804 -5.841 1.00 0.00 H new ATOM 0 HA3 GLY A 16 3.701 -14.336 -7.095 1.00 0.00 H new ATOM 222 N THR A 17 2.259 -16.500 -7.743 1.00 0.00 N ATOM 223 CA THR A 17 1.222 -17.357 -8.384 1.00 0.00 C ATOM 224 C THR A 17 0.177 -17.773 -7.346 1.00 0.00 C ATOM 225 O THR A 17 0.330 -18.764 -6.659 1.00 0.00 O ATOM 226 CB THR A 17 1.884 -18.606 -8.968 1.00 0.00 C ATOM 227 OG1 THR A 17 3.264 -18.350 -9.187 1.00 0.00 O ATOM 228 CG2 THR A 17 1.213 -18.968 -10.294 1.00 0.00 C ATOM 0 H THR A 17 3.223 -16.736 -7.980 1.00 0.00 H new ATOM 0 HA THR A 17 0.734 -16.795 -9.180 1.00 0.00 H new ATOM 0 HB THR A 17 1.775 -19.436 -8.270 1.00 0.00 H new ATOM 0 HG1 THR A 17 3.690 -19.150 -9.560 1.00 0.00 H new ATOM 0 HG21 THR A 17 1.685 -19.858 -10.710 1.00 0.00 H new ATOM 0 HG22 THR A 17 0.154 -19.164 -10.124 1.00 0.00 H new ATOM 0 HG23 THR A 17 1.321 -18.140 -10.994 1.00 0.00 H new ATOM 236 N LYS A 18 -0.886 -17.024 -7.226 1.00 0.00 N ATOM 237 CA LYS A 18 -1.939 -17.378 -6.234 1.00 0.00 C ATOM 238 C LYS A 18 -3.128 -17.994 -6.974 1.00 0.00 C ATOM 239 O LYS A 18 -3.298 -17.809 -8.162 1.00 0.00 O ATOM 240 CB LYS A 18 -2.374 -16.111 -5.477 1.00 0.00 C ATOM 241 CG LYS A 18 -3.842 -16.213 -5.038 1.00 0.00 C ATOM 242 CD LYS A 18 -4.275 -14.896 -4.391 1.00 0.00 C ATOM 243 CE LYS A 18 -5.334 -14.222 -5.267 1.00 0.00 C ATOM 244 NZ LYS A 18 -6.342 -13.548 -4.401 1.00 0.00 N ATOM 0 H LYS A 18 -1.070 -16.183 -7.772 1.00 0.00 H new ATOM 0 HA LYS A 18 -1.553 -18.099 -5.514 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -1.738 -15.968 -4.603 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.241 -15.237 -6.115 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -4.475 -16.433 -5.898 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -3.965 -17.035 -4.332 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -4.676 -15.082 -3.395 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -3.415 -14.238 -4.270 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -4.864 -13.495 -5.929 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -5.821 -14.963 -5.901 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -7.061 -13.090 -4.997 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -6.798 -14.252 -3.787 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -5.871 -12.830 -3.814 1.00 0.00 H new ATOM 258 N CYS A 19 -3.955 -18.719 -6.275 1.00 0.00 N ATOM 259 CA CYS A 19 -5.133 -19.348 -6.937 1.00 0.00 C ATOM 260 C CYS A 19 -6.051 -18.248 -7.473 1.00 0.00 C ATOM 261 O CYS A 19 -6.255 -17.234 -6.837 1.00 0.00 O ATOM 262 CB CYS A 19 -5.894 -20.208 -5.924 1.00 0.00 C ATOM 263 SG CYS A 19 -5.929 -21.926 -6.499 1.00 0.00 S ATOM 0 H CYS A 19 -3.867 -18.904 -5.276 1.00 0.00 H new ATOM 0 HA CYS A 19 -4.799 -19.980 -7.760 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -5.414 -20.150 -4.947 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -6.910 -19.833 -5.802 1.00 0.00 H new ATOM 268 N CYS A 20 -6.605 -18.438 -8.639 1.00 0.00 N ATOM 269 CA CYS A 20 -7.509 -17.401 -9.213 1.00 0.00 C ATOM 270 C CYS A 20 -8.707 -17.192 -8.286 1.00 0.00 C ATOM 271 O CYS A 20 -9.205 -16.093 -8.138 1.00 0.00 O ATOM 272 CB CYS A 20 -8.001 -17.857 -10.588 1.00 0.00 C ATOM 273 SG CYS A 20 -7.491 -16.656 -11.843 1.00 0.00 S ATOM 0 H CYS A 20 -6.471 -19.266 -9.219 1.00 0.00 H new ATOM 0 HA CYS A 20 -6.963 -16.463 -9.314 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -7.594 -18.840 -10.824 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -9.087 -17.955 -10.583 1.00 0.00 H new ATOM 278 N ARG A 21 -9.174 -18.236 -7.661 1.00 0.00 N ATOM 279 CA ARG A 21 -10.334 -18.102 -6.748 1.00 0.00 C ATOM 280 C ARG A 21 -9.856 -17.722 -5.343 1.00 0.00 C ATOM 281 O ARG A 21 -10.531 -17.969 -4.362 1.00 0.00 O ATOM 282 CB ARG A 21 -11.091 -19.429 -6.687 1.00 0.00 C ATOM 283 CG ARG A 21 -11.793 -19.678 -8.024 1.00 0.00 C ATOM 284 CD ARG A 21 -13.203 -19.087 -7.979 1.00 0.00 C ATOM 285 NE ARG A 21 -13.571 -18.576 -9.329 1.00 0.00 N ATOM 286 CZ ARG A 21 -13.677 -17.292 -9.534 1.00 0.00 C ATOM 287 NH1 ARG A 21 -14.591 -16.604 -8.907 1.00 0.00 N ATOM 288 NH2 ARG A 21 -12.867 -16.695 -10.366 1.00 0.00 N ATOM 0 H ARG A 21 -8.797 -19.180 -7.746 1.00 0.00 H new ATOM 0 HA ARG A 21 -10.994 -17.320 -7.124 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -10.401 -20.244 -6.469 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -11.822 -19.406 -5.879 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -11.223 -19.225 -8.836 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -11.842 -20.748 -8.227 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -13.917 -19.846 -7.659 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -13.247 -18.279 -7.248 1.00 0.00 H new ATOM 0 HE ARG A 21 -13.740 -19.230 -10.093 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -15.223 -17.070 -8.256 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -14.673 -15.600 -9.068 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -12.152 -17.233 -10.856 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -12.950 -15.691 -10.526 1.00 0.00 H new ATOM 302 N GLY A 22 -8.700 -17.124 -5.234 1.00 0.00 N ATOM 303 CA GLY A 22 -8.187 -16.733 -3.891 1.00 0.00 C ATOM 304 C GLY A 22 -8.414 -17.880 -2.905 1.00 0.00 C ATOM 305 O GLY A 22 -9.326 -17.850 -2.102 1.00 0.00 O ATOM 0 H GLY A 22 -8.090 -16.890 -6.017 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -7.125 -16.495 -3.951 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -8.696 -15.834 -3.543 1.00 0.00 H new ATOM 309 N ARG A 23 -7.592 -18.892 -2.958 1.00 0.00 N ATOM 310 CA ARG A 23 -7.763 -20.039 -2.023 1.00 0.00 C ATOM 311 C ARG A 23 -6.493 -20.213 -1.182 1.00 0.00 C ATOM 312 O ARG A 23 -5.406 -19.909 -1.633 1.00 0.00 O ATOM 313 CB ARG A 23 -8.021 -21.314 -2.825 1.00 0.00 C ATOM 314 CG ARG A 23 -9.289 -21.144 -3.662 1.00 0.00 C ATOM 315 CD ARG A 23 -9.845 -22.521 -4.030 1.00 0.00 C ATOM 316 NE ARG A 23 -11.117 -22.357 -4.788 1.00 0.00 N ATOM 317 CZ ARG A 23 -11.452 -23.232 -5.696 1.00 0.00 C ATOM 318 NH1 ARG A 23 -10.580 -23.612 -6.590 1.00 0.00 N ATOM 319 NH2 ARG A 23 -12.659 -23.728 -5.710 1.00 0.00 N ATOM 0 H ARG A 23 -6.810 -18.974 -3.608 1.00 0.00 H new ATOM 0 HA ARG A 23 -8.609 -19.845 -1.363 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -7.171 -21.527 -3.473 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -8.129 -22.164 -2.151 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -10.033 -20.577 -3.103 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -9.068 -20.576 -4.566 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -9.119 -23.069 -4.631 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -10.020 -23.107 -3.128 1.00 0.00 H new ATOM 0 HE ARG A 23 -11.726 -21.561 -4.597 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -9.636 -23.225 -6.579 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -10.842 -24.296 -7.300 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -13.340 -23.432 -5.011 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -12.921 -24.412 -6.420 1.00 0.00 H new ATOM 333 N PRO A 24 -6.673 -20.698 0.020 1.00 0.00 N ATOM 334 CA PRO A 24 -5.556 -20.926 0.955 1.00 0.00 C ATOM 335 C PRO A 24 -4.629 -22.025 0.427 1.00 0.00 C ATOM 336 O PRO A 24 -4.975 -23.189 0.417 1.00 0.00 O ATOM 337 CB PRO A 24 -6.224 -21.382 2.259 1.00 0.00 C ATOM 338 CG PRO A 24 -7.744 -21.521 1.986 1.00 0.00 C ATOM 339 CD PRO A 24 -8.006 -21.046 0.548 1.00 0.00 C ATOM 0 HA PRO A 24 -4.946 -20.033 1.089 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -5.806 -22.333 2.591 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -6.043 -20.659 3.055 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -8.062 -22.556 2.111 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -8.316 -20.924 2.696 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -8.476 -21.828 -0.048 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -8.676 -20.186 0.531 1.00 0.00 H new ATOM 347 N CYS A 25 -3.453 -21.667 -0.013 1.00 0.00 N ATOM 348 CA CYS A 25 -2.514 -22.698 -0.536 1.00 0.00 C ATOM 349 C CYS A 25 -1.663 -23.227 0.620 1.00 0.00 C ATOM 350 O CYS A 25 -1.396 -22.527 1.576 1.00 0.00 O ATOM 351 CB CYS A 25 -1.607 -22.079 -1.602 1.00 0.00 C ATOM 352 SG CYS A 25 -1.842 -22.952 -3.171 1.00 0.00 S ATOM 0 H CYS A 25 -3.104 -20.709 -0.033 1.00 0.00 H new ATOM 0 HA CYS A 25 -3.079 -23.516 -0.983 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.839 -21.021 -1.723 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.565 -22.143 -1.290 1.00 0.00 H new ATOM 357 N ARG A 26 -1.232 -24.456 0.542 1.00 0.00 N ATOM 358 CA ARG A 26 -0.401 -25.019 1.643 1.00 0.00 C ATOM 359 C ARG A 26 0.753 -25.833 1.057 1.00 0.00 C ATOM 360 O ARG A 26 0.785 -26.128 -0.122 1.00 0.00 O ATOM 361 CB ARG A 26 -1.266 -25.923 2.524 1.00 0.00 C ATOM 362 CG ARG A 26 -2.149 -26.807 1.639 1.00 0.00 C ATOM 363 CD ARG A 26 -1.848 -28.279 1.924 1.00 0.00 C ATOM 364 NE ARG A 26 -2.834 -29.134 1.207 1.00 0.00 N ATOM 365 CZ ARG A 26 -2.433 -30.202 0.573 1.00 0.00 C ATOM 366 NH1 ARG A 26 -1.459 -30.921 1.059 1.00 0.00 N ATOM 367 NH2 ARG A 26 -3.006 -30.550 -0.546 1.00 0.00 N ATOM 0 H ARG A 26 -1.418 -25.092 -0.233 1.00 0.00 H new ATOM 0 HA ARG A 26 0.002 -24.202 2.242 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -0.633 -26.543 3.159 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -1.886 -25.318 3.186 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -3.201 -26.596 1.831 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -1.966 -26.585 0.588 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -0.836 -28.524 1.602 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -1.896 -28.470 2.996 1.00 0.00 H new ATOM 0 HE ARG A 26 -3.823 -28.885 1.211 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -1.011 -30.648 1.934 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -1.145 -31.756 0.564 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -3.767 -29.987 -0.926 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -2.693 -31.385 -1.041 1.00 0.00 H new ATOM 381 N CYS A 27 1.702 -26.199 1.874 1.00 0.00 N ATOM 382 CA CYS A 27 2.858 -26.995 1.372 1.00 0.00 C ATOM 383 C CYS A 27 3.311 -27.966 2.463 1.00 0.00 C ATOM 384 O CYS A 27 2.671 -28.107 3.486 1.00 0.00 O ATOM 385 CB CYS A 27 4.012 -26.053 1.015 1.00 0.00 C ATOM 386 SG CYS A 27 3.354 -24.528 0.294 1.00 0.00 S ATOM 0 H CYS A 27 1.727 -25.981 2.870 1.00 0.00 H new ATOM 0 HA CYS A 27 2.560 -27.553 0.484 1.00 0.00 H new ATOM 0 HB2 CYS A 27 4.595 -25.823 1.906 1.00 0.00 H new ATOM 0 HB3 CYS A 27 4.686 -26.539 0.310 1.00 0.00 H new ATOM 391 N SER A 28 4.410 -28.639 2.256 1.00 0.00 N ATOM 392 CA SER A 28 4.899 -29.599 3.285 1.00 0.00 C ATOM 393 C SER A 28 5.894 -28.892 4.208 1.00 0.00 C ATOM 394 O SER A 28 5.977 -27.681 4.236 1.00 0.00 O ATOM 395 CB SER A 28 5.592 -30.777 2.597 1.00 0.00 C ATOM 396 OG SER A 28 4.664 -31.446 1.756 1.00 0.00 O ATOM 0 H SER A 28 4.989 -28.565 1.420 1.00 0.00 H new ATOM 0 HA SER A 28 4.055 -29.965 3.870 1.00 0.00 H new ATOM 0 HB2 SER A 28 6.440 -30.422 2.011 1.00 0.00 H new ATOM 0 HB3 SER A 28 5.986 -31.467 3.343 1.00 0.00 H new ATOM 0 HG SER A 28 5.108 -32.200 1.314 1.00 0.00 H new ATOM 402 N MET A 29 6.648 -29.640 4.965 1.00 0.00 N ATOM 403 CA MET A 29 7.637 -29.011 5.885 1.00 0.00 C ATOM 404 C MET A 29 8.976 -28.861 5.161 1.00 0.00 C ATOM 405 O MET A 29 10.029 -28.920 5.764 1.00 0.00 O ATOM 406 CB MET A 29 7.820 -29.898 7.118 1.00 0.00 C ATOM 407 CG MET A 29 8.291 -31.287 6.681 1.00 0.00 C ATOM 408 SD MET A 29 6.918 -32.459 6.813 1.00 0.00 S ATOM 409 CE MET A 29 7.503 -33.326 8.291 1.00 0.00 C ATOM 0 H MET A 29 6.622 -30.659 4.986 1.00 0.00 H new ATOM 0 HA MET A 29 7.277 -28.030 6.194 1.00 0.00 H new ATOM 0 HB2 MET A 29 8.548 -29.452 7.796 1.00 0.00 H new ATOM 0 HB3 MET A 29 6.881 -29.976 7.666 1.00 0.00 H new ATOM 0 HG2 MET A 29 8.656 -31.253 5.655 1.00 0.00 H new ATOM 0 HG3 MET A 29 9.123 -31.613 7.305 1.00 0.00 H new ATOM 0 HE1 MET A 29 6.793 -34.109 8.558 1.00 0.00 H new ATOM 0 HE2 MET A 29 8.477 -33.772 8.090 1.00 0.00 H new ATOM 0 HE3 MET A 29 7.591 -32.619 9.116 1.00 0.00 H new ATOM 419 N ILE A 30 8.943 -28.666 3.872 1.00 0.00 N ATOM 420 CA ILE A 30 10.212 -28.512 3.107 1.00 0.00 C ATOM 421 C ILE A 30 10.290 -27.100 2.522 1.00 0.00 C ATOM 422 O ILE A 30 11.356 -26.601 2.220 1.00 0.00 O ATOM 423 CB ILE A 30 10.249 -29.538 1.973 1.00 0.00 C ATOM 424 CG1 ILE A 30 8.831 -29.772 1.448 1.00 0.00 C ATOM 425 CG2 ILE A 30 10.821 -30.856 2.499 1.00 0.00 C ATOM 426 CD1 ILE A 30 8.899 -30.453 0.081 1.00 0.00 C ATOM 0 H ILE A 30 8.091 -28.607 3.315 1.00 0.00 H new ATOM 0 HA ILE A 30 11.060 -28.674 3.773 1.00 0.00 H new ATOM 0 HB ILE A 30 10.878 -29.164 1.165 1.00 0.00 H new ATOM 0 HG12 ILE A 30 8.271 -30.392 2.148 1.00 0.00 H new ATOM 0 HG13 ILE A 30 8.300 -28.823 1.367 1.00 0.00 H new ATOM 0 HG21 ILE A 30 10.848 -31.589 1.692 1.00 0.00 H new ATOM 0 HG22 ILE A 30 11.831 -30.691 2.873 1.00 0.00 H new ATOM 0 HG23 ILE A 30 10.192 -31.229 3.307 1.00 0.00 H new ATOM 0 HD11 ILE A 30 7.889 -30.620 -0.293 1.00 0.00 H new ATOM 0 HD12 ILE A 30 9.444 -29.816 -0.616 1.00 0.00 H new ATOM 0 HD13 ILE A 30 9.413 -31.409 0.176 1.00 0.00 H new ATOM 438 N GLY A 31 9.169 -26.452 2.357 1.00 0.00 N ATOM 439 CA GLY A 31 9.183 -25.073 1.792 1.00 0.00 C ATOM 440 C GLY A 31 9.050 -25.143 0.269 1.00 0.00 C ATOM 441 O GLY A 31 9.365 -24.205 -0.435 1.00 0.00 O ATOM 0 H GLY A 31 8.245 -26.817 2.589 1.00 0.00 H new ATOM 0 HA2 GLY A 31 8.365 -24.488 2.212 1.00 0.00 H new ATOM 0 HA3 GLY A 31 10.109 -24.567 2.064 1.00 0.00 H new ATOM 445 N THR A 32 8.586 -26.249 -0.245 1.00 0.00 N ATOM 446 CA THR A 32 8.434 -26.377 -1.721 1.00 0.00 C ATOM 447 C THR A 32 7.316 -27.374 -2.033 1.00 0.00 C ATOM 448 O THR A 32 6.929 -28.169 -1.200 1.00 0.00 O ATOM 449 CB THR A 32 9.747 -26.876 -2.329 1.00 0.00 C ATOM 450 OG1 THR A 32 10.014 -28.190 -1.859 1.00 0.00 O ATOM 451 CG2 THR A 32 10.889 -25.944 -1.919 1.00 0.00 C ATOM 0 H THR A 32 8.306 -27.069 0.293 1.00 0.00 H new ATOM 0 HA THR A 32 8.184 -25.405 -2.146 1.00 0.00 H new ATOM 0 HB THR A 32 9.664 -26.887 -3.416 1.00 0.00 H new ATOM 0 HG1 THR A 32 10.854 -28.512 -2.248 1.00 0.00 H new ATOM 0 HG21 THR A 32 11.823 -26.301 -2.353 1.00 0.00 H new ATOM 0 HG22 THR A 32 10.683 -24.936 -2.279 1.00 0.00 H new ATOM 0 HG23 THR A 32 10.975 -25.930 -0.833 1.00 0.00 H new ATOM 459 N ASN A 33 6.793 -27.338 -3.229 1.00 0.00 N ATOM 460 CA ASN A 33 5.702 -28.284 -3.594 1.00 0.00 C ATOM 461 C ASN A 33 4.419 -27.896 -2.854 1.00 0.00 C ATOM 462 O ASN A 33 4.131 -28.397 -1.785 1.00 0.00 O ATOM 463 CB ASN A 33 6.106 -29.707 -3.202 1.00 0.00 C ATOM 464 CG ASN A 33 6.268 -30.557 -4.465 1.00 0.00 C ATOM 465 OD1 ASN A 33 5.798 -31.675 -4.523 1.00 0.00 O ATOM 466 ND2 ASN A 33 6.919 -30.069 -5.486 1.00 0.00 N ATOM 0 H ASN A 33 7.075 -26.694 -3.968 1.00 0.00 H new ATOM 0 HA ASN A 33 5.529 -28.239 -4.669 1.00 0.00 H new ATOM 0 HB2 ASN A 33 7.040 -29.690 -2.640 1.00 0.00 H new ATOM 0 HB3 ASN A 33 5.350 -30.145 -2.550 1.00 0.00 H new ATOM 0 HD21 ASN A 33 7.033 -30.627 -6.332 1.00 0.00 H new ATOM 0 HD22 ASN A 33 7.314 -29.130 -5.437 1.00 0.00 H new ATOM 473 N CYS A 34 3.646 -27.006 -3.415 1.00 0.00 N ATOM 474 CA CYS A 34 2.383 -26.586 -2.745 1.00 0.00 C ATOM 475 C CYS A 34 1.193 -26.960 -3.629 1.00 0.00 C ATOM 476 O CYS A 34 1.324 -27.115 -4.827 1.00 0.00 O ATOM 477 CB CYS A 34 2.402 -25.073 -2.525 1.00 0.00 C ATOM 478 SG CYS A 34 3.915 -24.611 -1.645 1.00 0.00 S ATOM 0 H CYS A 34 3.835 -26.552 -4.309 1.00 0.00 H new ATOM 0 HA CYS A 34 2.294 -27.090 -1.783 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.353 -24.555 -3.483 1.00 0.00 H new ATOM 0 HB3 CYS A 34 1.527 -24.767 -1.952 1.00 0.00 H new ATOM 483 N GLU A 35 0.031 -27.106 -3.052 1.00 0.00 N ATOM 484 CA GLU A 35 -1.162 -27.470 -3.867 1.00 0.00 C ATOM 485 C GLU A 35 -2.356 -26.609 -3.447 1.00 0.00 C ATOM 486 O GLU A 35 -2.662 -26.482 -2.278 1.00 0.00 O ATOM 487 CB GLU A 35 -1.498 -28.946 -3.648 1.00 0.00 C ATOM 488 CG GLU A 35 -0.875 -29.782 -4.768 1.00 0.00 C ATOM 489 CD GLU A 35 -1.070 -31.269 -4.464 1.00 0.00 C ATOM 490 OE1 GLU A 35 -1.308 -31.592 -3.311 1.00 0.00 O ATOM 491 OE2 GLU A 35 -0.979 -32.060 -5.389 1.00 0.00 O ATOM 0 H GLU A 35 -0.143 -26.989 -2.054 1.00 0.00 H new ATOM 0 HA GLU A 35 -0.945 -27.297 -4.921 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -1.121 -29.276 -2.680 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -2.579 -29.086 -3.633 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -1.337 -29.532 -5.723 1.00 0.00 H new ATOM 0 HG3 GLU A 35 0.187 -29.555 -4.858 1.00 0.00 H new ATOM 498 N CYS A 36 -3.032 -26.018 -4.394 1.00 0.00 N ATOM 499 CA CYS A 36 -4.205 -25.166 -4.054 1.00 0.00 C ATOM 500 C CYS A 36 -5.352 -26.061 -3.577 1.00 0.00 C ATOM 501 O CYS A 36 -5.777 -26.961 -4.274 1.00 0.00 O ATOM 502 CB CYS A 36 -4.641 -24.390 -5.299 1.00 0.00 C ATOM 503 SG CYS A 36 -5.722 -23.023 -4.814 1.00 0.00 S ATOM 0 H CYS A 36 -2.822 -26.089 -5.390 1.00 0.00 H new ATOM 0 HA CYS A 36 -3.939 -24.463 -3.264 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -3.767 -24.007 -5.826 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -5.163 -25.053 -5.989 1.00 0.00 H new ATOM 508 N THR A 37 -5.858 -25.826 -2.397 1.00 0.00 N ATOM 509 CA THR A 37 -6.975 -26.671 -1.889 1.00 0.00 C ATOM 510 C THR A 37 -8.307 -25.934 -2.078 1.00 0.00 C ATOM 511 O THR A 37 -8.469 -24.830 -1.598 1.00 0.00 O ATOM 512 CB THR A 37 -6.770 -26.951 -0.400 1.00 0.00 C ATOM 513 OG1 THR A 37 -5.579 -26.313 0.042 1.00 0.00 O ATOM 514 CG2 THR A 37 -6.661 -28.460 -0.171 1.00 0.00 C ATOM 0 H THR A 37 -5.547 -25.088 -1.765 1.00 0.00 H new ATOM 0 HA THR A 37 -6.992 -27.610 -2.443 1.00 0.00 H new ATOM 0 HB THR A 37 -7.619 -26.563 0.162 1.00 0.00 H new ATOM 0 HG1 THR A 37 -5.448 -26.491 0.997 1.00 0.00 H new ATOM 0 HG21 THR A 37 -6.515 -28.657 0.891 1.00 0.00 H new ATOM 0 HG22 THR A 37 -7.577 -28.946 -0.508 1.00 0.00 H new ATOM 0 HG23 THR A 37 -5.814 -28.853 -0.733 1.00 0.00 H new ATOM 522 N PRO A 38 -9.225 -26.563 -2.771 1.00 0.00 N ATOM 523 CA PRO A 38 -10.549 -25.970 -3.027 1.00 0.00 C ATOM 524 C PRO A 38 -11.306 -25.790 -1.707 1.00 0.00 C ATOM 525 O PRO A 38 -11.237 -26.622 -0.824 1.00 0.00 O ATOM 526 CB PRO A 38 -11.269 -26.985 -3.922 1.00 0.00 C ATOM 527 CG PRO A 38 -10.317 -28.192 -4.128 1.00 0.00 C ATOM 528 CD PRO A 38 -9.018 -27.896 -3.365 1.00 0.00 C ATOM 0 HA PRO A 38 -10.482 -24.988 -3.495 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -12.202 -27.308 -3.460 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -11.528 -26.534 -4.880 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -10.777 -29.109 -3.760 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -10.113 -28.341 -5.188 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -8.831 -28.646 -2.597 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -8.157 -27.902 -4.033 1.00 0.00 H new ATOM 536 N ARG A 39 -12.027 -24.712 -1.565 1.00 0.00 N ATOM 537 CA ARG A 39 -12.784 -24.486 -0.302 1.00 0.00 C ATOM 538 C ARG A 39 -13.905 -23.475 -0.551 1.00 0.00 C ATOM 539 O ARG A 39 -13.894 -22.379 -0.027 1.00 0.00 O ATOM 540 CB ARG A 39 -11.838 -23.947 0.772 1.00 0.00 C ATOM 541 CG ARG A 39 -11.820 -24.908 1.964 1.00 0.00 C ATOM 542 CD ARG A 39 -11.079 -24.257 3.134 1.00 0.00 C ATOM 543 NE ARG A 39 -11.634 -24.770 4.418 1.00 0.00 N ATOM 544 CZ ARG A 39 -11.908 -26.039 4.551 1.00 0.00 C ATOM 545 NH1 ARG A 39 -10.942 -26.902 4.707 1.00 0.00 N ATOM 546 NH2 ARG A 39 -13.148 -26.444 4.528 1.00 0.00 N ATOM 0 H ARG A 39 -12.125 -23.979 -2.268 1.00 0.00 H new ATOM 0 HA ARG A 39 -13.215 -25.429 0.035 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -10.833 -23.837 0.365 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -12.162 -22.957 1.094 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -12.839 -25.157 2.259 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -11.332 -25.842 1.685 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -10.013 -24.477 3.072 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -11.184 -23.173 3.087 1.00 0.00 H new ATOM 0 HE ARG A 39 -11.800 -24.129 5.194 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -9.973 -26.585 4.725 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -11.156 -27.894 4.811 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -13.903 -25.769 4.406 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -13.363 -27.436 4.632 1.00 0.00 H new ATOM 560 N LEU A 40 -14.874 -23.836 -1.347 1.00 0.00 N ATOM 561 CA LEU A 40 -15.996 -22.898 -1.631 1.00 0.00 C ATOM 562 C LEU A 40 -17.155 -23.670 -2.265 1.00 0.00 C ATOM 563 O LEU A 40 -18.144 -23.962 -1.623 1.00 0.00 O ATOM 564 CB LEU A 40 -15.521 -21.807 -2.594 1.00 0.00 C ATOM 565 CG LEU A 40 -15.954 -20.438 -2.066 1.00 0.00 C ATOM 566 CD1 LEU A 40 -17.451 -20.465 -1.749 1.00 0.00 C ATOM 567 CD2 LEU A 40 -15.169 -20.110 -0.795 1.00 0.00 C ATOM 0 H LEU A 40 -14.937 -24.741 -1.813 1.00 0.00 H new ATOM 0 HA LEU A 40 -16.330 -22.438 -0.701 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -14.436 -21.843 -2.695 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -15.940 -21.975 -3.586 1.00 0.00 H new ATOM 0 HG LEU A 40 -15.756 -19.677 -2.821 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -17.761 -19.490 -1.373 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -18.011 -20.699 -2.655 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -17.649 -21.225 -0.994 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -15.477 -19.135 -0.419 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -15.367 -20.870 -0.039 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -14.103 -20.091 -1.021 1.00 0.00 H new ATOM 579 N ILE A 41 -17.036 -24.003 -3.519 1.00 0.00 N ATOM 580 CA ILE A 41 -18.127 -24.756 -4.199 1.00 0.00 C ATOM 581 C ILE A 41 -19.448 -23.999 -4.045 1.00 0.00 C ATOM 582 O ILE A 41 -19.561 -23.084 -3.254 1.00 0.00 O ATOM 583 CB ILE A 41 -18.256 -26.143 -3.567 1.00 0.00 C ATOM 584 CG1 ILE A 41 -16.961 -26.926 -3.785 1.00 0.00 C ATOM 585 CG2 ILE A 41 -19.419 -26.895 -4.216 1.00 0.00 C ATOM 586 CD1 ILE A 41 -16.701 -27.826 -2.575 1.00 0.00 C ATOM 0 H ILE A 41 -16.229 -23.786 -4.104 1.00 0.00 H new ATOM 0 HA ILE A 41 -17.892 -24.858 -5.258 1.00 0.00 H new ATOM 0 HB ILE A 41 -18.442 -26.037 -2.498 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -17.035 -27.528 -4.691 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -16.127 -26.239 -3.927 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -19.510 -27.883 -3.765 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -20.344 -26.339 -4.061 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -19.233 -27.000 -5.285 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -15.778 -28.385 -2.729 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -16.609 -27.213 -1.679 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -17.531 -28.522 -2.454 1.00 0.00 H new ATOM 598 N MET A 42 -20.448 -24.373 -4.795 1.00 0.00 N ATOM 599 CA MET A 42 -21.761 -23.676 -4.692 1.00 0.00 C ATOM 600 C MET A 42 -22.678 -24.452 -3.744 1.00 0.00 C ATOM 601 O MET A 42 -22.374 -25.555 -3.336 1.00 0.00 O ATOM 602 CB MET A 42 -22.407 -23.597 -6.076 1.00 0.00 C ATOM 603 CG MET A 42 -23.470 -22.496 -6.081 1.00 0.00 C ATOM 604 SD MET A 42 -23.469 -21.663 -7.688 1.00 0.00 S ATOM 605 CE MET A 42 -22.917 -20.041 -7.102 1.00 0.00 C ATOM 0 H MET A 42 -20.412 -25.132 -5.475 1.00 0.00 H new ATOM 0 HA MET A 42 -21.608 -22.669 -4.305 1.00 0.00 H new ATOM 0 HB2 MET A 42 -21.649 -23.389 -6.831 1.00 0.00 H new ATOM 0 HB3 MET A 42 -22.859 -24.555 -6.333 1.00 0.00 H new ATOM 0 HG2 MET A 42 -24.453 -22.924 -5.882 1.00 0.00 H new ATOM 0 HG3 MET A 42 -23.268 -21.777 -5.287 1.00 0.00 H new ATOM 0 HE1 MET A 42 -22.845 -19.355 -7.946 1.00 0.00 H new ATOM 0 HE2 MET A 42 -23.633 -19.653 -6.378 1.00 0.00 H new ATOM 0 HE3 MET A 42 -21.940 -20.138 -6.629 1.00 0.00 H new ATOM 615 N GLU A 43 -23.800 -23.885 -3.392 1.00 0.00 N ATOM 616 CA GLU A 43 -24.735 -24.592 -2.471 1.00 0.00 C ATOM 617 C GLU A 43 -25.898 -25.175 -3.275 1.00 0.00 C ATOM 618 O GLU A 43 -26.265 -24.663 -4.315 1.00 0.00 O ATOM 619 CB GLU A 43 -25.274 -23.603 -1.435 1.00 0.00 C ATOM 620 CG GLU A 43 -25.032 -24.155 -0.029 1.00 0.00 C ATOM 621 CD GLU A 43 -23.555 -23.992 0.336 1.00 0.00 C ATOM 622 OE1 GLU A 43 -23.153 -22.872 0.606 1.00 0.00 O ATOM 623 OE2 GLU A 43 -22.852 -24.988 0.339 1.00 0.00 O ATOM 0 H GLU A 43 -24.109 -22.964 -3.702 1.00 0.00 H new ATOM 0 HA GLU A 43 -24.206 -25.398 -1.962 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -24.781 -22.637 -1.548 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -26.340 -23.438 -1.594 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -25.656 -23.628 0.693 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -25.314 -25.207 0.014 1.00 0.00 H new ATOM 630 N GLY A 44 -26.482 -26.242 -2.803 1.00 0.00 N ATOM 631 CA GLY A 44 -27.621 -26.857 -3.540 1.00 0.00 C ATOM 632 C GLY A 44 -27.123 -28.067 -4.332 1.00 0.00 C ATOM 633 O GLY A 44 -26.517 -28.970 -3.790 1.00 0.00 O ATOM 0 H GLY A 44 -26.219 -26.715 -1.938 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -28.398 -27.162 -2.840 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -28.068 -26.127 -4.214 1.00 0.00 H new ATOM 637 N LEU A 45 -27.374 -28.094 -5.612 1.00 0.00 N ATOM 638 CA LEU A 45 -26.915 -29.246 -6.438 1.00 0.00 C ATOM 639 C LEU A 45 -26.417 -28.737 -7.792 1.00 0.00 C ATOM 640 O LEU A 45 -26.087 -27.578 -7.946 1.00 0.00 O ATOM 641 CB LEU A 45 -28.079 -30.215 -6.653 1.00 0.00 C ATOM 642 CG LEU A 45 -28.646 -30.641 -5.297 1.00 0.00 C ATOM 643 CD1 LEU A 45 -29.805 -29.718 -4.915 1.00 0.00 C ATOM 644 CD2 LEU A 45 -29.149 -32.083 -5.383 1.00 0.00 C ATOM 0 H LEU A 45 -27.877 -27.368 -6.122 1.00 0.00 H new ATOM 0 HA LEU A 45 -26.104 -29.761 -5.924 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -28.856 -29.739 -7.251 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -27.740 -31.090 -7.208 1.00 0.00 H new ATOM 0 HG LEU A 45 -27.864 -30.574 -4.540 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -30.209 -30.022 -3.949 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -29.446 -28.691 -4.852 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -30.587 -29.783 -5.672 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -29.553 -32.386 -4.417 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -29.930 -32.151 -6.140 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -28.323 -32.741 -5.653 1.00 0.00 H new ATOM 656 N SER A 46 -26.360 -29.593 -8.776 1.00 0.00 N ATOM 657 CA SER A 46 -25.884 -29.155 -10.118 1.00 0.00 C ATOM 658 C SER A 46 -27.083 -28.734 -10.971 1.00 0.00 C ATOM 659 O SER A 46 -28.081 -28.261 -10.465 1.00 0.00 O ATOM 660 CB SER A 46 -25.151 -30.310 -10.802 1.00 0.00 C ATOM 661 OG SER A 46 -26.086 -31.115 -11.505 1.00 0.00 O ATOM 0 H SER A 46 -26.623 -30.576 -8.708 1.00 0.00 H new ATOM 0 HA SER A 46 -25.204 -28.311 -10.005 1.00 0.00 H new ATOM 0 HB2 SER A 46 -24.400 -29.921 -11.490 1.00 0.00 H new ATOM 0 HB3 SER A 46 -24.624 -30.910 -10.060 1.00 0.00 H new ATOM 0 HG SER A 46 -25.806 -31.201 -12.440 1.00 0.00 H new ATOM 667 N PHE A 47 -26.992 -28.902 -12.262 1.00 0.00 N ATOM 668 CA PHE A 47 -28.128 -28.511 -13.144 1.00 0.00 C ATOM 669 C PHE A 47 -29.320 -29.434 -12.882 1.00 0.00 C ATOM 670 O PHE A 47 -29.372 -30.130 -11.888 1.00 0.00 O ATOM 671 CB PHE A 47 -27.700 -28.627 -14.610 1.00 0.00 C ATOM 672 CG PHE A 47 -27.630 -30.103 -15.010 1.00 0.00 C ATOM 673 CD1 PHE A 47 -26.550 -30.882 -14.634 1.00 0.00 C ATOM 674 CD2 PHE A 47 -28.647 -30.676 -15.751 1.00 0.00 C ATOM 675 CE1 PHE A 47 -26.489 -32.213 -14.995 1.00 0.00 C ATOM 676 CE2 PHE A 47 -28.585 -32.007 -16.111 1.00 0.00 C ATOM 677 CZ PHE A 47 -27.507 -32.775 -15.734 1.00 0.00 C ATOM 0 H PHE A 47 -26.182 -29.292 -12.743 1.00 0.00 H new ATOM 0 HA PHE A 47 -28.415 -27.481 -12.932 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -28.409 -28.100 -15.249 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -26.728 -28.154 -14.754 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -25.750 -30.446 -14.054 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -29.495 -30.078 -16.050 1.00 0.00 H new ATOM 0 HE1 PHE A 47 -25.643 -32.814 -14.698 1.00 0.00 H new ATOM 0 HE2 PHE A 47 -29.384 -32.447 -16.690 1.00 0.00 H new ATOM 0 HZ PHE A 47 -27.459 -33.816 -16.017 1.00 0.00 H new ATOM 687 N ALA A 48 -30.279 -29.446 -13.768 1.00 0.00 N ATOM 688 CA ALA A 48 -31.466 -30.324 -13.569 1.00 0.00 C ATOM 689 C ALA A 48 -31.996 -30.150 -12.144 1.00 0.00 C ATOM 690 O ALA A 48 -32.610 -29.129 -11.882 1.00 0.00 O ATOM 691 CB ALA A 48 -31.064 -31.784 -13.789 1.00 0.00 C ATOM 692 OXT ALA A 48 -31.780 -31.041 -11.340 1.00 0.00 O ATOM 0 H ALA A 48 -30.291 -28.886 -14.620 1.00 0.00 H new ATOM 0 HA ALA A 48 -32.244 -30.050 -14.282 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -31.932 -32.426 -13.643 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -30.687 -31.908 -14.804 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -30.286 -32.059 -13.077 1.00 0.00 H new TER 698 ALA A 48