USER MOD reduce.3.24.130724 H: found=0, std=0, add=283, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 282 hydrogens (6 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 NoAdj-H: A 1 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD Set 1.1: A 15 SER OG : rot 180:sc= -0.0103 USER MOD Set 1.2: A 18 LYS NZ :NH3+ -118:sc= -7.37! (180deg=-11.9!) USER MOD Set 2.1: A 8 THR OG1 : rot 86:sc= 0.741 USER MOD Set 2.2: A 12 GLN : amide:sc= 0.393 K(o=1.1,f=-1.2) USER MOD Single : A 1 PCA N :NH3+ 180:sc= -0.295 (180deg=-0.295) USER MOD Single : A 3 THR OG1 : rot 19:sc= 0.688 USER MOD Single : A 4 GLN : amide:sc= -2.1 K(o=-2.1,f=-5.4!) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= -0.249 USER MOD Single : A 11 ASN : amide:sc= -0.856 K(o=-0.86,f=-1.9) USER MOD Single : A 21 HIS : no HD1:sc= -2.86 X(o=-2.9,f=-3.1) USER MOD Single : A 22 ASN : amide:sc= -0.262 X(o=-0.26,f=-0.26) USER MOD Single : A 23 THR OG1 : rot -87:sc= 0.777 USER MOD Single : A 24 ASN : amide:sc= -1.42 K(o=-1.4,f=-0.29) USER MOD Single : A 27 LYS NZ :NH3+ -147:sc= 0.292 (180deg=-0.0657) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -0.216 K(o=-0.22,f=0.85) USER MOD Single : A 31 LYS NZ :NH3+ -140:sc= -2.75 (180deg=-4.86!) USER MOD Single : A 32 LYS NZ :NH3+ -136:sc= -1.88 (180deg=-5.08!) USER MOD Single : A 36 TYR OH : rot 180:sc= 0.00406 USER MOD Single : A 37 SER OG : rot 39:sc= 0.594 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 0.155 0.449 1.073 1.00 1.00 N HETATM 2 CA PCA A 1 1.399 1.046 0.546 1.00 1.00 C HETATM 3 CB PCA A 1 2.409 -0.093 0.607 1.00 1.00 C HETATM 4 CG PCA A 1 1.856 -0.973 1.749 1.00 1.00 C HETATM 5 CD PCA A 1 0.358 -0.654 1.731 1.00 1.00 C HETATM 6 OE PCA A 1 -0.493 -1.342 2.255 1.00 1.00 O HETATM 7 C PCA A 1 1.099 1.549 -0.873 1.00 1.00 C HETATM 8 O PCA A 1 0.623 0.784 -1.687 1.00 1.00 O HETATM 0 H2 PCA A 1 0.321 0.096 2.037 1.00 1.00 H new HETATM 0 HA PCA A 1 1.789 1.903 1.095 1.00 1.00 H new HETATM 0 HB2 PCA A 1 2.462 -0.638 -0.335 1.00 1.00 H new HETATM 0 HB3 PCA A 1 3.414 0.268 0.824 1.00 1.00 H new HETATM 0 HG2 PCA A 1 2.046 -2.032 1.572 1.00 1.00 H new HETATM 0 HG3 PCA A 1 2.311 -0.724 2.708 1.00 1.00 H new ATOM 15 N PHE A 2 1.375 2.811 -1.093 1.00 1.00 N ATOM 16 CA PHE A 2 1.167 3.519 -2.410 1.00 1.00 C ATOM 17 C PHE A 2 0.856 2.650 -3.642 1.00 1.00 C ATOM 18 O PHE A 2 1.509 1.658 -3.907 1.00 1.00 O ATOM 19 CB PHE A 2 2.423 4.362 -2.711 1.00 1.00 C ATOM 20 CG PHE A 2 2.317 5.065 -4.076 1.00 1.00 C ATOM 21 CD1 PHE A 2 1.358 6.026 -4.253 1.00 1.00 C ATOM 22 CD2 PHE A 2 3.159 4.752 -5.127 1.00 1.00 C ATOM 23 CE1 PHE A 2 1.220 6.683 -5.457 1.00 1.00 C ATOM 24 CE2 PHE A 2 3.030 5.404 -6.338 1.00 1.00 C ATOM 25 CZ PHE A 2 2.060 6.370 -6.504 1.00 1.00 C ATOM 0 H PHE A 2 1.760 3.420 -0.371 1.00 1.00 H new ATOM 0 HA PHE A 2 0.261 4.107 -2.261 1.00 1.00 H new ATOM 0 HB2 PHE A 2 2.559 5.107 -1.927 1.00 1.00 H new ATOM 0 HB3 PHE A 2 3.304 3.721 -2.698 1.00 1.00 H new ATOM 0 HD1 PHE A 2 0.698 6.274 -3.435 1.00 1.00 H new ATOM 0 HD2 PHE A 2 3.920 3.996 -5.001 1.00 1.00 H new ATOM 0 HE1 PHE A 2 0.458 7.439 -5.579 1.00 1.00 H new ATOM 0 HE2 PHE A 2 3.690 5.157 -7.156 1.00 1.00 H new ATOM 0 HZ PHE A 2 1.959 6.879 -7.451 1.00 1.00 H new ATOM 35 N THR A 3 -0.143 3.089 -4.359 1.00 1.00 N ATOM 36 CA THR A 3 -0.599 2.387 -5.589 1.00 1.00 C ATOM 37 C THR A 3 -0.504 3.336 -6.780 1.00 1.00 C ATOM 38 O THR A 3 -0.352 4.532 -6.632 1.00 1.00 O ATOM 39 CB THR A 3 -2.056 1.914 -5.393 1.00 1.00 C ATOM 40 OG1 THR A 3 -2.787 3.056 -4.968 1.00 1.00 O ATOM 41 CG2 THR A 3 -2.153 0.916 -4.222 1.00 1.00 C ATOM 0 H THR A 3 -0.676 3.929 -4.135 1.00 1.00 H new ATOM 0 HA THR A 3 0.034 1.520 -5.780 1.00 1.00 H new ATOM 0 HB THR A 3 -2.418 1.457 -6.314 1.00 1.00 H new ATOM 0 HG1 THR A 3 -2.291 3.868 -5.202 1.00 1.00 H new ATOM 0 HG21 THR A 3 -3.188 0.596 -4.102 1.00 1.00 H new ATOM 0 HG22 THR A 3 -1.527 0.049 -4.430 1.00 1.00 H new ATOM 0 HG23 THR A 3 -1.813 1.397 -3.305 1.00 1.00 H new ATOM 49 N GLN A 4 -0.605 2.734 -7.932 1.00 1.00 N ATOM 50 CA GLN A 4 -0.537 3.466 -9.222 1.00 1.00 C ATOM 51 C GLN A 4 -1.904 3.344 -9.907 1.00 1.00 C ATOM 52 O GLN A 4 -2.013 3.177 -11.107 1.00 1.00 O ATOM 53 CB GLN A 4 0.577 2.846 -10.118 1.00 1.00 C ATOM 54 CG GLN A 4 2.017 3.100 -9.587 1.00 1.00 C ATOM 55 CD GLN A 4 2.361 2.246 -8.355 1.00 1.00 C ATOM 56 OE1 GLN A 4 2.084 2.595 -7.226 1.00 1.00 O ATOM 57 NE2 GLN A 4 2.970 1.107 -8.535 1.00 1.00 N ATOM 0 H GLN A 4 -0.737 1.728 -8.032 1.00 1.00 H new ATOM 0 HA GLN A 4 -0.297 4.516 -9.057 1.00 1.00 H new ATOM 0 HB2 GLN A 4 0.412 1.771 -10.197 1.00 1.00 H new ATOM 0 HB3 GLN A 4 0.492 3.256 -11.124 1.00 1.00 H new ATOM 0 HG2 GLN A 4 2.734 2.889 -10.381 1.00 1.00 H new ATOM 0 HG3 GLN A 4 2.124 4.155 -9.333 1.00 1.00 H new ATOM 0 HE21 GLN A 4 3.209 0.800 -9.478 1.00 1.00 H new ATOM 0 HE22 GLN A 4 3.207 0.523 -7.733 1.00 1.00 H new ATOM 66 N GLU A 5 -2.912 3.440 -9.079 1.00 1.00 N ATOM 67 CA GLU A 5 -4.332 3.354 -9.548 1.00 1.00 C ATOM 68 C GLU A 5 -4.924 4.760 -9.347 1.00 1.00 C ATOM 69 O GLU A 5 -4.350 5.576 -8.649 1.00 1.00 O ATOM 70 CB GLU A 5 -5.073 2.312 -8.680 1.00 1.00 C ATOM 71 CG GLU A 5 -6.042 1.412 -9.490 1.00 1.00 C ATOM 72 CD GLU A 5 -7.102 2.235 -10.243 1.00 1.00 C ATOM 73 OE1 GLU A 5 -8.109 2.531 -9.621 1.00 1.00 O ATOM 74 OE2 GLU A 5 -6.843 2.529 -11.400 1.00 1.00 O ATOM 0 H GLU A 5 -2.810 3.578 -8.074 1.00 1.00 H new ATOM 0 HA GLU A 5 -4.419 3.046 -10.590 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -4.340 1.682 -8.176 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -5.635 2.831 -7.903 1.00 1.00 H new ATOM 0 HG2 GLU A 5 -5.472 0.816 -10.203 1.00 1.00 H new ATOM 0 HG3 GLU A 5 -6.537 0.714 -8.815 1.00 1.00 H new ATOM 81 N SER A 6 -6.056 4.998 -9.958 1.00 1.00 N ATOM 82 CA SER A 6 -6.737 6.299 -9.856 1.00 1.00 C ATOM 83 C SER A 6 -7.883 6.265 -8.850 1.00 1.00 C ATOM 84 O SER A 6 -8.376 5.216 -8.479 1.00 1.00 O ATOM 85 CB SER A 6 -7.262 6.654 -11.230 1.00 1.00 C ATOM 86 OG SER A 6 -6.103 6.744 -12.046 1.00 1.00 O ATOM 0 H SER A 6 -6.542 4.315 -10.539 1.00 1.00 H new ATOM 0 HA SER A 6 -6.028 7.048 -9.502 1.00 1.00 H new ATOM 0 HB2 SER A 6 -7.949 5.893 -11.600 1.00 1.00 H new ATOM 0 HB3 SER A 6 -7.809 7.597 -11.214 1.00 1.00 H new ATOM 0 HG SER A 6 -6.365 6.972 -12.962 1.00 1.00 H new ATOM 92 N CYS A 7 -8.256 7.451 -8.448 1.00 1.00 N ATOM 93 CA CYS A 7 -9.361 7.636 -7.461 1.00 1.00 C ATOM 94 C CYS A 7 -10.252 8.795 -7.869 1.00 1.00 C ATOM 95 O CYS A 7 -9.970 9.552 -8.775 1.00 1.00 O ATOM 96 CB CYS A 7 -8.745 7.917 -6.108 1.00 1.00 C ATOM 97 SG CYS A 7 -7.786 9.447 -6.021 1.00 1.00 S ATOM 0 H CYS A 7 -7.831 8.320 -8.770 1.00 1.00 H new ATOM 0 HA CYS A 7 -9.973 6.735 -7.422 1.00 1.00 H new ATOM 0 HB2 CYS A 7 -9.540 7.959 -5.363 1.00 1.00 H new ATOM 0 HB3 CYS A 7 -8.098 7.082 -5.837 1.00 1.00 H new ATOM 102 N THR A 8 -11.320 8.850 -7.135 1.00 1.00 N ATOM 103 CA THR A 8 -12.374 9.885 -7.290 1.00 1.00 C ATOM 104 C THR A 8 -12.409 10.526 -5.901 1.00 1.00 C ATOM 105 O THR A 8 -12.429 11.733 -5.757 1.00 1.00 O ATOM 106 CB THR A 8 -13.710 9.226 -7.615 1.00 1.00 C ATOM 107 OG1 THR A 8 -13.476 8.502 -8.816 1.00 1.00 O ATOM 108 CG2 THR A 8 -14.786 10.273 -7.967 1.00 1.00 C ATOM 0 H THR A 8 -11.516 8.180 -6.391 1.00 1.00 H new ATOM 0 HA THR A 8 -12.184 10.598 -8.092 1.00 1.00 H new ATOM 0 HB THR A 8 -14.049 8.632 -6.766 1.00 1.00 H new ATOM 0 HG1 THR A 8 -13.109 7.619 -8.600 1.00 1.00 H new ATOM 0 HG21 THR A 8 -15.725 9.768 -8.193 1.00 1.00 H new ATOM 0 HG22 THR A 8 -14.930 10.945 -7.121 1.00 1.00 H new ATOM 0 HG23 THR A 8 -14.465 10.847 -8.836 1.00 1.00 H new ATOM 116 N ALA A 9 -12.414 9.649 -4.925 1.00 1.00 N ATOM 117 CA ALA A 9 -12.446 10.057 -3.488 1.00 1.00 C ATOM 118 C ALA A 9 -11.475 9.190 -2.669 1.00 1.00 C ATOM 119 O ALA A 9 -10.998 8.179 -3.148 1.00 1.00 O ATOM 120 CB ALA A 9 -13.878 9.880 -2.977 1.00 1.00 C ATOM 0 H ALA A 9 -12.397 8.640 -5.072 1.00 1.00 H new ATOM 0 HA ALA A 9 -12.137 11.097 -3.384 1.00 1.00 H new ATOM 0 HB1 ALA A 9 -13.929 10.172 -1.928 1.00 1.00 H new ATOM 0 HB2 ALA A 9 -14.553 10.506 -3.561 1.00 1.00 H new ATOM 0 HB3 ALA A 9 -14.174 8.836 -3.078 1.00 1.00 H new ATOM 126 N SER A 10 -11.217 9.615 -1.455 1.00 1.00 N ATOM 127 CA SER A 10 -10.300 8.869 -0.540 1.00 1.00 C ATOM 128 C SER A 10 -11.042 7.562 -0.221 1.00 1.00 C ATOM 129 O SER A 10 -10.501 6.471 -0.231 1.00 1.00 O ATOM 130 CB SER A 10 -10.076 9.695 0.735 1.00 1.00 C ATOM 131 OG SER A 10 -9.256 8.867 1.547 1.00 1.00 O ATOM 0 H SER A 10 -11.612 10.465 -1.053 1.00 1.00 H new ATOM 0 HA SER A 10 -9.321 8.677 -0.979 1.00 1.00 H new ATOM 0 HB2 SER A 10 -9.588 10.644 0.514 1.00 1.00 H new ATOM 0 HB3 SER A 10 -11.019 9.929 1.229 1.00 1.00 H new ATOM 0 HG SER A 10 -9.062 9.326 2.391 1.00 1.00 H new ATOM 137 N ASN A 11 -12.300 7.778 0.062 1.00 1.00 N ATOM 138 CA ASN A 11 -13.249 6.688 0.399 1.00 1.00 C ATOM 139 C ASN A 11 -13.186 5.582 -0.656 1.00 1.00 C ATOM 140 O ASN A 11 -13.359 4.413 -0.368 1.00 1.00 O ATOM 141 CB ASN A 11 -14.649 7.295 0.483 1.00 1.00 C ATOM 142 CG ASN A 11 -15.680 6.258 0.955 1.00 1.00 C ATOM 143 OD1 ASN A 11 -15.945 5.270 0.300 1.00 1.00 O ATOM 144 ND2 ASN A 11 -16.286 6.449 2.094 1.00 1.00 N ATOM 0 H ASN A 11 -12.720 8.707 0.072 1.00 1.00 H new ATOM 0 HA ASN A 11 -12.988 6.235 1.355 1.00 1.00 H new ATOM 0 HB2 ASN A 11 -14.640 8.141 1.170 1.00 1.00 H new ATOM 0 HB3 ASN A 11 -14.939 7.681 -0.494 1.00 1.00 H new ATOM 0 HD21 ASN A 11 -16.974 5.773 2.426 1.00 1.00 H new ATOM 0 HD22 ASN A 11 -16.072 7.275 2.653 1.00 1.00 H new ATOM 151 N GLN A 12 -12.928 6.024 -1.857 1.00 1.00 N ATOM 152 CA GLN A 12 -12.828 5.115 -3.022 1.00 1.00 C ATOM 153 C GLN A 12 -11.403 4.565 -3.095 1.00 1.00 C ATOM 154 O GLN A 12 -11.212 3.419 -3.452 1.00 1.00 O ATOM 155 CB GLN A 12 -13.150 5.909 -4.282 1.00 1.00 C ATOM 156 CG GLN A 12 -13.352 4.977 -5.486 1.00 1.00 C ATOM 157 CD GLN A 12 -13.506 5.860 -6.725 1.00 1.00 C ATOM 158 OE1 GLN A 12 -12.539 6.354 -7.270 1.00 1.00 O ATOM 159 NE2 GLN A 12 -14.700 6.093 -7.195 1.00 1.00 N ATOM 0 H GLN A 12 -12.779 7.008 -2.079 1.00 1.00 H new ATOM 0 HA GLN A 12 -13.528 4.284 -2.928 1.00 1.00 H new ATOM 0 HB2 GLN A 12 -14.051 6.502 -4.122 1.00 1.00 H new ATOM 0 HB3 GLN A 12 -12.341 6.609 -4.491 1.00 1.00 H new ATOM 0 HG2 GLN A 12 -12.502 4.304 -5.597 1.00 1.00 H new ATOM 0 HG3 GLN A 12 -14.236 4.354 -5.346 1.00 1.00 H new ATOM 0 HE21 GLN A 12 -15.516 5.681 -6.742 1.00 1.00 H new ATOM 0 HE22 GLN A 12 -14.818 6.687 -8.016 1.00 1.00 H new ATOM 168 N CYS A 13 -10.448 5.398 -2.755 1.00 1.00 N ATOM 169 CA CYS A 13 -9.012 4.956 -2.791 1.00 1.00 C ATOM 170 C CYS A 13 -8.868 3.721 -1.903 1.00 1.00 C ATOM 171 O CYS A 13 -8.049 2.862 -2.158 1.00 1.00 O ATOM 172 CB CYS A 13 -8.095 6.083 -2.277 1.00 1.00 C ATOM 173 SG CYS A 13 -6.338 5.706 -2.043 1.00 1.00 S ATOM 0 H CYS A 13 -10.597 6.361 -2.455 1.00 1.00 H new ATOM 0 HA CYS A 13 -8.722 4.719 -3.815 1.00 1.00 H new ATOM 0 HB2 CYS A 13 -8.168 6.918 -2.974 1.00 1.00 H new ATOM 0 HB3 CYS A 13 -8.493 6.429 -1.323 1.00 1.00 H new ATOM 178 N TRP A 14 -9.682 3.682 -0.876 1.00 1.00 N ATOM 179 CA TRP A 14 -9.662 2.532 0.073 1.00 1.00 C ATOM 180 C TRP A 14 -9.890 1.230 -0.700 1.00 1.00 C ATOM 181 O TRP A 14 -9.215 0.246 -0.484 1.00 1.00 O ATOM 182 CB TRP A 14 -10.775 2.663 1.099 1.00 1.00 C ATOM 183 CG TRP A 14 -10.685 3.967 1.895 1.00 1.00 C ATOM 184 CD1 TRP A 14 -9.576 4.731 2.081 1.00 1.00 C ATOM 185 CD2 TRP A 14 -11.715 4.524 2.549 1.00 1.00 C ATOM 186 NE1 TRP A 14 -10.013 5.710 2.848 1.00 1.00 N ATOM 187 CE2 TRP A 14 -11.293 5.681 3.190 1.00 1.00 C ATOM 188 CE3 TRP A 14 -13.042 4.107 2.643 1.00 1.00 C ATOM 189 CZ2 TRP A 14 -12.200 6.429 3.937 1.00 1.00 C ATOM 190 CZ3 TRP A 14 -13.949 4.854 3.390 1.00 1.00 C ATOM 191 CH2 TRP A 14 -13.527 6.015 4.038 1.00 1.00 C ATOM 0 H TRP A 14 -10.365 4.407 -0.655 1.00 1.00 H new ATOM 0 HA TRP A 14 -8.695 2.524 0.576 1.00 1.00 H new ATOM 0 HB2 TRP A 14 -11.739 2.615 0.593 1.00 1.00 H new ATOM 0 HB3 TRP A 14 -10.733 1.818 1.786 1.00 1.00 H new ATOM 0 HD1 TRP A 14 -8.580 4.574 1.695 1.00 1.00 H new ATOM 0 HE1 TRP A 14 -9.394 6.456 3.164 1.00 1.00 H new ATOM 0 HE3 TRP A 14 -13.365 3.208 2.139 1.00 1.00 H new ATOM 0 HZ2 TRP A 14 -11.875 7.329 4.438 1.00 1.00 H new ATOM 0 HZ3 TRP A 14 -14.978 4.535 3.468 1.00 1.00 H new ATOM 0 HH2 TRP A 14 -14.230 6.594 4.619 1.00 1.00 H new ATOM 202 N SER A 15 -10.858 1.298 -1.582 1.00 1.00 N ATOM 203 CA SER A 15 -11.240 0.143 -2.434 1.00 1.00 C ATOM 204 C SER A 15 -10.044 -0.318 -3.265 1.00 1.00 C ATOM 205 O SER A 15 -9.799 -1.501 -3.387 1.00 1.00 O ATOM 206 CB SER A 15 -12.394 0.552 -3.368 1.00 1.00 C ATOM 207 OG SER A 15 -12.732 -0.652 -4.041 1.00 1.00 O ATOM 0 H SER A 15 -11.413 2.138 -1.746 1.00 1.00 H new ATOM 0 HA SER A 15 -11.562 -0.679 -1.795 1.00 1.00 H new ATOM 0 HB2 SER A 15 -13.241 0.947 -2.807 1.00 1.00 H new ATOM 0 HB3 SER A 15 -12.085 1.328 -4.068 1.00 1.00 H new ATOM 0 HG SER A 15 -13.470 -0.483 -4.664 1.00 1.00 H new ATOM 213 N ILE A 16 -9.343 0.645 -3.807 1.00 1.00 N ATOM 214 CA ILE A 16 -8.144 0.330 -4.645 1.00 1.00 C ATOM 215 C ILE A 16 -7.139 -0.412 -3.762 1.00 1.00 C ATOM 216 O ILE A 16 -6.656 -1.468 -4.109 1.00 1.00 O ATOM 217 CB ILE A 16 -7.529 1.649 -5.191 1.00 1.00 C ATOM 218 CG1 ILE A 16 -8.301 2.174 -6.439 1.00 1.00 C ATOM 219 CG2 ILE A 16 -6.031 1.489 -5.556 1.00 1.00 C ATOM 220 CD1 ILE A 16 -9.737 2.603 -6.098 1.00 1.00 C ATOM 0 H ILE A 16 -9.549 1.639 -3.706 1.00 1.00 H new ATOM 0 HA ILE A 16 -8.417 -0.292 -5.497 1.00 1.00 H new ATOM 0 HB ILE A 16 -7.618 2.375 -4.383 1.00 1.00 H new ATOM 0 HG12 ILE A 16 -7.763 3.020 -6.867 1.00 1.00 H new ATOM 0 HG13 ILE A 16 -8.328 1.395 -7.201 1.00 1.00 H new ATOM 0 HG21 ILE A 16 -5.645 2.436 -5.933 1.00 1.00 H new ATOM 0 HG22 ILE A 16 -5.470 1.196 -4.669 1.00 1.00 H new ATOM 0 HG23 ILE A 16 -5.923 0.722 -6.323 1.00 1.00 H new ATOM 0 HD11 ILE A 16 -10.234 2.961 -7.000 1.00 1.00 H new ATOM 0 HD12 ILE A 16 -10.285 1.751 -5.696 1.00 1.00 H new ATOM 0 HD13 ILE A 16 -9.712 3.401 -5.356 1.00 1.00 H new ATOM 232 N CYS A 17 -6.872 0.183 -2.633 1.00 1.00 N ATOM 233 CA CYS A 17 -5.914 -0.393 -1.647 1.00 1.00 C ATOM 234 C CYS A 17 -6.350 -1.790 -1.205 1.00 1.00 C ATOM 235 O CYS A 17 -5.533 -2.646 -0.947 1.00 1.00 O ATOM 236 CB CYS A 17 -5.844 0.546 -0.443 1.00 1.00 C ATOM 237 SG CYS A 17 -5.398 2.266 -0.773 1.00 1.00 S ATOM 0 H CYS A 17 -7.289 1.068 -2.345 1.00 1.00 H new ATOM 0 HA CYS A 17 -4.932 -0.490 -2.109 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -6.815 0.536 0.052 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -5.122 0.138 0.264 1.00 1.00 H new ATOM 242 N LYS A 18 -7.641 -1.962 -1.143 1.00 1.00 N ATOM 243 CA LYS A 18 -8.250 -3.254 -0.727 1.00 1.00 C ATOM 244 C LYS A 18 -8.056 -4.325 -1.806 1.00 1.00 C ATOM 245 O LYS A 18 -7.831 -5.475 -1.484 1.00 1.00 O ATOM 246 CB LYS A 18 -9.739 -2.941 -0.429 1.00 1.00 C ATOM 247 CG LYS A 18 -10.530 -4.147 0.157 1.00 1.00 C ATOM 248 CD LYS A 18 -10.990 -5.218 -0.882 1.00 1.00 C ATOM 249 CE LYS A 18 -11.986 -4.642 -1.916 1.00 1.00 C ATOM 250 NZ LYS A 18 -11.292 -3.789 -2.920 1.00 1.00 N ATOM 0 H LYS A 18 -8.320 -1.235 -1.371 1.00 1.00 H new ATOM 0 HA LYS A 18 -7.774 -3.671 0.161 1.00 1.00 H new ATOM 0 HB2 LYS A 18 -9.792 -2.108 0.273 1.00 1.00 H new ATOM 0 HB3 LYS A 18 -10.223 -2.614 -1.349 1.00 1.00 H new ATOM 0 HG2 LYS A 18 -9.909 -4.637 0.907 1.00 1.00 H new ATOM 0 HG3 LYS A 18 -11.411 -3.765 0.673 1.00 1.00 H new ATOM 0 HD2 LYS A 18 -10.118 -5.614 -1.402 1.00 1.00 H new ATOM 0 HD3 LYS A 18 -11.456 -6.053 -0.358 1.00 1.00 H new ATOM 0 HE2 LYS A 18 -12.500 -5.459 -2.423 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -12.748 -4.056 -1.402 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -11.655 -2.816 -2.859 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 -10.270 -3.790 -2.729 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 -11.466 -4.164 -3.874 1.00 1.00 H new ATOM 264 N ARG A 19 -8.137 -3.929 -3.050 1.00 1.00 N ATOM 265 CA ARG A 19 -7.962 -4.900 -4.163 1.00 1.00 C ATOM 266 C ARG A 19 -6.496 -4.960 -4.635 1.00 1.00 C ATOM 267 O ARG A 19 -6.148 -5.774 -5.467 1.00 1.00 O ATOM 268 CB ARG A 19 -8.905 -4.476 -5.301 1.00 1.00 C ATOM 269 CG ARG A 19 -8.548 -3.108 -5.894 1.00 1.00 C ATOM 270 CD ARG A 19 -9.654 -2.622 -6.840 1.00 1.00 C ATOM 271 NE ARG A 19 -10.886 -2.369 -6.027 1.00 1.00 N ATOM 272 CZ ARG A 19 -12.030 -2.930 -6.327 1.00 1.00 C ATOM 273 NH1 ARG A 19 -12.340 -3.153 -7.576 1.00 1.00 N ATOM 274 NH2 ARG A 19 -12.838 -3.252 -5.355 1.00 1.00 N ATOM 0 H ARG A 19 -8.318 -2.968 -3.341 1.00 1.00 H new ATOM 0 HA ARG A 19 -8.211 -5.906 -3.826 1.00 1.00 H new ATOM 0 HB2 ARG A 19 -8.875 -5.227 -6.090 1.00 1.00 H new ATOM 0 HB3 ARG A 19 -9.928 -4.448 -4.927 1.00 1.00 H new ATOM 0 HG2 ARG A 19 -8.405 -2.384 -5.092 1.00 1.00 H new ATOM 0 HG3 ARG A 19 -7.604 -3.175 -6.434 1.00 1.00 H new ATOM 0 HD2 ARG A 19 -9.343 -1.712 -7.353 1.00 1.00 H new ATOM 0 HD3 ARG A 19 -9.852 -3.369 -7.609 1.00 1.00 H new ATOM 0 HE ARG A 19 -10.832 -1.746 -5.221 1.00 1.00 H new ATOM 0 HH11 ARG A 19 -11.691 -2.890 -8.317 1.00 1.00 H new ATOM 0 HH12 ARG A 19 -13.231 -3.590 -7.810 1.00 1.00 H new ATOM 0 HH21 ARG A 19 -12.572 -3.065 -4.388 1.00 1.00 H new ATOM 0 HH22 ARG A 19 -13.735 -3.690 -5.562 1.00 1.00 H new ATOM 288 N LEU A 20 -5.692 -4.088 -4.075 1.00 1.00 N ATOM 289 CA LEU A 20 -4.229 -4.014 -4.414 1.00 1.00 C ATOM 290 C LEU A 20 -3.391 -4.477 -3.222 1.00 1.00 C ATOM 291 O LEU A 20 -2.812 -5.546 -3.251 1.00 1.00 O ATOM 292 CB LEU A 20 -3.828 -2.539 -4.797 1.00 1.00 C ATOM 293 CG LEU A 20 -3.809 -2.366 -6.327 1.00 1.00 C ATOM 294 CD1 LEU A 20 -5.177 -2.574 -6.904 1.00 1.00 C ATOM 295 CD2 LEU A 20 -3.271 -0.984 -6.724 1.00 1.00 C ATOM 0 H LEU A 20 -5.994 -3.406 -3.379 1.00 1.00 H new ATOM 0 HA LEU A 20 -4.038 -4.667 -5.266 1.00 1.00 H new ATOM 0 HB2 LEU A 20 -4.535 -1.837 -4.354 1.00 1.00 H new ATOM 0 HB3 LEU A 20 -2.846 -2.304 -4.386 1.00 1.00 H new ATOM 0 HG LEU A 20 -3.139 -3.123 -6.735 1.00 1.00 H new ATOM 0 HD11 LEU A 20 -5.139 -2.447 -7.986 1.00 1.00 H new ATOM 0 HD12 LEU A 20 -5.522 -3.581 -6.669 1.00 1.00 H new ATOM 0 HD13 LEU A 20 -5.867 -1.846 -6.477 1.00 1.00 H new ATOM 0 HD21 LEU A 20 -3.270 -0.892 -7.810 1.00 1.00 H new ATOM 0 HD22 LEU A 20 -3.906 -0.209 -6.295 1.00 1.00 H new ATOM 0 HD23 LEU A 20 -2.254 -0.868 -6.349 1.00 1.00 H new ATOM 307 N HIS A 21 -3.358 -3.650 -2.212 1.00 1.00 N ATOM 308 CA HIS A 21 -2.580 -3.955 -0.968 1.00 1.00 C ATOM 309 C HIS A 21 -3.507 -4.242 0.231 1.00 1.00 C ATOM 310 O HIS A 21 -3.253 -3.789 1.329 1.00 1.00 O ATOM 311 CB HIS A 21 -1.656 -2.747 -0.633 1.00 1.00 C ATOM 312 CG HIS A 21 -0.582 -2.502 -1.692 1.00 1.00 C ATOM 313 ND1 HIS A 21 0.584 -2.001 -1.454 1.00 1.00 N ATOM 314 CD2 HIS A 21 -0.582 -2.724 -3.048 1.00 1.00 C ATOM 315 CE1 HIS A 21 1.255 -1.916 -2.558 1.00 1.00 C ATOM 316 NE2 HIS A 21 0.566 -2.357 -3.580 1.00 1.00 N ATOM 0 H HIS A 21 -3.847 -2.755 -2.193 1.00 1.00 H new ATOM 0 HA HIS A 21 -1.986 -4.850 -1.151 1.00 1.00 H new ATOM 0 HB2 HIS A 21 -2.265 -1.849 -0.528 1.00 1.00 H new ATOM 0 HB3 HIS A 21 -1.175 -2.921 0.330 1.00 1.00 H new ATOM 0 HD2 HIS A 21 -1.410 -3.142 -3.602 1.00 1.00 H new ATOM 0 HE1 HIS A 21 2.261 -1.528 -2.627 1.00 1.00 H new ATOM 0 HE2 HIS A 21 0.851 -2.405 -4.558 1.00 1.00 H new ATOM 324 N ASN A 22 -4.544 -4.999 -0.034 1.00 1.00 N ATOM 325 CA ASN A 22 -5.588 -5.416 0.965 1.00 1.00 C ATOM 326 C ASN A 22 -5.720 -4.519 2.221 1.00 1.00 C ATOM 327 O ASN A 22 -5.699 -4.969 3.350 1.00 1.00 O ATOM 328 CB ASN A 22 -5.259 -6.878 1.354 1.00 1.00 C ATOM 329 CG ASN A 22 -6.389 -7.477 2.207 1.00 1.00 C ATOM 330 OD1 ASN A 22 -7.521 -7.578 1.779 1.00 1.00 O ATOM 331 ND2 ASN A 22 -6.121 -7.881 3.419 1.00 1.00 N ATOM 0 H ASN A 22 -4.721 -5.370 -0.967 1.00 1.00 H new ATOM 0 HA ASN A 22 -6.564 -5.311 0.492 1.00 1.00 H new ATOM 0 HB2 ASN A 22 -5.118 -7.477 0.454 1.00 1.00 H new ATOM 0 HB3 ASN A 22 -4.321 -6.911 1.908 1.00 1.00 H new ATOM 0 HD21 ASN A 22 -6.860 -8.278 3.999 1.00 1.00 H new ATOM 0 HD22 ASN A 22 -5.173 -7.800 3.786 1.00 1.00 H new ATOM 338 N THR A 23 -5.849 -3.248 1.942 1.00 1.00 N ATOM 339 CA THR A 23 -5.999 -2.201 2.997 1.00 1.00 C ATOM 340 C THR A 23 -7.147 -1.239 2.654 1.00 1.00 C ATOM 341 O THR A 23 -7.597 -1.181 1.527 1.00 1.00 O ATOM 342 CB THR A 23 -4.665 -1.415 3.133 1.00 1.00 C ATOM 343 OG1 THR A 23 -4.123 -1.282 1.827 1.00 1.00 O ATOM 344 CG2 THR A 23 -3.628 -2.190 3.961 1.00 1.00 C ATOM 0 H THR A 23 -5.857 -2.880 0.991 1.00 1.00 H new ATOM 0 HA THR A 23 -6.237 -2.686 3.944 1.00 1.00 H new ATOM 0 HB THR A 23 -4.871 -0.462 3.620 1.00 1.00 H new ATOM 0 HG1 THR A 23 -3.575 -2.067 1.619 1.00 1.00 H new ATOM 0 HG21 THR A 23 -2.710 -1.607 4.032 1.00 1.00 H new ATOM 0 HG22 THR A 23 -4.022 -2.370 4.961 1.00 1.00 H new ATOM 0 HG23 THR A 23 -3.415 -3.143 3.477 1.00 1.00 H new ATOM 352 N ASN A 24 -7.578 -0.516 3.655 1.00 1.00 N ATOM 353 CA ASN A 24 -8.679 0.473 3.529 1.00 1.00 C ATOM 354 C ASN A 24 -8.201 1.831 4.077 1.00 1.00 C ATOM 355 O ASN A 24 -8.985 2.724 4.334 1.00 1.00 O ATOM 356 CB ASN A 24 -9.858 -0.087 4.319 1.00 1.00 C ATOM 357 CG ASN A 24 -11.181 0.610 3.964 1.00 1.00 C ATOM 358 OD1 ASN A 24 -11.417 1.758 4.286 1.00 1.00 O ATOM 359 ND2 ASN A 24 -12.080 -0.056 3.292 1.00 1.00 N ATOM 0 H ASN A 24 -7.189 -0.578 4.596 1.00 1.00 H new ATOM 0 HA ASN A 24 -8.980 0.636 2.494 1.00 1.00 H new ATOM 0 HB2 ASN A 24 -9.949 -1.155 4.124 1.00 1.00 H new ATOM 0 HB3 ASN A 24 -9.665 0.027 5.386 1.00 1.00 H new ATOM 0 HD21 ASN A 24 -12.965 0.388 3.045 1.00 1.00 H new ATOM 0 HD22 ASN A 24 -11.898 -1.020 3.014 1.00 1.00 H new ATOM 366 N ARG A 25 -6.907 1.931 4.231 1.00 1.00 N ATOM 367 CA ARG A 25 -6.276 3.185 4.755 1.00 1.00 C ATOM 368 C ARG A 25 -5.482 3.918 3.660 1.00 1.00 C ATOM 369 O ARG A 25 -4.272 4.047 3.708 1.00 1.00 O ATOM 370 CB ARG A 25 -5.349 2.811 5.961 1.00 1.00 C ATOM 371 CG ARG A 25 -4.264 1.754 5.589 1.00 1.00 C ATOM 372 CD ARG A 25 -4.477 0.453 6.382 1.00 1.00 C ATOM 373 NE ARG A 25 -5.773 -0.153 5.966 1.00 1.00 N ATOM 374 CZ ARG A 25 -6.726 -0.346 6.837 1.00 1.00 C ATOM 375 NH1 ARG A 25 -6.694 -1.419 7.579 1.00 1.00 N ATOM 376 NH2 ARG A 25 -7.677 0.538 6.936 1.00 1.00 N ATOM 0 H ARG A 25 -6.247 1.185 4.013 1.00 1.00 H new ATOM 0 HA ARG A 25 -7.058 3.868 5.087 1.00 1.00 H new ATOM 0 HB2 ARG A 25 -4.859 3.712 6.329 1.00 1.00 H new ATOM 0 HB3 ARG A 25 -5.961 2.425 6.776 1.00 1.00 H new ATOM 0 HG2 ARG A 25 -4.305 1.545 4.520 1.00 1.00 H new ATOM 0 HG3 ARG A 25 -3.272 2.155 5.798 1.00 1.00 H new ATOM 0 HD2 ARG A 25 -3.658 -0.242 6.196 1.00 1.00 H new ATOM 0 HD3 ARG A 25 -4.483 0.659 7.452 1.00 1.00 H new ATOM 0 HE ARG A 25 -5.917 -0.419 4.992 1.00 1.00 H new ATOM 0 HH11 ARG A 25 -5.933 -2.090 7.473 1.00 1.00 H new ATOM 0 HH12 ARG A 25 -7.430 -1.587 8.265 1.00 1.00 H new ATOM 0 HH21 ARG A 25 -7.669 1.365 6.339 1.00 1.00 H new ATOM 0 HH22 ARG A 25 -8.430 0.404 7.611 1.00 1.00 H new ATOM 390 N GLY A 26 -6.233 4.378 2.691 1.00 1.00 N ATOM 391 CA GLY A 26 -5.673 5.120 1.536 1.00 1.00 C ATOM 392 C GLY A 26 -6.289 6.512 1.383 1.00 1.00 C ATOM 393 O GLY A 26 -7.343 6.807 1.916 1.00 1.00 O ATOM 0 H GLY A 26 -7.246 4.262 2.659 1.00 1.00 H new ATOM 0 HA2 GLY A 26 -4.594 5.215 1.657 1.00 1.00 H new ATOM 0 HA3 GLY A 26 -5.843 4.548 0.624 1.00 1.00 H new ATOM 397 N LYS A 27 -5.575 7.317 0.640 1.00 1.00 N ATOM 398 CA LYS A 27 -5.983 8.729 0.356 1.00 1.00 C ATOM 399 C LYS A 27 -6.010 8.974 -1.162 1.00 1.00 C ATOM 400 O LYS A 27 -5.278 8.344 -1.903 1.00 1.00 O ATOM 401 CB LYS A 27 -4.971 9.733 0.967 1.00 1.00 C ATOM 402 CG LYS A 27 -4.754 9.606 2.508 1.00 1.00 C ATOM 403 CD LYS A 27 -4.075 8.276 2.966 1.00 1.00 C ATOM 404 CE LYS A 27 -2.848 7.905 2.097 1.00 1.00 C ATOM 405 NZ LYS A 27 -1.812 8.974 2.152 1.00 1.00 N ATOM 0 H LYS A 27 -4.695 7.045 0.203 1.00 1.00 H new ATOM 0 HA LYS A 27 -6.970 8.878 0.795 1.00 1.00 H new ATOM 0 HB2 LYS A 27 -4.010 9.603 0.469 1.00 1.00 H new ATOM 0 HB3 LYS A 27 -5.310 10.745 0.746 1.00 1.00 H new ATOM 0 HG2 LYS A 27 -4.144 10.444 2.845 1.00 1.00 H new ATOM 0 HG3 LYS A 27 -5.720 9.695 3.005 1.00 1.00 H new ATOM 0 HD2 LYS A 27 -3.764 8.371 4.006 1.00 1.00 H new ATOM 0 HD3 LYS A 27 -4.804 7.467 2.924 1.00 1.00 H new ATOM 0 HE2 LYS A 27 -2.423 6.963 2.445 1.00 1.00 H new ATOM 0 HE3 LYS A 27 -3.162 7.751 1.065 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 -1.318 9.026 1.238 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 -2.266 9.888 2.352 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 -1.128 8.756 2.904 1.00 1.00 H new ATOM 419 N CYS A 28 -6.854 9.890 -1.567 1.00 1.00 N ATOM 420 CA CYS A 28 -7.000 10.254 -3.005 1.00 1.00 C ATOM 421 C CYS A 28 -6.310 11.601 -3.266 1.00 1.00 C ATOM 422 O CYS A 28 -6.705 12.612 -2.714 1.00 1.00 O ATOM 423 CB CYS A 28 -8.471 10.335 -3.288 1.00 1.00 C ATOM 424 SG CYS A 28 -8.962 10.717 -4.985 1.00 1.00 S ATOM 0 H CYS A 28 -7.464 10.414 -0.940 1.00 1.00 H new ATOM 0 HA CYS A 28 -6.534 9.515 -3.657 1.00 1.00 H new ATOM 0 HB2 CYS A 28 -8.922 9.382 -3.012 1.00 1.00 H new ATOM 0 HB3 CYS A 28 -8.901 11.093 -2.633 1.00 1.00 H new ATOM 429 N MET A 29 -5.297 11.570 -4.097 1.00 1.00 N ATOM 430 CA MET A 29 -4.529 12.803 -4.445 1.00 1.00 C ATOM 431 C MET A 29 -4.346 12.864 -5.962 1.00 1.00 C ATOM 432 O MET A 29 -3.894 11.902 -6.552 1.00 1.00 O ATOM 433 CB MET A 29 -3.153 12.751 -3.749 1.00 1.00 C ATOM 434 CG MET A 29 -3.335 12.507 -2.240 1.00 1.00 C ATOM 435 SD MET A 29 -1.856 12.592 -1.198 1.00 1.00 S ATOM 436 CE MET A 29 -1.895 14.367 -0.844 1.00 1.00 C ATOM 0 H MET A 29 -4.964 10.723 -4.558 1.00 1.00 H new ATOM 0 HA MET A 29 -5.068 13.690 -4.112 1.00 1.00 H new ATOM 0 HB2 MET A 29 -2.546 11.957 -4.184 1.00 1.00 H new ATOM 0 HB3 MET A 29 -2.618 13.686 -3.913 1.00 1.00 H new ATOM 0 HG2 MET A 29 -4.054 13.236 -1.865 1.00 1.00 H new ATOM 0 HG3 MET A 29 -3.783 11.522 -2.110 1.00 1.00 H new ATOM 0 HE1 MET A 29 -1.052 14.629 -0.204 1.00 1.00 H new ATOM 0 HE2 MET A 29 -1.829 14.926 -1.778 1.00 1.00 H new ATOM 0 HE3 MET A 29 -2.827 14.616 -0.337 1.00 1.00 H new ATOM 446 N ASN A 30 -4.695 13.992 -6.532 1.00 1.00 N ATOM 447 CA ASN A 30 -4.586 14.239 -8.009 1.00 1.00 C ATOM 448 C ASN A 30 -4.983 12.971 -8.783 1.00 1.00 C ATOM 449 O ASN A 30 -4.220 12.380 -9.523 1.00 1.00 O ATOM 450 CB ASN A 30 -3.120 14.664 -8.304 1.00 1.00 C ATOM 451 CG ASN A 30 -2.985 15.210 -9.736 1.00 1.00 C ATOM 452 OD1 ASN A 30 -3.187 14.519 -10.715 1.00 1.00 O ATOM 453 ND2 ASN A 30 -2.643 16.459 -9.899 1.00 1.00 N ATOM 0 H ASN A 30 -5.067 14.786 -6.012 1.00 1.00 H new ATOM 0 HA ASN A 30 -5.263 15.030 -8.330 1.00 1.00 H new ATOM 0 HB2 ASN A 30 -2.807 15.425 -7.589 1.00 1.00 H new ATOM 0 HB3 ASN A 30 -2.456 13.810 -8.172 1.00 1.00 H new ATOM 0 HD21 ASN A 30 -2.548 16.843 -10.839 1.00 1.00 H new ATOM 0 HD22 ASN A 30 -2.470 17.051 -9.086 1.00 1.00 H new ATOM 460 N LYS A 31 -6.218 12.616 -8.545 1.00 1.00 N ATOM 461 CA LYS A 31 -6.876 11.434 -9.148 1.00 1.00 C ATOM 462 C LYS A 31 -6.015 10.152 -9.115 1.00 1.00 C ATOM 463 O LYS A 31 -6.032 9.356 -10.034 1.00 1.00 O ATOM 464 CB LYS A 31 -7.253 11.832 -10.583 1.00 1.00 C ATOM 465 CG LYS A 31 -8.708 11.446 -10.930 1.00 1.00 C ATOM 466 CD LYS A 31 -9.782 12.211 -10.087 1.00 1.00 C ATOM 467 CE LYS A 31 -9.730 13.740 -10.310 1.00 1.00 C ATOM 468 NZ LYS A 31 -8.564 14.345 -9.606 1.00 1.00 N ATOM 0 H LYS A 31 -6.828 13.137 -7.915 1.00 1.00 H new ATOM 0 HA LYS A 31 -7.755 11.170 -8.560 1.00 1.00 H new ATOM 0 HB2 LYS A 31 -7.125 12.907 -10.706 1.00 1.00 H new ATOM 0 HB3 LYS A 31 -6.573 11.348 -11.284 1.00 1.00 H new ATOM 0 HG2 LYS A 31 -8.883 11.641 -11.988 1.00 1.00 H new ATOM 0 HG3 LYS A 31 -8.836 10.374 -10.778 1.00 1.00 H new ATOM 0 HD2 LYS A 31 -10.774 11.842 -10.348 1.00 1.00 H new ATOM 0 HD3 LYS A 31 -9.630 11.996 -9.029 1.00 1.00 H new ATOM 0 HE2 LYS A 31 -9.665 13.953 -11.377 1.00 1.00 H new ATOM 0 HE3 LYS A 31 -10.653 14.195 -9.950 1.00 1.00 H new ATOM 0 HZ1 LYS A 31 -8.847 15.251 -9.181 1.00 1.00 H new ATOM 0 HZ2 LYS A 31 -8.237 13.700 -8.859 1.00 1.00 H new ATOM 0 HZ3 LYS A 31 -7.794 14.507 -10.286 1.00 1.00 H new ATOM 482 N LYS A 32 -5.287 10.007 -8.034 1.00 1.00 N ATOM 483 CA LYS A 32 -4.400 8.816 -7.837 1.00 1.00 C ATOM 484 C LYS A 32 -4.633 8.323 -6.417 1.00 1.00 C ATOM 485 O LYS A 32 -5.077 9.084 -5.581 1.00 1.00 O ATOM 486 CB LYS A 32 -2.916 9.198 -8.008 1.00 1.00 C ATOM 487 CG LYS A 32 -2.619 9.499 -9.493 1.00 1.00 C ATOM 488 CD LYS A 32 -1.166 10.009 -9.704 1.00 1.00 C ATOM 489 CE LYS A 32 -0.106 8.929 -9.366 1.00 1.00 C ATOM 490 NZ LYS A 32 0.006 8.717 -7.893 1.00 1.00 N ATOM 0 H LYS A 32 -5.270 10.677 -7.265 1.00 1.00 H new ATOM 0 HA LYS A 32 -4.632 8.048 -8.575 1.00 1.00 H new ATOM 0 HB2 LYS A 32 -2.683 10.070 -7.397 1.00 1.00 H new ATOM 0 HB3 LYS A 32 -2.280 8.385 -7.658 1.00 1.00 H new ATOM 0 HG2 LYS A 32 -2.776 8.597 -10.084 1.00 1.00 H new ATOM 0 HG3 LYS A 32 -3.323 10.247 -9.859 1.00 1.00 H new ATOM 0 HD2 LYS A 32 -1.041 10.325 -10.740 1.00 1.00 H new ATOM 0 HD3 LYS A 32 -0.998 10.887 -9.080 1.00 1.00 H new ATOM 0 HE2 LYS A 32 -0.374 7.990 -9.851 1.00 1.00 H new ATOM 0 HE3 LYS A 32 0.862 9.230 -9.766 1.00 1.00 H new ATOM 0 HZ1 LYS A 32 1.009 8.661 -7.626 1.00 1.00 H new ATOM 0 HZ2 LYS A 32 -0.442 9.511 -7.393 1.00 1.00 H new ATOM 0 HZ3 LYS A 32 -0.472 7.831 -7.633 1.00 1.00 H new ATOM 504 N CYS A 33 -4.325 7.077 -6.166 1.00 1.00 N ATOM 505 CA CYS A 33 -4.524 6.523 -4.808 1.00 1.00 C ATOM 506 C CYS A 33 -3.187 6.184 -4.151 1.00 1.00 C ATOM 507 O CYS A 33 -2.279 5.673 -4.780 1.00 1.00 O ATOM 508 CB CYS A 33 -5.417 5.282 -4.935 1.00 1.00 C ATOM 509 SG CYS A 33 -5.802 4.344 -3.436 1.00 1.00 S ATOM 0 H CYS A 33 -3.944 6.423 -6.850 1.00 1.00 H new ATOM 0 HA CYS A 33 -5.005 7.261 -4.167 1.00 1.00 H new ATOM 0 HB2 CYS A 33 -6.360 5.596 -5.382 1.00 1.00 H new ATOM 0 HB3 CYS A 33 -4.941 4.601 -5.640 1.00 1.00 H new ATOM 514 N ARG A 34 -3.135 6.501 -2.884 1.00 1.00 N ATOM 515 CA ARG A 34 -1.929 6.257 -2.046 1.00 1.00 C ATOM 516 C ARG A 34 -2.452 5.362 -0.916 1.00 1.00 C ATOM 517 O ARG A 34 -3.498 5.647 -0.373 1.00 1.00 O ATOM 518 CB ARG A 34 -1.423 7.625 -1.513 1.00 1.00 C ATOM 519 CG ARG A 34 0.047 7.605 -0.999 1.00 1.00 C ATOM 520 CD ARG A 34 0.320 6.455 -0.021 1.00 1.00 C ATOM 521 NE ARG A 34 1.727 6.569 0.454 1.00 1.00 N ATOM 522 CZ ARG A 34 1.982 6.622 1.733 1.00 1.00 C ATOM 523 NH1 ARG A 34 2.179 5.504 2.374 1.00 1.00 N ATOM 524 NH2 ARG A 34 2.029 7.787 2.318 1.00 1.00 N ATOM 0 H ARG A 34 -3.909 6.935 -2.380 1.00 1.00 H new ATOM 0 HA ARG A 34 -1.094 5.791 -2.569 1.00 1.00 H new ATOM 0 HB2 ARG A 34 -1.508 8.366 -2.308 1.00 1.00 H new ATOM 0 HB3 ARG A 34 -2.075 7.950 -0.703 1.00 1.00 H new ATOM 0 HG2 ARG A 34 0.723 7.521 -1.850 1.00 1.00 H new ATOM 0 HG3 ARG A 34 0.268 8.553 -0.509 1.00 1.00 H new ATOM 0 HD2 ARG A 34 -0.370 6.501 0.821 1.00 1.00 H new ATOM 0 HD3 ARG A 34 0.161 5.494 -0.511 1.00 1.00 H new ATOM 0 HE ARG A 34 2.491 6.606 -0.220 1.00 1.00 H new ATOM 0 HH11 ARG A 34 2.132 4.615 1.876 1.00 1.00 H new ATOM 0 HH12 ARG A 34 2.380 5.518 3.374 1.00 1.00 H new ATOM 0 HH21 ARG A 34 1.868 8.636 1.777 1.00 1.00 H new ATOM 0 HH22 ARG A 34 2.227 7.849 3.317 1.00 1.00 H new ATOM 538 N CYS A 35 -1.741 4.316 -0.587 1.00 1.00 N ATOM 539 CA CYS A 35 -2.183 3.400 0.499 1.00 1.00 C ATOM 540 C CYS A 35 -1.105 3.324 1.587 1.00 1.00 C ATOM 541 O CYS A 35 0.038 3.662 1.348 1.00 1.00 O ATOM 542 CB CYS A 35 -2.433 2.061 -0.164 1.00 1.00 C ATOM 543 SG CYS A 35 -3.558 2.089 -1.580 1.00 1.00 S ATOM 0 H CYS A 35 -0.861 4.056 -1.032 1.00 1.00 H new ATOM 0 HA CYS A 35 -3.090 3.745 0.996 1.00 1.00 H new ATOM 0 HB2 CYS A 35 -1.476 1.653 -0.491 1.00 1.00 H new ATOM 0 HB3 CYS A 35 -2.834 1.375 0.582 1.00 1.00 H new ATOM 548 N TYR A 36 -1.506 2.884 2.753 1.00 1.00 N ATOM 549 CA TYR A 36 -0.591 2.747 3.910 1.00 1.00 C ATOM 550 C TYR A 36 -0.521 1.275 4.334 1.00 1.00 C ATOM 551 O TYR A 36 -1.390 0.500 3.990 1.00 1.00 O ATOM 552 CB TYR A 36 -1.152 3.607 5.024 1.00 1.00 C ATOM 553 CG TYR A 36 -0.588 5.036 4.996 1.00 1.00 C ATOM 554 CD1 TYR A 36 0.764 5.263 5.164 1.00 1.00 C ATOM 555 CD2 TYR A 36 -1.428 6.117 4.809 1.00 1.00 C ATOM 556 CE1 TYR A 36 1.266 6.546 5.143 1.00 1.00 C ATOM 557 CE2 TYR A 36 -0.923 7.399 4.788 1.00 1.00 C ATOM 558 CZ TYR A 36 0.425 7.623 4.955 1.00 1.00 C ATOM 559 OH TYR A 36 0.926 8.909 4.930 1.00 1.00 O ATOM 0 H TYR A 36 -2.467 2.606 2.949 1.00 1.00 H new ATOM 0 HA TYR A 36 0.421 3.069 3.662 1.00 1.00 H new ATOM 0 HB2 TYR A 36 -2.238 3.645 4.939 1.00 1.00 H new ATOM 0 HB3 TYR A 36 -0.924 3.147 5.985 1.00 1.00 H new ATOM 0 HD1 TYR A 36 1.433 4.428 5.313 1.00 1.00 H new ATOM 0 HD2 TYR A 36 -2.488 5.956 4.678 1.00 1.00 H new ATOM 0 HE1 TYR A 36 2.325 6.710 5.275 1.00 1.00 H new ATOM 0 HE2 TYR A 36 -1.590 8.235 4.639 1.00 1.00 H new ATOM 0 HH TYR A 36 0.193 9.543 4.787 1.00 1.00 H new ATOM 569 N SER A 37 0.524 0.978 5.071 1.00 1.00 N ATOM 570 CA SER A 37 0.828 -0.389 5.619 1.00 1.00 C ATOM 571 C SER A 37 -0.293 -1.451 5.509 1.00 1.00 C ATOM 572 O SER A 37 -0.057 -2.417 4.803 1.00 1.00 O ATOM 573 CB SER A 37 1.246 -0.208 7.103 1.00 1.00 C ATOM 574 OG SER A 37 0.168 0.476 7.730 1.00 1.00 O ATOM 575 OXT SER A 37 -1.323 -1.244 6.133 1.00 1.00 O ATOM 0 H SER A 37 1.223 1.674 5.331 1.00 1.00 H new ATOM 0 HA SER A 37 1.620 -0.798 4.992 1.00 1.00 H new ATOM 0 HB2 SER A 37 1.426 -1.172 7.579 1.00 1.00 H new ATOM 0 HB3 SER A 37 2.170 0.364 7.182 1.00 1.00 H new ATOM 0 HG SER A 37 -0.682 0.133 7.384 1.00 1.00 H new TER 581 SER A 37