USER MOD reduce.3.24.130724 H: found=0, std=0, add=274, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 274 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 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 36 TYR OH : rot 165:sc= 0 USER MOD Single : A 1 PCA N :NH3+ 180:sc= -1.22 (180deg=-1.22) USER MOD Single : A 3 THR OG1 : rot -63:sc= 1.11 USER MOD Single : A 4 ASN : amide:sc= -0.308 X(o=-0.31,f=-0.31) USER MOD Single : A 6 SER OG : rot 31:sc= 0.486 USER MOD Single : A 8 SER OG : rot -51:sc= 0.64 USER MOD Single : A 10 SER OG : rot 180:sc= 0.203 USER MOD Single : A 11 SER OG : rot 180:sc= -0.111 USER MOD Single : A 12 GLN :FLIP amide:sc= -3.35 F(o=-3.8,f=-3.3) USER MOD Single : A 18 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.0996) USER MOD Single : A 19 LYS NZ :NH3+ -103:sc= -1.77 (180deg=-4.58!) USER MOD Single : A 23 THR OG1 : rot 90:sc= 1.6 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 MET CE :methyl 152:sc= -0.466 (180deg=-2.32!) USER MOD Single : A 30 ASN : amide:sc= -3.31 K(o=-3.3,f=-5.3!) USER MOD Single : A 31 SER OG : rot 180:sc= -0.186 USER MOD Single : A 32 LYS NZ :NH3+ -158:sc= 0.569 (180deg=0.326) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 1.135 -0.418 0.306 1.00 1.00 N HETATM 2 CA PCA A 1 1.655 -0.577 -1.047 1.00 1.00 C HETATM 3 CB PCA A 1 1.801 0.897 -1.472 1.00 1.00 C HETATM 4 CG PCA A 1 0.537 1.494 -0.807 1.00 1.00 C HETATM 5 CD PCA A 1 0.509 0.697 0.494 1.00 1.00 C HETATM 6 OE PCA A 1 -0.007 1.068 1.524 1.00 1.00 O HETATM 7 C PCA A 1 2.900 -1.438 -0.934 1.00 1.00 C HETATM 8 O PCA A 1 2.858 -2.595 -0.570 1.00 1.00 O HETATM 0 H2 PCA A 1 0.276 0.168 0.281 1.00 1.00 H new HETATM 0 HA PCA A 1 1.072 -1.098 -1.806 1.00 1.00 H new HETATM 0 HB2 PCA A 1 2.721 1.349 -1.100 1.00 1.00 H new HETATM 0 HB3 PCA A 1 1.800 1.021 -2.555 1.00 1.00 H new HETATM 0 HG2 PCA A 1 0.626 2.567 -0.635 1.00 1.00 H new HETATM 0 HG3 PCA A 1 -0.360 1.341 -1.407 1.00 1.00 H new ATOM 15 N PHE A 2 3.964 -0.803 -1.269 1.00 1.00 N ATOM 16 CA PHE A 2 5.323 -1.335 -1.274 1.00 1.00 C ATOM 17 C PHE A 2 6.207 -0.533 -0.299 1.00 1.00 C ATOM 18 O PHE A 2 5.838 0.542 0.105 1.00 1.00 O ATOM 19 CB PHE A 2 5.723 -1.183 -2.682 1.00 1.00 C ATOM 20 CG PHE A 2 5.108 -2.261 -3.594 1.00 1.00 C ATOM 21 CD1 PHE A 2 5.454 -3.594 -3.473 1.00 1.00 C ATOM 22 CD2 PHE A 2 4.186 -1.895 -4.561 1.00 1.00 C ATOM 23 CE1 PHE A 2 4.889 -4.540 -4.304 1.00 1.00 C ATOM 24 CE2 PHE A 2 3.620 -2.841 -5.388 1.00 1.00 C ATOM 25 CZ PHE A 2 3.972 -4.165 -5.259 1.00 1.00 C ATOM 0 H PHE A 2 3.931 0.171 -1.571 1.00 1.00 H new ATOM 0 HA PHE A 2 5.413 -2.368 -0.939 1.00 1.00 H new ATOM 0 HB2 PHE A 2 5.421 -0.197 -3.037 1.00 1.00 H new ATOM 0 HB3 PHE A 2 6.810 -1.229 -2.754 1.00 1.00 H new ATOM 0 HD1 PHE A 2 6.171 -3.897 -2.724 1.00 1.00 H new ATOM 0 HD2 PHE A 2 3.908 -0.857 -4.668 1.00 1.00 H new ATOM 0 HE1 PHE A 2 5.168 -5.579 -4.204 1.00 1.00 H new ATOM 0 HE2 PHE A 2 2.901 -2.543 -6.137 1.00 1.00 H new ATOM 0 HZ PHE A 2 3.530 -4.908 -5.906 1.00 1.00 H new ATOM 35 N THR A 3 7.345 -1.087 0.032 1.00 1.00 N ATOM 36 CA THR A 3 8.294 -0.394 0.967 1.00 1.00 C ATOM 37 C THR A 3 9.678 -0.430 0.320 1.00 1.00 C ATOM 38 O THR A 3 9.848 -0.972 -0.749 1.00 1.00 O ATOM 39 CB THR A 3 8.375 -1.104 2.347 1.00 1.00 C ATOM 40 OG1 THR A 3 9.052 -2.332 2.118 1.00 1.00 O ATOM 41 CG2 THR A 3 6.966 -1.483 2.859 1.00 1.00 C ATOM 0 H THR A 3 7.663 -1.995 -0.305 1.00 1.00 H new ATOM 0 HA THR A 3 7.942 0.623 1.138 1.00 1.00 H new ATOM 0 HB THR A 3 8.864 -0.449 3.068 1.00 1.00 H new ATOM 0 HG1 THR A 3 8.525 -2.887 1.506 1.00 1.00 H new ATOM 0 HG21 THR A 3 7.051 -1.978 3.826 1.00 1.00 H new ATOM 0 HG22 THR A 3 6.363 -0.581 2.965 1.00 1.00 H new ATOM 0 HG23 THR A 3 6.489 -2.157 2.147 1.00 1.00 H new ATOM 49 N ASN A 4 10.622 0.144 1.007 1.00 1.00 N ATOM 50 CA ASN A 4 12.022 0.180 0.493 1.00 1.00 C ATOM 51 C ASN A 4 12.999 -0.361 1.533 1.00 1.00 C ATOM 52 O ASN A 4 14.161 0.000 1.532 1.00 1.00 O ATOM 53 CB ASN A 4 12.318 1.634 0.150 1.00 1.00 C ATOM 54 CG ASN A 4 13.617 1.760 -0.650 1.00 1.00 C ATOM 55 OD1 ASN A 4 13.741 1.241 -1.742 1.00 1.00 O ATOM 56 ND2 ASN A 4 14.611 2.440 -0.145 1.00 1.00 N ATOM 0 H ASN A 4 10.485 0.595 1.912 1.00 1.00 H new ATOM 0 HA ASN A 4 12.136 -0.453 -0.387 1.00 1.00 H new ATOM 0 HB2 ASN A 4 11.491 2.050 -0.426 1.00 1.00 H new ATOM 0 HB3 ASN A 4 12.394 2.219 1.067 1.00 1.00 H new ATOM 0 HD21 ASN A 4 15.483 2.532 -0.666 1.00 1.00 H new ATOM 0 HD22 ASN A 4 14.516 2.879 0.771 1.00 1.00 H new ATOM 63 N VAL A 5 12.518 -1.223 2.395 1.00 1.00 N ATOM 64 CA VAL A 5 13.393 -1.805 3.434 1.00 1.00 C ATOM 65 C VAL A 5 13.363 -3.321 3.349 1.00 1.00 C ATOM 66 O VAL A 5 12.370 -3.898 2.951 1.00 1.00 O ATOM 67 CB VAL A 5 12.896 -1.345 4.792 1.00 1.00 C ATOM 68 CG1 VAL A 5 13.149 0.161 4.974 1.00 1.00 C ATOM 69 CG2 VAL A 5 11.391 -1.638 4.987 1.00 1.00 C ATOM 0 H VAL A 5 11.550 -1.544 2.416 1.00 1.00 H new ATOM 0 HA VAL A 5 14.421 -1.475 3.285 1.00 1.00 H new ATOM 0 HB VAL A 5 13.452 -1.907 5.543 1.00 1.00 H new ATOM 0 HG11 VAL A 5 12.787 0.475 5.953 1.00 1.00 H new ATOM 0 HG12 VAL A 5 14.218 0.362 4.901 1.00 1.00 H new ATOM 0 HG13 VAL A 5 12.622 0.715 4.197 1.00 1.00 H new ATOM 0 HG21 VAL A 5 11.078 -1.292 5.972 1.00 1.00 H new ATOM 0 HG22 VAL A 5 10.817 -1.118 4.220 1.00 1.00 H new ATOM 0 HG23 VAL A 5 11.216 -2.711 4.906 1.00 1.00 H new ATOM 79 N SER A 6 14.464 -3.913 3.732 1.00 1.00 N ATOM 80 CA SER A 6 14.562 -5.401 3.697 1.00 1.00 C ATOM 81 C SER A 6 13.681 -5.979 4.814 1.00 1.00 C ATOM 82 O SER A 6 13.414 -5.291 5.783 1.00 1.00 O ATOM 83 CB SER A 6 16.029 -5.807 3.907 1.00 1.00 C ATOM 84 OG SER A 6 16.022 -7.224 3.788 1.00 1.00 O ATOM 0 H SER A 6 15.298 -3.431 4.067 1.00 1.00 H new ATOM 0 HA SER A 6 14.221 -5.787 2.737 1.00 1.00 H new ATOM 0 HB2 SER A 6 16.679 -5.348 3.162 1.00 1.00 H new ATOM 0 HB3 SER A 6 16.393 -5.492 4.885 1.00 1.00 H new ATOM 0 HG SER A 6 15.312 -7.497 3.170 1.00 1.00 H new ATOM 90 N CYS A 7 13.255 -7.209 4.660 1.00 1.00 N ATOM 91 CA CYS A 7 12.397 -7.832 5.719 1.00 1.00 C ATOM 92 C CYS A 7 12.941 -9.173 6.186 1.00 1.00 C ATOM 93 O CYS A 7 13.689 -9.832 5.489 1.00 1.00 O ATOM 94 CB CYS A 7 10.975 -8.051 5.198 1.00 1.00 C ATOM 95 SG CYS A 7 10.725 -9.019 3.692 1.00 1.00 S ATOM 0 H CYS A 7 13.460 -7.804 3.857 1.00 1.00 H new ATOM 0 HA CYS A 7 12.396 -7.139 6.560 1.00 1.00 H new ATOM 0 HB2 CYS A 7 10.404 -8.530 5.994 1.00 1.00 H new ATOM 0 HB3 CYS A 7 10.531 -7.069 5.034 1.00 1.00 H new ATOM 100 N SER A 8 12.520 -9.512 7.376 1.00 1.00 N ATOM 101 CA SER A 8 12.929 -10.793 8.017 1.00 1.00 C ATOM 102 C SER A 8 11.628 -11.520 8.404 1.00 1.00 C ATOM 103 O SER A 8 11.593 -12.223 9.394 1.00 1.00 O ATOM 104 CB SER A 8 13.796 -10.454 9.251 1.00 1.00 C ATOM 105 OG SER A 8 14.248 -11.706 9.754 1.00 1.00 O ATOM 0 H SER A 8 11.895 -8.939 7.943 1.00 1.00 H new ATOM 0 HA SER A 8 13.519 -11.434 7.363 1.00 1.00 H new ATOM 0 HB2 SER A 8 14.636 -9.815 8.977 1.00 1.00 H new ATOM 0 HB3 SER A 8 13.217 -9.916 10.001 1.00 1.00 H new ATOM 0 HG SER A 8 13.483 -12.307 9.870 1.00 1.00 H new ATOM 111 N ALA A 9 10.624 -11.298 7.576 1.00 1.00 N ATOM 112 CA ALA A 9 9.229 -11.869 7.687 1.00 1.00 C ATOM 113 C ALA A 9 8.201 -10.734 7.769 1.00 1.00 C ATOM 114 O ALA A 9 8.551 -9.574 7.858 1.00 1.00 O ATOM 115 CB ALA A 9 9.032 -12.751 8.955 1.00 1.00 C ATOM 0 H ALA A 9 10.728 -10.693 6.761 1.00 1.00 H new ATOM 0 HA ALA A 9 9.088 -12.485 6.799 1.00 1.00 H new ATOM 0 HB1 ALA A 9 8.011 -13.132 8.978 1.00 1.00 H new ATOM 0 HB2 ALA A 9 9.731 -13.587 8.929 1.00 1.00 H new ATOM 0 HB3 ALA A 9 9.216 -12.152 9.847 1.00 1.00 H new ATOM 121 N SER A 10 6.951 -11.118 7.739 1.00 1.00 N ATOM 122 CA SER A 10 5.827 -10.130 7.806 1.00 1.00 C ATOM 123 C SER A 10 5.732 -9.496 9.203 1.00 1.00 C ATOM 124 O SER A 10 5.168 -8.431 9.359 1.00 1.00 O ATOM 125 CB SER A 10 4.512 -10.854 7.476 1.00 1.00 C ATOM 126 OG SER A 10 4.689 -11.355 6.157 1.00 1.00 O ATOM 0 H SER A 10 6.654 -12.091 7.670 1.00 1.00 H new ATOM 0 HA SER A 10 6.012 -9.333 7.086 1.00 1.00 H new ATOM 0 HB2 SER A 10 4.318 -11.661 8.182 1.00 1.00 H new ATOM 0 HB3 SER A 10 3.662 -10.173 7.529 1.00 1.00 H new ATOM 0 HG SER A 10 3.881 -11.835 5.878 1.00 1.00 H new ATOM 132 N SER A 11 6.280 -10.173 10.182 1.00 1.00 N ATOM 133 CA SER A 11 6.261 -9.680 11.571 1.00 1.00 C ATOM 134 C SER A 11 6.897 -8.297 11.699 1.00 1.00 C ATOM 135 O SER A 11 6.252 -7.351 12.111 1.00 1.00 O ATOM 136 CB SER A 11 6.979 -10.750 12.394 1.00 1.00 C ATOM 137 OG SER A 11 8.258 -10.918 11.795 1.00 1.00 O ATOM 0 H SER A 11 6.750 -11.070 10.060 1.00 1.00 H new ATOM 0 HA SER A 11 5.243 -9.534 11.934 1.00 1.00 H new ATOM 0 HB2 SER A 11 7.074 -10.442 13.435 1.00 1.00 H new ATOM 0 HB3 SER A 11 6.420 -11.686 12.388 1.00 1.00 H new ATOM 0 HG SER A 11 8.764 -11.597 12.289 1.00 1.00 H new ATOM 143 N GLN A 12 8.147 -8.229 11.336 1.00 1.00 N ATOM 144 CA GLN A 12 8.913 -6.952 11.396 1.00 1.00 C ATOM 145 C GLN A 12 8.437 -5.964 10.313 1.00 1.00 C ATOM 146 O GLN A 12 8.974 -4.880 10.195 1.00 1.00 O ATOM 147 CB GLN A 12 10.387 -7.326 11.229 1.00 1.00 C ATOM 148 CG GLN A 12 10.581 -8.042 9.882 1.00 1.00 C ATOM 149 CD GLN A 12 10.793 -7.014 8.762 1.00 1.00 C ATOM 150 OE1 GLN A 12 9.901 -6.912 7.816 1.00 1.00 O flip ATOM 151 NE2 GLN A 12 11.771 -6.293 8.739 1.00 1.00 N flip ATOM 0 H GLN A 12 8.683 -9.025 10.992 1.00 1.00 H new ATOM 0 HA GLN A 12 8.756 -6.439 12.345 1.00 1.00 H new ATOM 0 HB2 GLN A 12 11.008 -6.431 11.271 1.00 1.00 H new ATOM 0 HB3 GLN A 12 10.705 -7.973 12.047 1.00 1.00 H new ATOM 0 HG2 GLN A 12 11.439 -8.712 9.938 1.00 1.00 H new ATOM 0 HG3 GLN A 12 9.710 -8.658 9.660 1.00 1.00 H new ATOM 0 HE21 GLN A 12 12.475 -6.364 9.474 1.00 1.00 H new ATOM 0 HE22 GLN A 12 11.888 -5.616 7.985 1.00 1.00 H new ATOM 160 N CYS A 13 7.442 -6.371 9.560 1.00 1.00 N ATOM 161 CA CYS A 13 6.879 -5.516 8.472 1.00 1.00 C ATOM 162 C CYS A 13 5.657 -4.789 8.979 1.00 1.00 C ATOM 163 O CYS A 13 5.415 -3.682 8.558 1.00 1.00 O ATOM 164 CB CYS A 13 6.493 -6.392 7.310 1.00 1.00 C ATOM 165 SG CYS A 13 5.906 -5.587 5.802 1.00 1.00 S ATOM 0 H CYS A 13 6.989 -7.280 9.658 1.00 1.00 H new ATOM 0 HA CYS A 13 7.625 -4.787 8.155 1.00 1.00 H new ATOM 0 HB2 CYS A 13 7.358 -7.001 7.049 1.00 1.00 H new ATOM 0 HB3 CYS A 13 5.714 -7.074 7.650 1.00 1.00 H new ATOM 170 N TRP A 14 4.914 -5.418 9.848 1.00 1.00 N ATOM 171 CA TRP A 14 3.700 -4.777 10.403 1.00 1.00 C ATOM 172 C TRP A 14 4.013 -3.314 10.864 1.00 1.00 C ATOM 173 O TRP A 14 3.348 -2.398 10.412 1.00 1.00 O ATOM 174 CB TRP A 14 3.199 -5.619 11.586 1.00 1.00 C ATOM 175 CG TRP A 14 2.897 -7.096 11.274 1.00 1.00 C ATOM 176 CD1 TRP A 14 2.353 -7.592 10.129 1.00 1.00 C ATOM 177 CD2 TRP A 14 3.116 -8.124 12.127 1.00 1.00 C ATOM 178 NE1 TRP A 14 2.276 -8.886 10.358 1.00 1.00 N ATOM 179 CE2 TRP A 14 2.709 -9.313 11.531 1.00 1.00 C ATOM 180 CE3 TRP A 14 3.649 -8.149 13.418 1.00 1.00 C ATOM 181 CZ2 TRP A 14 2.829 -10.523 12.211 1.00 1.00 C ATOM 182 CZ3 TRP A 14 3.769 -9.355 14.102 1.00 1.00 C ATOM 183 CH2 TRP A 14 3.359 -10.544 13.500 1.00 1.00 C ATOM 0 H TRP A 14 5.102 -6.358 10.197 1.00 1.00 H new ATOM 0 HA TRP A 14 2.928 -4.725 9.635 1.00 1.00 H new ATOM 0 HB2 TRP A 14 3.946 -5.580 12.378 1.00 1.00 H new ATOM 0 HB3 TRP A 14 2.293 -5.157 11.979 1.00 1.00 H new ATOM 0 HD1 TRP A 14 2.055 -7.052 9.243 1.00 1.00 H new ATOM 0 HE1 TRP A 14 1.899 -9.529 9.662 1.00 1.00 H new ATOM 0 HE3 TRP A 14 3.969 -7.230 13.887 1.00 1.00 H new ATOM 0 HZ2 TRP A 14 2.512 -11.442 11.741 1.00 1.00 H new ATOM 0 HZ3 TRP A 14 4.180 -9.370 15.101 1.00 1.00 H new ATOM 0 HH2 TRP A 14 3.452 -11.480 14.032 1.00 1.00 H new ATOM 194 N PRO A 15 4.998 -3.113 11.725 1.00 1.00 N ATOM 195 CA PRO A 15 5.431 -1.755 12.178 1.00 1.00 C ATOM 196 C PRO A 15 5.944 -0.870 11.029 1.00 1.00 C ATOM 197 O PRO A 15 5.802 0.326 11.076 1.00 1.00 O ATOM 198 CB PRO A 15 6.502 -2.027 13.234 1.00 1.00 C ATOM 199 CG PRO A 15 7.108 -3.357 12.742 1.00 1.00 C ATOM 200 CD PRO A 15 5.851 -4.154 12.382 1.00 1.00 C ATOM 0 HA PRO A 15 4.596 -1.182 12.581 1.00 1.00 H new ATOM 0 HB2 PRO A 15 7.245 -1.231 13.276 1.00 1.00 H new ATOM 0 HB3 PRO A 15 6.076 -2.118 14.233 1.00 1.00 H new ATOM 0 HG2 PRO A 15 7.763 -3.215 11.883 1.00 1.00 H new ATOM 0 HG3 PRO A 15 7.698 -3.849 13.515 1.00 1.00 H new ATOM 0 HD2 PRO A 15 6.072 -4.983 11.710 1.00 1.00 H new ATOM 0 HD3 PRO A 15 5.370 -4.578 13.264 1.00 1.00 H new ATOM 208 N VAL A 16 6.532 -1.494 10.035 1.00 1.00 N ATOM 209 CA VAL A 16 7.073 -0.719 8.863 1.00 1.00 C ATOM 210 C VAL A 16 5.890 -0.167 8.052 1.00 1.00 C ATOM 211 O VAL A 16 5.863 0.969 7.651 1.00 1.00 O ATOM 212 CB VAL A 16 7.949 -1.678 8.018 1.00 1.00 C ATOM 213 CG1 VAL A 16 8.384 -1.009 6.701 1.00 1.00 C ATOM 214 CG2 VAL A 16 9.215 -2.036 8.824 1.00 1.00 C ATOM 0 H VAL A 16 6.662 -2.504 9.981 1.00 1.00 H new ATOM 0 HA VAL A 16 7.686 0.123 9.183 1.00 1.00 H new ATOM 0 HB VAL A 16 7.365 -2.569 7.787 1.00 1.00 H new ATOM 0 HG11 VAL A 16 8.998 -1.702 6.126 1.00 1.00 H new ATOM 0 HG12 VAL A 16 7.501 -0.739 6.121 1.00 1.00 H new ATOM 0 HG13 VAL A 16 8.961 -0.111 6.922 1.00 1.00 H new ATOM 0 HG21 VAL A 16 9.840 -2.711 8.239 1.00 1.00 H new ATOM 0 HG22 VAL A 16 9.773 -1.127 9.047 1.00 1.00 H new ATOM 0 HG23 VAL A 16 8.927 -2.523 9.756 1.00 1.00 H new ATOM 224 N CYS A 17 4.940 -1.025 7.835 1.00 1.00 N ATOM 225 CA CYS A 17 3.703 -0.673 7.073 1.00 1.00 C ATOM 226 C CYS A 17 3.014 0.413 7.868 1.00 1.00 C ATOM 227 O CYS A 17 2.505 1.371 7.327 1.00 1.00 O ATOM 228 CB CYS A 17 2.855 -1.930 6.986 1.00 1.00 C ATOM 229 SG CYS A 17 1.249 -1.967 6.150 1.00 1.00 S ATOM 0 H CYS A 17 4.966 -1.990 8.163 1.00 1.00 H new ATOM 0 HA CYS A 17 3.896 -0.316 6.061 1.00 1.00 H new ATOM 0 HB2 CYS A 17 3.473 -2.690 6.507 1.00 1.00 H new ATOM 0 HB3 CYS A 17 2.681 -2.260 8.010 1.00 1.00 H new ATOM 234 N LYS A 18 3.024 0.204 9.155 1.00 1.00 N ATOM 235 CA LYS A 18 2.403 1.172 10.085 1.00 1.00 C ATOM 236 C LYS A 18 3.033 2.565 10.010 1.00 1.00 C ATOM 237 O LYS A 18 2.324 3.546 9.925 1.00 1.00 O ATOM 238 CB LYS A 18 2.520 0.598 11.493 1.00 1.00 C ATOM 239 CG LYS A 18 1.719 1.431 12.500 1.00 1.00 C ATOM 240 CD LYS A 18 0.226 1.309 12.141 1.00 1.00 C ATOM 241 CE LYS A 18 -0.607 1.872 13.262 1.00 1.00 C ATOM 242 NZ LYS A 18 -0.351 3.331 13.436 1.00 1.00 N ATOM 0 H LYS A 18 3.444 -0.611 9.603 1.00 1.00 H new ATOM 0 HA LYS A 18 1.359 1.311 9.803 1.00 1.00 H new ATOM 0 HB2 LYS A 18 2.160 -0.431 11.500 1.00 1.00 H new ATOM 0 HB3 LYS A 18 3.568 0.571 11.792 1.00 1.00 H new ATOM 0 HG2 LYS A 18 1.897 1.076 13.515 1.00 1.00 H new ATOM 0 HG3 LYS A 18 2.034 2.474 12.468 1.00 1.00 H new ATOM 0 HD2 LYS A 18 0.019 1.845 11.215 1.00 1.00 H new ATOM 0 HD3 LYS A 18 -0.034 0.264 11.970 1.00 1.00 H new ATOM 0 HE2 LYS A 18 -1.664 1.707 13.053 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -0.379 1.346 14.189 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -1.062 3.734 14.079 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 0.598 3.471 13.837 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 -0.411 3.806 12.513 1.00 1.00 H new ATOM 256 N LYS A 19 4.338 2.628 10.043 1.00 1.00 N ATOM 257 CA LYS A 19 4.993 3.971 9.977 1.00 1.00 C ATOM 258 C LYS A 19 4.835 4.588 8.574 1.00 1.00 C ATOM 259 O LYS A 19 4.658 5.784 8.451 1.00 1.00 O ATOM 260 CB LYS A 19 6.503 3.824 10.359 1.00 1.00 C ATOM 261 CG LYS A 19 7.268 2.899 9.412 1.00 1.00 C ATOM 262 CD LYS A 19 8.747 2.681 9.838 1.00 1.00 C ATOM 263 CE LYS A 19 9.583 3.982 9.768 1.00 1.00 C ATOM 264 NZ LYS A 19 9.240 4.905 10.887 1.00 1.00 N ATOM 0 H LYS A 19 4.968 1.829 10.111 1.00 1.00 H new ATOM 0 HA LYS A 19 4.510 4.644 10.685 1.00 1.00 H new ATOM 0 HB2 LYS A 19 6.971 4.808 10.355 1.00 1.00 H new ATOM 0 HB3 LYS A 19 6.580 3.439 11.376 1.00 1.00 H new ATOM 0 HG2 LYS A 19 6.762 1.934 9.368 1.00 1.00 H new ATOM 0 HG3 LYS A 19 7.244 3.318 8.406 1.00 1.00 H new ATOM 0 HD2 LYS A 19 8.775 2.290 10.855 1.00 1.00 H new ATOM 0 HD3 LYS A 19 9.200 1.927 9.194 1.00 1.00 H new ATOM 0 HE2 LYS A 19 10.645 3.738 9.807 1.00 1.00 H new ATOM 0 HE3 LYS A 19 9.406 4.480 8.815 1.00 1.00 H new ATOM 0 HZ1 LYS A 19 8.632 5.671 10.532 1.00 1.00 H new ATOM 0 HZ2 LYS A 19 8.736 4.379 11.629 1.00 1.00 H new ATOM 0 HZ3 LYS A 19 10.112 5.311 11.282 1.00 1.00 H new ATOM 278 N LEU A 20 4.904 3.761 7.559 1.00 1.00 N ATOM 279 CA LEU A 20 4.774 4.213 6.161 1.00 1.00 C ATOM 280 C LEU A 20 3.387 4.671 5.689 1.00 1.00 C ATOM 281 O LEU A 20 3.234 5.774 5.203 1.00 1.00 O ATOM 282 CB LEU A 20 5.249 3.069 5.283 1.00 1.00 C ATOM 283 CG LEU A 20 6.752 2.755 5.452 1.00 1.00 C ATOM 284 CD1 LEU A 20 7.050 1.484 4.641 1.00 1.00 C ATOM 285 CD2 LEU A 20 7.610 3.915 4.915 1.00 1.00 C ATOM 0 H LEU A 20 5.051 2.757 7.659 1.00 1.00 H new ATOM 0 HA LEU A 20 5.373 5.121 6.087 1.00 1.00 H new ATOM 0 HB2 LEU A 20 4.669 2.176 5.516 1.00 1.00 H new ATOM 0 HB3 LEU A 20 5.051 3.314 4.240 1.00 1.00 H new ATOM 0 HG LEU A 20 6.989 2.616 6.507 1.00 1.00 H new ATOM 0 HD11 LEU A 20 8.106 1.231 4.737 1.00 1.00 H new ATOM 0 HD12 LEU A 20 6.444 0.661 5.019 1.00 1.00 H new ATOM 0 HD13 LEU A 20 6.812 1.658 3.592 1.00 1.00 H new ATOM 0 HD21 LEU A 20 8.666 3.676 5.042 1.00 1.00 H new ATOM 0 HD22 LEU A 20 7.397 4.065 3.857 1.00 1.00 H new ATOM 0 HD23 LEU A 20 7.375 4.826 5.465 1.00 1.00 H new ATOM 297 N PHE A 21 2.423 3.803 5.846 1.00 1.00 N ATOM 298 CA PHE A 21 1.032 4.050 5.436 1.00 1.00 C ATOM 299 C PHE A 21 0.093 4.327 6.609 1.00 1.00 C ATOM 300 O PHE A 21 -0.711 5.231 6.564 1.00 1.00 O ATOM 301 CB PHE A 21 0.696 2.798 4.670 1.00 1.00 C ATOM 302 CG PHE A 21 1.730 2.632 3.536 1.00 1.00 C ATOM 303 CD1 PHE A 21 1.611 3.371 2.374 1.00 1.00 C ATOM 304 CD2 PHE A 21 2.803 1.773 3.673 1.00 1.00 C ATOM 305 CE1 PHE A 21 2.548 3.251 1.373 1.00 1.00 C ATOM 306 CE2 PHE A 21 3.742 1.650 2.673 1.00 1.00 C ATOM 307 CZ PHE A 21 3.612 2.390 1.524 1.00 1.00 C ATOM 0 H PHE A 21 2.566 2.885 6.267 1.00 1.00 H new ATOM 0 HA PHE A 21 0.913 4.955 4.841 1.00 1.00 H new ATOM 0 HB2 PHE A 21 0.715 1.932 5.331 1.00 1.00 H new ATOM 0 HB3 PHE A 21 -0.311 2.863 4.259 1.00 1.00 H new ATOM 0 HD1 PHE A 21 0.778 4.047 2.251 1.00 1.00 H new ATOM 0 HD2 PHE A 21 2.907 1.190 4.576 1.00 1.00 H new ATOM 0 HE1 PHE A 21 2.449 3.833 0.468 1.00 1.00 H new ATOM 0 HE2 PHE A 21 4.576 0.975 2.792 1.00 1.00 H new ATOM 0 HZ PHE A 21 4.346 2.297 0.737 1.00 1.00 H new ATOM 317 N GLY A 22 0.256 3.517 7.616 1.00 1.00 N ATOM 318 CA GLY A 22 -0.558 3.614 8.856 1.00 1.00 C ATOM 319 C GLY A 22 -1.312 2.297 9.034 1.00 1.00 C ATOM 320 O GLY A 22 -2.393 2.280 9.588 1.00 1.00 O ATOM 0 H GLY A 22 0.945 2.765 7.629 1.00 1.00 H new ATOM 0 HA2 GLY A 22 0.082 3.805 9.717 1.00 1.00 H new ATOM 0 HA3 GLY A 22 -1.258 4.447 8.788 1.00 1.00 H new ATOM 324 N THR A 23 -0.709 1.234 8.557 1.00 1.00 N ATOM 325 CA THR A 23 -1.337 -0.117 8.669 1.00 1.00 C ATOM 326 C THR A 23 -0.384 -1.036 9.436 1.00 1.00 C ATOM 327 O THR A 23 0.786 -1.046 9.148 1.00 1.00 O ATOM 328 CB THR A 23 -1.593 -0.716 7.252 1.00 1.00 C ATOM 329 OG1 THR A 23 -1.109 0.216 6.299 1.00 1.00 O ATOM 330 CG2 THR A 23 -3.089 -0.836 6.967 1.00 1.00 C ATOM 0 H THR A 23 0.199 1.247 8.092 1.00 1.00 H new ATOM 0 HA THR A 23 -2.290 -0.030 9.192 1.00 1.00 H new ATOM 0 HB THR A 23 -1.112 -1.693 7.201 1.00 1.00 H new ATOM 0 HG1 THR A 23 -0.167 0.026 6.105 1.00 1.00 H new ATOM 0 HG21 THR A 23 -3.237 -1.256 5.972 1.00 1.00 H new ATOM 0 HG22 THR A 23 -3.550 -1.488 7.709 1.00 1.00 H new ATOM 0 HG23 THR A 23 -3.549 0.151 7.016 1.00 1.00 H new ATOM 338 N TYR A 24 -0.896 -1.793 10.373 1.00 1.00 N ATOM 339 CA TYR A 24 0.000 -2.710 11.152 1.00 1.00 C ATOM 340 C TYR A 24 -0.197 -4.125 10.583 1.00 1.00 C ATOM 341 O TYR A 24 -0.069 -5.125 11.262 1.00 1.00 O ATOM 342 CB TYR A 24 -0.406 -2.614 12.650 1.00 1.00 C ATOM 343 CG TYR A 24 0.836 -2.805 13.531 1.00 1.00 C ATOM 344 CD1 TYR A 24 1.349 -4.053 13.823 1.00 1.00 C ATOM 345 CD2 TYR A 24 1.480 -1.695 14.031 1.00 1.00 C ATOM 346 CE1 TYR A 24 2.484 -4.179 14.596 1.00 1.00 C ATOM 347 CE2 TYR A 24 2.613 -1.816 14.803 1.00 1.00 C ATOM 348 CZ TYR A 24 3.125 -3.061 15.090 1.00 1.00 C ATOM 349 OH TYR A 24 4.262 -3.187 15.860 1.00 1.00 O ATOM 0 H TYR A 24 -1.882 -1.819 10.632 1.00 1.00 H new ATOM 0 HA TYR A 24 1.055 -2.446 11.073 1.00 1.00 H new ATOM 0 HB2 TYR A 24 -0.863 -1.645 12.852 1.00 1.00 H new ATOM 0 HB3 TYR A 24 -1.152 -3.373 12.885 1.00 1.00 H new ATOM 0 HD1 TYR A 24 0.858 -4.937 13.443 1.00 1.00 H new ATOM 0 HD2 TYR A 24 1.089 -0.712 13.813 1.00 1.00 H new ATOM 0 HE1 TYR A 24 2.875 -5.161 14.817 1.00 1.00 H new ATOM 0 HE2 TYR A 24 3.102 -0.932 15.185 1.00 1.00 H new ATOM 0 HH TYR A 24 4.581 -2.298 16.121 1.00 1.00 H new ATOM 359 N ARG A 25 -0.513 -4.132 9.313 1.00 1.00 N ATOM 360 CA ARG A 25 -0.756 -5.347 8.527 1.00 1.00 C ATOM 361 C ARG A 25 0.122 -5.310 7.269 1.00 1.00 C ATOM 362 O ARG A 25 -0.374 -5.173 6.172 1.00 1.00 O ATOM 363 CB ARG A 25 -2.236 -5.321 8.217 1.00 1.00 C ATOM 364 CG ARG A 25 -3.054 -5.854 9.415 1.00 1.00 C ATOM 365 CD ARG A 25 -4.556 -5.806 9.080 1.00 1.00 C ATOM 366 NE ARG A 25 -4.808 -6.681 7.895 1.00 1.00 N ATOM 367 CZ ARG A 25 -5.610 -7.705 7.997 1.00 1.00 C ATOM 368 NH1 ARG A 25 -5.147 -8.822 8.488 1.00 1.00 N ATOM 369 NH2 ARG A 25 -6.848 -7.579 7.604 1.00 1.00 N ATOM 0 H ARG A 25 -0.615 -3.276 8.768 1.00 1.00 H new ATOM 0 HA ARG A 25 -0.500 -6.270 9.047 1.00 1.00 H new ATOM 0 HB2 ARG A 25 -2.546 -4.303 7.983 1.00 1.00 H new ATOM 0 HB3 ARG A 25 -2.438 -5.927 7.334 1.00 1.00 H new ATOM 0 HG2 ARG A 25 -2.755 -6.877 9.645 1.00 1.00 H new ATOM 0 HG3 ARG A 25 -2.850 -5.255 10.302 1.00 1.00 H new ATOM 0 HD2 ARG A 25 -5.145 -6.145 9.932 1.00 1.00 H new ATOM 0 HD3 ARG A 25 -4.864 -4.782 8.867 1.00 1.00 H new ATOM 0 HE ARG A 25 -4.352 -6.477 7.005 1.00 1.00 H new ATOM 0 HH11 ARG A 25 -4.173 -8.884 8.784 1.00 1.00 H new ATOM 0 HH12 ARG A 25 -5.759 -9.633 8.575 1.00 1.00 H new ATOM 0 HH21 ARG A 25 -7.175 -6.690 7.224 1.00 1.00 H new ATOM 0 HH22 ARG A 25 -7.489 -8.369 7.676 1.00 1.00 H new ATOM 383 N GLY A 26 1.412 -5.429 7.455 1.00 1.00 N ATOM 384 CA GLY A 26 2.372 -5.411 6.330 1.00 1.00 C ATOM 385 C GLY A 26 2.933 -6.819 6.205 1.00 1.00 C ATOM 386 O GLY A 26 3.051 -7.564 7.161 1.00 1.00 O ATOM 0 H GLY A 26 1.844 -5.541 8.372 1.00 1.00 H new ATOM 0 HA2 GLY A 26 1.879 -5.109 5.406 1.00 1.00 H new ATOM 0 HA3 GLY A 26 3.170 -4.692 6.515 1.00 1.00 H new ATOM 390 N LYS A 27 3.266 -7.110 4.987 1.00 1.00 N ATOM 391 CA LYS A 27 3.834 -8.436 4.608 1.00 1.00 C ATOM 392 C LYS A 27 5.264 -8.368 4.048 1.00 1.00 C ATOM 393 O LYS A 27 5.695 -7.349 3.556 1.00 1.00 O ATOM 394 CB LYS A 27 2.814 -8.993 3.608 1.00 1.00 C ATOM 395 CG LYS A 27 3.419 -9.944 2.574 1.00 1.00 C ATOM 396 CD LYS A 27 2.357 -10.204 1.505 1.00 1.00 C ATOM 397 CE LYS A 27 1.335 -11.252 1.987 1.00 1.00 C ATOM 398 NZ LYS A 27 0.282 -11.440 0.948 1.00 1.00 N ATOM 0 H LYS A 27 3.166 -6.462 4.205 1.00 1.00 H new ATOM 0 HA LYS A 27 3.966 -9.084 5.475 1.00 1.00 H new ATOM 0 HB2 LYS A 27 2.031 -9.517 4.156 1.00 1.00 H new ATOM 0 HB3 LYS A 27 2.337 -8.162 3.088 1.00 1.00 H new ATOM 0 HG2 LYS A 27 4.312 -9.506 2.128 1.00 1.00 H new ATOM 0 HG3 LYS A 27 3.724 -10.878 3.046 1.00 1.00 H new ATOM 0 HD2 LYS A 27 1.843 -9.274 1.264 1.00 1.00 H new ATOM 0 HD3 LYS A 27 2.835 -10.551 0.589 1.00 1.00 H new ATOM 0 HE2 LYS A 27 1.837 -12.199 2.186 1.00 1.00 H new ATOM 0 HE3 LYS A 27 0.882 -10.928 2.924 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 -0.406 -12.147 1.275 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 -0.204 -10.536 0.779 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 0.721 -11.768 0.064 1.00 1.00 H new ATOM 412 N CYS A 28 5.954 -9.475 4.139 1.00 1.00 N ATOM 413 CA CYS A 28 7.357 -9.577 3.634 1.00 1.00 C ATOM 414 C CYS A 28 7.403 -10.382 2.330 1.00 1.00 C ATOM 415 O CYS A 28 7.108 -11.560 2.316 1.00 1.00 O ATOM 416 CB CYS A 28 8.179 -10.249 4.706 1.00 1.00 C ATOM 417 SG CYS A 28 9.887 -10.732 4.349 1.00 1.00 S ATOM 0 H CYS A 28 5.594 -10.335 4.553 1.00 1.00 H new ATOM 0 HA CYS A 28 7.757 -8.586 3.417 1.00 1.00 H new ATOM 0 HB2 CYS A 28 8.202 -9.581 5.567 1.00 1.00 H new ATOM 0 HB3 CYS A 28 7.643 -11.147 5.014 1.00 1.00 H new ATOM 422 N MET A 29 7.778 -9.695 1.280 1.00 1.00 N ATOM 423 CA MET A 29 7.885 -10.296 -0.080 1.00 1.00 C ATOM 424 C MET A 29 9.197 -9.810 -0.673 1.00 1.00 C ATOM 425 O MET A 29 9.605 -8.707 -0.386 1.00 1.00 O ATOM 426 CB MET A 29 6.733 -9.822 -0.959 1.00 1.00 C ATOM 427 CG MET A 29 5.442 -10.595 -0.661 1.00 1.00 C ATOM 428 SD MET A 29 5.352 -12.328 -1.188 1.00 1.00 S ATOM 429 CE MET A 29 5.561 -13.168 0.394 1.00 1.00 C ATOM 0 H MET A 29 8.023 -8.705 1.315 1.00 1.00 H new ATOM 0 HA MET A 29 7.847 -11.384 -0.023 1.00 1.00 H new ATOM 0 HB2 MET A 29 6.566 -8.757 -0.798 1.00 1.00 H new ATOM 0 HB3 MET A 29 6.999 -9.948 -2.008 1.00 1.00 H new ATOM 0 HG2 MET A 29 5.274 -10.563 0.415 1.00 1.00 H new ATOM 0 HG3 MET A 29 4.616 -10.060 -1.129 1.00 1.00 H new ATOM 0 HE1 MET A 29 5.060 -14.135 0.361 1.00 1.00 H new ATOM 0 HE2 MET A 29 6.623 -13.316 0.590 1.00 1.00 H new ATOM 0 HE3 MET A 29 5.127 -12.561 1.188 1.00 1.00 H new ATOM 439 N ASN A 30 9.779 -10.645 -1.494 1.00 1.00 N ATOM 440 CA ASN A 30 11.085 -10.381 -2.188 1.00 1.00 C ATOM 441 C ASN A 30 11.992 -9.595 -1.229 1.00 1.00 C ATOM 442 O ASN A 30 12.418 -8.480 -1.458 1.00 1.00 O ATOM 443 CB ASN A 30 10.817 -9.588 -3.521 1.00 1.00 C ATOM 444 CG ASN A 30 10.144 -8.222 -3.324 1.00 1.00 C ATOM 445 OD1 ASN A 30 8.988 -8.115 -2.966 1.00 1.00 O ATOM 446 ND2 ASN A 30 10.850 -7.148 -3.553 1.00 1.00 N ATOM 0 H ASN A 30 9.379 -11.554 -1.726 1.00 1.00 H new ATOM 0 HA ASN A 30 11.584 -11.313 -2.454 1.00 1.00 H new ATOM 0 HB2 ASN A 30 11.765 -9.441 -4.038 1.00 1.00 H new ATOM 0 HB3 ASN A 30 10.190 -10.197 -4.172 1.00 1.00 H new ATOM 0 HD21 ASN A 30 10.430 -6.226 -3.431 1.00 1.00 H new ATOM 0 HD22 ASN A 30 11.821 -7.231 -3.854 1.00 1.00 H new ATOM 453 N SER A 31 12.222 -10.311 -0.155 1.00 1.00 N ATOM 454 CA SER A 31 13.054 -9.888 1.002 1.00 1.00 C ATOM 455 C SER A 31 12.874 -8.414 1.397 1.00 1.00 C ATOM 456 O SER A 31 13.804 -7.794 1.873 1.00 1.00 O ATOM 457 CB SER A 31 14.543 -10.183 0.661 1.00 1.00 C ATOM 458 OG SER A 31 14.844 -9.364 -0.452 1.00 1.00 O ATOM 0 H SER A 31 11.830 -11.245 -0.035 1.00 1.00 H new ATOM 0 HA SER A 31 12.725 -10.457 1.871 1.00 1.00 H new ATOM 0 HB2 SER A 31 15.192 -9.952 1.505 1.00 1.00 H new ATOM 0 HB3 SER A 31 14.690 -11.237 0.424 1.00 1.00 H new ATOM 0 HG SER A 31 15.777 -9.503 -0.718 1.00 1.00 H new ATOM 464 N LYS A 32 11.680 -7.904 1.193 1.00 1.00 N ATOM 465 CA LYS A 32 11.413 -6.468 1.557 1.00 1.00 C ATOM 466 C LYS A 32 10.022 -6.366 2.178 1.00 1.00 C ATOM 467 O LYS A 32 9.190 -7.214 1.913 1.00 1.00 O ATOM 468 CB LYS A 32 11.474 -5.538 0.300 1.00 1.00 C ATOM 469 CG LYS A 32 10.257 -5.717 -0.636 1.00 1.00 C ATOM 470 CD LYS A 32 10.211 -4.545 -1.636 1.00 1.00 C ATOM 471 CE LYS A 32 8.874 -4.589 -2.400 1.00 1.00 C ATOM 472 NZ LYS A 32 8.782 -3.430 -3.333 1.00 1.00 N ATOM 0 H LYS A 32 10.888 -8.409 0.796 1.00 1.00 H new ATOM 0 HA LYS A 32 12.180 -6.145 2.261 1.00 1.00 H new ATOM 0 HB2 LYS A 32 11.527 -4.499 0.625 1.00 1.00 H new ATOM 0 HB3 LYS A 32 12.388 -5.746 -0.256 1.00 1.00 H new ATOM 0 HG2 LYS A 32 10.330 -6.664 -1.170 1.00 1.00 H new ATOM 0 HG3 LYS A 32 9.336 -5.750 -0.053 1.00 1.00 H new ATOM 0 HD2 LYS A 32 10.312 -3.596 -1.109 1.00 1.00 H new ATOM 0 HD3 LYS A 32 11.046 -4.613 -2.334 1.00 1.00 H new ATOM 0 HE2 LYS A 32 8.795 -5.522 -2.957 1.00 1.00 H new ATOM 0 HE3 LYS A 32 8.042 -4.567 -1.696 1.00 1.00 H new ATOM 0 HZ1 LYS A 32 7.784 -3.244 -3.559 1.00 1.00 H new ATOM 0 HZ2 LYS A 32 9.198 -2.589 -2.884 1.00 1.00 H new ATOM 0 HZ3 LYS A 32 9.300 -3.647 -4.208 1.00 1.00 H new ATOM 486 N CYS A 33 9.780 -5.352 2.976 1.00 1.00 N ATOM 487 CA CYS A 33 8.411 -5.263 3.576 1.00 1.00 C ATOM 488 C CYS A 33 7.385 -4.851 2.504 1.00 1.00 C ATOM 489 O CYS A 33 7.744 -4.430 1.419 1.00 1.00 O ATOM 490 CB CYS A 33 8.461 -4.250 4.738 1.00 1.00 C ATOM 491 SG CYS A 33 6.917 -3.851 5.596 1.00 1.00 S ATOM 0 H CYS A 33 10.437 -4.614 3.229 1.00 1.00 H new ATOM 0 HA CYS A 33 8.096 -6.233 3.961 1.00 1.00 H new ATOM 0 HB2 CYS A 33 9.165 -4.629 5.479 1.00 1.00 H new ATOM 0 HB3 CYS A 33 8.876 -3.320 4.350 1.00 1.00 H new ATOM 496 N ARG A 34 6.131 -4.996 2.828 1.00 1.00 N ATOM 497 CA ARG A 34 5.035 -4.631 1.907 1.00 1.00 C ATOM 498 C ARG A 34 3.920 -4.140 2.813 1.00 1.00 C ATOM 499 O ARG A 34 3.806 -4.563 3.948 1.00 1.00 O ATOM 500 CB ARG A 34 4.585 -5.856 1.146 1.00 1.00 C ATOM 501 CG ARG A 34 3.680 -5.433 -0.003 1.00 1.00 C ATOM 502 CD ARG A 34 3.228 -6.663 -0.812 1.00 1.00 C ATOM 503 NE ARG A 34 4.443 -7.442 -1.206 1.00 1.00 N ATOM 504 CZ ARG A 34 4.794 -7.570 -2.458 1.00 1.00 C ATOM 505 NH1 ARG A 34 3.910 -7.948 -3.340 1.00 1.00 N ATOM 506 NH2 ARG A 34 6.032 -7.311 -2.782 1.00 1.00 N ATOM 0 H ARG A 34 5.817 -5.366 3.725 1.00 1.00 H new ATOM 0 HA ARG A 34 5.332 -3.880 1.175 1.00 1.00 H new ATOM 0 HB2 ARG A 34 5.450 -6.397 0.762 1.00 1.00 H new ATOM 0 HB3 ARG A 34 4.053 -6.536 1.811 1.00 1.00 H new ATOM 0 HG2 ARG A 34 2.809 -4.906 0.387 1.00 1.00 H new ATOM 0 HG3 ARG A 34 4.209 -4.736 -0.653 1.00 1.00 H new ATOM 0 HD2 ARG A 34 2.557 -7.282 -0.217 1.00 1.00 H new ATOM 0 HD3 ARG A 34 2.674 -6.352 -1.697 1.00 1.00 H new ATOM 0 HE ARG A 34 5.010 -7.883 -0.481 1.00 1.00 H new ATOM 0 HH11 ARG A 34 2.951 -8.142 -3.051 1.00 1.00 H new ATOM 0 HH12 ARG A 34 4.178 -8.050 -4.319 1.00 1.00 H new ATOM 0 HH21 ARG A 34 6.696 -7.018 -2.065 1.00 1.00 H new ATOM 0 HH22 ARG A 34 6.335 -7.402 -3.752 1.00 1.00 H new ATOM 520 N CYS A 35 3.133 -3.267 2.268 1.00 1.00 N ATOM 521 CA CYS A 35 1.993 -2.702 3.043 1.00 1.00 C ATOM 522 C CYS A 35 0.730 -2.818 2.197 1.00 1.00 C ATOM 523 O CYS A 35 0.767 -3.270 1.070 1.00 1.00 O ATOM 524 CB CYS A 35 2.267 -1.226 3.390 1.00 1.00 C ATOM 525 SG CYS A 35 1.253 -0.541 4.722 1.00 1.00 S ATOM 0 H CYS A 35 3.226 -2.915 1.315 1.00 1.00 H new ATOM 0 HA CYS A 35 1.867 -3.253 3.975 1.00 1.00 H new ATOM 0 HB2 CYS A 35 3.317 -1.124 3.666 1.00 1.00 H new ATOM 0 HB3 CYS A 35 2.113 -0.625 2.494 1.00 1.00 H new ATOM 530 N TYR A 36 -0.348 -2.400 2.784 1.00 1.00 N ATOM 531 CA TYR A 36 -1.667 -2.443 2.103 1.00 1.00 C ATOM 532 C TYR A 36 -2.247 -1.025 2.064 1.00 1.00 C ATOM 533 O TYR A 36 -2.642 -0.568 1.010 1.00 1.00 O ATOM 534 CB TYR A 36 -2.535 -3.433 2.902 1.00 1.00 C ATOM 535 CG TYR A 36 -1.937 -4.863 2.795 1.00 1.00 C ATOM 536 CD1 TYR A 36 -0.736 -5.199 3.393 1.00 1.00 C ATOM 537 CD2 TYR A 36 -2.610 -5.837 2.082 1.00 1.00 C ATOM 538 CE1 TYR A 36 -0.220 -6.472 3.284 1.00 1.00 C ATOM 539 CE2 TYR A 36 -2.093 -7.112 1.971 1.00 1.00 C ATOM 540 CZ TYR A 36 -0.895 -7.438 2.570 1.00 1.00 C ATOM 541 OH TYR A 36 -0.388 -8.716 2.456 1.00 1.00 O ATOM 0 H TYR A 36 -0.373 -2.021 3.731 1.00 1.00 H new ATOM 0 HA TYR A 36 -1.608 -2.781 1.069 1.00 1.00 H new ATOM 0 HB2 TYR A 36 -2.584 -3.127 3.947 1.00 1.00 H new ATOM 0 HB3 TYR A 36 -3.556 -3.426 2.520 1.00 1.00 H new ATOM 0 HD1 TYR A 36 -0.194 -4.452 3.954 1.00 1.00 H new ATOM 0 HD2 TYR A 36 -3.550 -5.598 1.607 1.00 1.00 H new ATOM 0 HE1 TYR A 36 0.718 -6.714 3.761 1.00 1.00 H new ATOM 0 HE2 TYR A 36 -2.632 -7.861 1.410 1.00 1.00 H new ATOM 0 HH TYR A 36 -1.090 -9.319 2.134 1.00 1.00 H new ATOM 551 N SER A 37 -2.264 -0.412 3.229 1.00 1.00 N ATOM 552 CA SER A 37 -2.771 0.978 3.503 1.00 1.00 C ATOM 553 C SER A 37 -4.032 0.918 4.386 1.00 1.00 C ATOM 554 O SER A 37 -4.710 -0.089 4.318 1.00 1.00 O ATOM 555 CB SER A 37 -3.151 1.745 2.192 1.00 1.00 C ATOM 556 OG SER A 37 -3.466 3.061 2.626 1.00 1.00 O ATOM 557 OXT SER A 37 -4.253 1.897 5.080 1.00 1.00 O ATOM 0 H SER A 37 -1.914 -0.865 4.073 1.00 1.00 H new ATOM 0 HA SER A 37 -1.960 1.508 4.003 1.00 1.00 H new ATOM 0 HB2 SER A 37 -2.325 1.749 1.481 1.00 1.00 H new ATOM 0 HB3 SER A 37 -4.000 1.279 1.692 1.00 1.00 H new ATOM 0 HG SER A 37 -3.715 3.609 1.853 1.00 1.00 H new TER 563 SER A 37