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 4 ASN : amide:sc= -0.16 K(o=-0.19,f=-1.4) USER MOD Set 1.2: A 32 LYS NZ :NH3+ -138:sc= -0.0293 (180deg=-1.08) USER MOD Set 2.1: A 29 MET CE :methyl 172:sc= -0.931 (180deg=-1.39) USER MOD Set 2.2: A 36 TYR OH : rot -130:sc= -0.076 USER MOD Single : A 1 PCA N :NH3+ -91:sc= 0.631 (180deg=-0.311) USER MOD Single : A 3 THR OG1 : rot -62:sc= 0.213 USER MOD Single : A 6 SER OG : rot 32:sc= 0.529 USER MOD Single : A 8 SER OG : rot -46:sc= 0.819 USER MOD Single : A 10 SER OG : rot 180:sc= 0.364 USER MOD Single : A 11 SER OG : rot 180:sc= -0.0318 USER MOD Single : A 12 GLN : amide:sc= -3.84! C(o=-3.8!,f=-3.5!) USER MOD Single : A 18 LYS NZ :NH3+ -165:sc= 0.741 (180deg=0.582) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 170:sc= -0.309 USER MOD Single : A 24 TYR OH : rot 180:sc=-0.00718 USER MOD Single : A 27 LYS NZ :NH3+ -165:sc= 0.0698 (180deg=-0.0112) USER MOD Single : A 30 ASN : amide:sc= -0.177 K(o=-0.18,f=-2) USER MOD Single : A 31 SER OG : rot 180:sc= -0.158 USER MOD Single : A 37 SER OG : rot 33:sc= 0.611 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 1.239 -0.334 -0.039 1.00 1.00 N HETATM 2 CA PCA A 1 1.671 -0.889 -1.336 1.00 1.00 C HETATM 3 CB PCA A 1 1.778 0.389 -2.176 1.00 1.00 C HETATM 4 CG PCA A 1 0.524 1.135 -1.659 1.00 1.00 C HETATM 5 CD PCA A 1 0.595 0.782 -0.169 1.00 1.00 C HETATM 6 OE PCA A 1 0.118 1.454 0.715 1.00 1.00 O HETATM 7 C PCA A 1 2.918 -1.674 -1.030 1.00 1.00 C HETATM 8 O PCA A 1 2.883 -2.662 -0.327 1.00 1.00 O HETATM 0 H2 PCA A 1 0.581 -0.996 0.420 1.00 1.00 H new HETATM 0 HA PCA A 1 1.049 -1.596 -1.885 1.00 1.00 H new HETATM 0 HB2 PCA A 1 2.700 0.939 -1.988 1.00 1.00 H new HETATM 0 HB3 PCA A 1 1.737 0.192 -3.247 1.00 1.00 H new HETATM 0 HG2 PCA A 1 0.577 2.209 -1.835 1.00 1.00 H new HETATM 0 HG3 PCA A 1 -0.394 0.780 -2.127 1.00 1.00 H new ATOM 15 N PHE A 2 3.975 -1.203 -1.582 1.00 1.00 N ATOM 16 CA PHE A 2 5.304 -1.808 -1.407 1.00 1.00 C ATOM 17 C PHE A 2 6.210 -0.773 -0.760 1.00 1.00 C ATOM 18 O PHE A 2 5.884 0.388 -0.673 1.00 1.00 O ATOM 19 CB PHE A 2 5.794 -2.213 -2.775 1.00 1.00 C ATOM 20 CG PHE A 2 5.819 -3.741 -2.845 1.00 1.00 C ATOM 21 CD1 PHE A 2 6.723 -4.457 -2.076 1.00 1.00 C ATOM 22 CD2 PHE A 2 4.943 -4.430 -3.663 1.00 1.00 C ATOM 23 CE1 PHE A 2 6.750 -5.834 -2.123 1.00 1.00 C ATOM 24 CE2 PHE A 2 4.970 -5.809 -3.712 1.00 1.00 C ATOM 25 CZ PHE A 2 5.872 -6.513 -2.941 1.00 1.00 C ATOM 0 H PHE A 2 3.974 -0.377 -2.181 1.00 1.00 H new ATOM 0 HA PHE A 2 5.286 -2.689 -0.765 1.00 1.00 H new ATOM 0 HB2 PHE A 2 5.140 -1.808 -3.547 1.00 1.00 H new ATOM 0 HB3 PHE A 2 6.790 -1.808 -2.956 1.00 1.00 H new ATOM 0 HD1 PHE A 2 7.413 -3.930 -1.434 1.00 1.00 H new ATOM 0 HD2 PHE A 2 4.233 -3.886 -4.268 1.00 1.00 H new ATOM 0 HE1 PHE A 2 7.459 -6.381 -1.519 1.00 1.00 H new ATOM 0 HE2 PHE A 2 4.283 -6.339 -4.356 1.00 1.00 H new ATOM 0 HZ PHE A 2 5.890 -7.592 -2.978 1.00 1.00 H new ATOM 35 N THR A 3 7.334 -1.267 -0.324 1.00 1.00 N ATOM 36 CA THR A 3 8.350 -0.399 0.333 1.00 1.00 C ATOM 37 C THR A 3 9.703 -0.613 -0.326 1.00 1.00 C ATOM 38 O THR A 3 9.825 -1.406 -1.242 1.00 1.00 O ATOM 39 CB THR A 3 8.411 -0.771 1.830 1.00 1.00 C ATOM 40 OG1 THR A 3 8.902 -2.101 1.851 1.00 1.00 O ATOM 41 CG2 THR A 3 6.981 -0.865 2.435 1.00 1.00 C ATOM 0 H THR A 3 7.596 -2.250 -0.396 1.00 1.00 H new ATOM 0 HA THR A 3 8.081 0.652 0.230 1.00 1.00 H new ATOM 0 HB THR A 3 9.004 -0.038 2.378 1.00 1.00 H new ATOM 0 HG1 THR A 3 8.270 -2.690 1.389 1.00 1.00 H new ATOM 0 HG21 THR A 3 7.049 -1.128 3.491 1.00 1.00 H new ATOM 0 HG22 THR A 3 6.479 0.097 2.333 1.00 1.00 H new ATOM 0 HG23 THR A 3 6.412 -1.630 1.906 1.00 1.00 H new ATOM 49 N ASN A 4 10.676 0.099 0.155 1.00 1.00 N ATOM 50 CA ASN A 4 12.054 -0.006 -0.399 1.00 1.00 C ATOM 51 C ASN A 4 13.039 -0.414 0.689 1.00 1.00 C ATOM 52 O ASN A 4 14.207 -0.074 0.631 1.00 1.00 O ATOM 53 CB ASN A 4 12.399 1.350 -0.991 1.00 1.00 C ATOM 54 CG ASN A 4 13.677 1.260 -1.839 1.00 1.00 C ATOM 55 OD1 ASN A 4 13.739 0.547 -2.822 1.00 1.00 O ATOM 56 ND2 ASN A 4 14.717 1.970 -1.494 1.00 1.00 N ATOM 0 H ASN A 4 10.576 0.763 0.923 1.00 1.00 H new ATOM 0 HA ASN A 4 12.111 -0.775 -1.169 1.00 1.00 H new ATOM 0 HB2 ASN A 4 11.572 1.705 -1.606 1.00 1.00 H new ATOM 0 HB3 ASN A 4 12.537 2.078 -0.191 1.00 1.00 H new ATOM 0 HD21 ASN A 4 15.572 1.924 -2.048 1.00 1.00 H new ATOM 0 HD22 ASN A 4 14.674 2.571 -0.671 1.00 1.00 H new ATOM 63 N VAL A 5 12.544 -1.141 1.661 1.00 1.00 N ATOM 64 CA VAL A 5 13.404 -1.598 2.773 1.00 1.00 C ATOM 65 C VAL A 5 13.374 -3.115 2.831 1.00 1.00 C ATOM 66 O VAL A 5 12.385 -3.724 2.470 1.00 1.00 O ATOM 67 CB VAL A 5 12.877 -1.014 4.073 1.00 1.00 C ATOM 68 CG1 VAL A 5 13.110 0.504 4.107 1.00 1.00 C ATOM 69 CG2 VAL A 5 11.366 -1.305 4.271 1.00 1.00 C ATOM 0 H VAL A 5 11.569 -1.435 1.723 1.00 1.00 H new ATOM 0 HA VAL A 5 14.431 -1.267 2.620 1.00 1.00 H new ATOM 0 HB VAL A 5 13.424 -1.493 4.885 1.00 1.00 H new ATOM 0 HG11 VAL A 5 12.728 0.910 5.044 1.00 1.00 H new ATOM 0 HG12 VAL A 5 14.178 0.710 4.031 1.00 1.00 H new ATOM 0 HG13 VAL A 5 12.590 0.971 3.270 1.00 1.00 H new ATOM 0 HG21 VAL A 5 11.032 -0.869 5.213 1.00 1.00 H new ATOM 0 HG22 VAL A 5 10.800 -0.868 3.448 1.00 1.00 H new ATOM 0 HG23 VAL A 5 11.203 -2.382 4.292 1.00 1.00 H new ATOM 79 N SER A 6 14.463 -3.675 3.284 1.00 1.00 N ATOM 80 CA SER A 6 14.557 -5.161 3.392 1.00 1.00 C ATOM 81 C SER A 6 13.668 -5.652 4.549 1.00 1.00 C ATOM 82 O SER A 6 13.387 -4.885 5.449 1.00 1.00 O ATOM 83 CB SER A 6 16.025 -5.544 3.645 1.00 1.00 C ATOM 84 OG SER A 6 16.020 -6.966 3.660 1.00 1.00 O ATOM 0 H SER A 6 15.294 -3.167 3.585 1.00 1.00 H new ATOM 0 HA SER A 6 14.214 -5.629 2.469 1.00 1.00 H new ATOM 0 HB2 SER A 6 16.678 -5.157 2.862 1.00 1.00 H new ATOM 0 HB3 SER A 6 16.385 -5.138 4.590 1.00 1.00 H new ATOM 0 HG SER A 6 15.332 -7.297 3.046 1.00 1.00 H new ATOM 90 N CYS A 7 13.253 -6.897 4.502 1.00 1.00 N ATOM 91 CA CYS A 7 12.390 -7.431 5.609 1.00 1.00 C ATOM 92 C CYS A 7 12.998 -8.694 6.203 1.00 1.00 C ATOM 93 O CYS A 7 13.822 -9.347 5.593 1.00 1.00 O ATOM 94 CB CYS A 7 10.992 -7.771 5.091 1.00 1.00 C ATOM 95 SG CYS A 7 10.821 -8.860 3.659 1.00 1.00 S ATOM 0 H CYS A 7 13.470 -7.559 3.757 1.00 1.00 H new ATOM 0 HA CYS A 7 12.323 -6.656 6.372 1.00 1.00 H new ATOM 0 HB2 CYS A 7 10.438 -8.223 5.914 1.00 1.00 H new ATOM 0 HB3 CYS A 7 10.494 -6.832 4.850 1.00 1.00 H new ATOM 100 N SER A 8 12.547 -8.979 7.397 1.00 1.00 N ATOM 101 CA SER A 8 13.019 -10.180 8.142 1.00 1.00 C ATOM 102 C SER A 8 11.781 -11.010 8.527 1.00 1.00 C ATOM 103 O SER A 8 11.801 -11.692 9.534 1.00 1.00 O ATOM 104 CB SER A 8 13.801 -9.686 9.382 1.00 1.00 C ATOM 105 OG SER A 8 14.324 -10.867 9.973 1.00 1.00 O ATOM 0 H SER A 8 11.857 -8.417 7.895 1.00 1.00 H new ATOM 0 HA SER A 8 13.681 -10.811 7.549 1.00 1.00 H new ATOM 0 HB2 SER A 8 14.598 -8.998 9.099 1.00 1.00 H new ATOM 0 HB3 SER A 8 13.150 -9.152 10.074 1.00 1.00 H new ATOM 0 HG SER A 8 13.621 -11.549 10.019 1.00 1.00 H new ATOM 111 N ALA A 9 10.767 -10.901 7.691 1.00 1.00 N ATOM 112 CA ALA A 9 9.432 -11.603 7.817 1.00 1.00 C ATOM 113 C ALA A 9 8.282 -10.592 7.838 1.00 1.00 C ATOM 114 O ALA A 9 8.489 -9.403 7.961 1.00 1.00 O ATOM 115 CB ALA A 9 9.298 -12.441 9.124 1.00 1.00 C ATOM 0 H ALA A 9 10.816 -10.307 6.863 1.00 1.00 H new ATOM 0 HA ALA A 9 9.381 -12.263 6.951 1.00 1.00 H new ATOM 0 HB1 ALA A 9 8.318 -12.918 9.152 1.00 1.00 H new ATOM 0 HB2 ALA A 9 10.074 -13.206 9.147 1.00 1.00 H new ATOM 0 HB3 ALA A 9 9.408 -11.786 9.989 1.00 1.00 H new ATOM 121 N SER A 10 7.089 -11.114 7.715 1.00 1.00 N ATOM 122 CA SER A 10 5.863 -10.262 7.717 1.00 1.00 C ATOM 123 C SER A 10 5.588 -9.685 9.105 1.00 1.00 C ATOM 124 O SER A 10 5.141 -8.562 9.237 1.00 1.00 O ATOM 125 CB SER A 10 4.665 -11.107 7.267 1.00 1.00 C ATOM 126 OG SER A 10 4.991 -11.490 5.940 1.00 1.00 O ATOM 0 H SER A 10 6.910 -12.113 7.611 1.00 1.00 H new ATOM 0 HA SER A 10 6.020 -9.430 7.031 1.00 1.00 H new ATOM 0 HB2 SER A 10 4.526 -11.976 7.910 1.00 1.00 H new ATOM 0 HB3 SER A 10 3.738 -10.534 7.300 1.00 1.00 H new ATOM 0 HG SER A 10 4.270 -12.042 5.572 1.00 1.00 H new ATOM 132 N SER A 11 5.858 -10.492 10.101 1.00 1.00 N ATOM 133 CA SER A 11 5.659 -10.105 11.508 1.00 1.00 C ATOM 134 C SER A 11 6.356 -8.792 11.848 1.00 1.00 C ATOM 135 O SER A 11 5.730 -7.847 12.291 1.00 1.00 O ATOM 136 CB SER A 11 6.173 -11.288 12.335 1.00 1.00 C ATOM 137 OG SER A 11 7.506 -11.546 11.905 1.00 1.00 O ATOM 0 H SER A 11 6.222 -11.437 9.978 1.00 1.00 H new ATOM 0 HA SER A 11 4.609 -9.908 11.726 1.00 1.00 H new ATOM 0 HB2 SER A 11 6.149 -11.054 13.399 1.00 1.00 H new ATOM 0 HB3 SER A 11 5.543 -12.165 12.187 1.00 1.00 H new ATOM 0 HG SER A 11 7.874 -12.299 12.413 1.00 1.00 H new ATOM 143 N GLN A 12 7.641 -8.780 11.622 1.00 1.00 N ATOM 144 CA GLN A 12 8.458 -7.567 11.900 1.00 1.00 C ATOM 145 C GLN A 12 8.141 -6.450 10.887 1.00 1.00 C ATOM 146 O GLN A 12 8.725 -5.387 10.964 1.00 1.00 O ATOM 147 CB GLN A 12 9.933 -8.002 11.845 1.00 1.00 C ATOM 148 CG GLN A 12 10.256 -8.584 10.463 1.00 1.00 C ATOM 149 CD GLN A 12 10.749 -7.477 9.516 1.00 1.00 C ATOM 150 OE1 GLN A 12 11.831 -6.948 9.671 1.00 1.00 O ATOM 151 NE2 GLN A 12 9.992 -7.094 8.525 1.00 1.00 N ATOM 0 H GLN A 12 8.166 -9.572 11.251 1.00 1.00 H new ATOM 0 HA GLN A 12 8.230 -7.151 12.882 1.00 1.00 H new ATOM 0 HB2 GLN A 12 10.580 -7.149 12.050 1.00 1.00 H new ATOM 0 HB3 GLN A 12 10.131 -8.745 12.617 1.00 1.00 H new ATOM 0 HG2 GLN A 12 11.018 -9.357 10.556 1.00 1.00 H new ATOM 0 HG3 GLN A 12 9.369 -9.060 10.045 1.00 1.00 H new ATOM 0 HE21 GLN A 12 9.081 -7.529 8.382 1.00 1.00 H new ATOM 0 HE22 GLN A 12 10.312 -6.360 7.893 1.00 1.00 H new ATOM 160 N CYS A 13 7.232 -6.726 9.975 1.00 1.00 N ATOM 161 CA CYS A 13 6.846 -5.714 8.947 1.00 1.00 C ATOM 162 C CYS A 13 5.531 -5.016 9.276 1.00 1.00 C ATOM 163 O CYS A 13 5.280 -3.963 8.724 1.00 1.00 O ATOM 164 CB CYS A 13 6.738 -6.402 7.581 1.00 1.00 C ATOM 165 SG CYS A 13 8.094 -5.967 6.475 1.00 1.00 S ATOM 0 H CYS A 13 6.741 -7.617 9.903 1.00 1.00 H new ATOM 0 HA CYS A 13 7.620 -4.947 8.932 1.00 1.00 H new ATOM 0 HB2 CYS A 13 6.723 -7.483 7.723 1.00 1.00 H new ATOM 0 HB3 CYS A 13 5.792 -6.128 7.114 1.00 1.00 H new ATOM 170 N TRP A 14 4.716 -5.578 10.135 1.00 1.00 N ATOM 171 CA TRP A 14 3.439 -4.905 10.473 1.00 1.00 C ATOM 172 C TRP A 14 3.745 -3.484 11.045 1.00 1.00 C ATOM 173 O TRP A 14 3.165 -2.524 10.576 1.00 1.00 O ATOM 174 CB TRP A 14 2.690 -5.742 11.517 1.00 1.00 C ATOM 175 CG TRP A 14 2.358 -7.188 11.107 1.00 1.00 C ATOM 176 CD1 TRP A 14 1.841 -7.585 9.912 1.00 1.00 C ATOM 177 CD2 TRP A 14 2.511 -8.278 11.897 1.00 1.00 C ATOM 178 NE1 TRP A 14 1.714 -8.889 10.050 1.00 1.00 N ATOM 179 CE2 TRP A 14 2.087 -9.408 11.207 1.00 1.00 C ATOM 180 CE3 TRP A 14 2.987 -8.408 13.204 1.00 1.00 C ATOM 181 CZ2 TRP A 14 2.137 -10.662 11.808 1.00 1.00 C ATOM 182 CZ3 TRP A 14 3.038 -9.660 13.809 1.00 1.00 C ATOM 183 CH2 TRP A 14 2.613 -10.789 13.110 1.00 1.00 C ATOM 0 H TRP A 14 4.884 -6.465 10.609 1.00 1.00 H new ATOM 0 HA TRP A 14 2.820 -4.807 9.581 1.00 1.00 H new ATOM 0 HB2 TRP A 14 3.288 -5.771 12.428 1.00 1.00 H new ATOM 0 HB3 TRP A 14 1.759 -5.232 11.763 1.00 1.00 H new ATOM 0 HD1 TRP A 14 1.594 -6.976 9.055 1.00 1.00 H new ATOM 0 HE1 TRP A 14 1.345 -9.471 9.298 1.00 1.00 H new ATOM 0 HE3 TRP A 14 3.316 -7.534 13.746 1.00 1.00 H new ATOM 0 HZ2 TRP A 14 1.807 -11.535 11.265 1.00 1.00 H new ATOM 0 HZ3 TRP A 14 3.407 -9.757 14.819 1.00 1.00 H new ATOM 0 HH2 TRP A 14 2.653 -11.761 13.578 1.00 1.00 H new ATOM 194 N PRO A 15 4.629 -3.359 12.023 1.00 1.00 N ATOM 195 CA PRO A 15 5.132 -2.034 12.502 1.00 1.00 C ATOM 196 C PRO A 15 5.730 -1.148 11.397 1.00 1.00 C ATOM 197 O PRO A 15 5.488 0.036 11.365 1.00 1.00 O ATOM 198 CB PRO A 15 6.152 -2.384 13.596 1.00 1.00 C ATOM 199 CG PRO A 15 6.611 -3.800 13.193 1.00 1.00 C ATOM 200 CD PRO A 15 5.286 -4.457 12.798 1.00 1.00 C ATOM 0 HA PRO A 15 4.313 -1.420 12.876 1.00 1.00 H new ATOM 0 HB2 PRO A 15 6.983 -1.679 13.615 1.00 1.00 H new ATOM 0 HB3 PRO A 15 5.701 -2.372 14.588 1.00 1.00 H new ATOM 0 HG2 PRO A 15 7.320 -3.780 12.366 1.00 1.00 H new ATOM 0 HG3 PRO A 15 7.097 -4.322 14.017 1.00 1.00 H new ATOM 0 HD2 PRO A 15 5.436 -5.352 12.195 1.00 1.00 H new ATOM 0 HD3 PRO A 15 4.699 -4.753 13.668 1.00 1.00 H new ATOM 208 N VAL A 16 6.497 -1.747 10.519 1.00 1.00 N ATOM 209 CA VAL A 16 7.134 -0.971 9.400 1.00 1.00 C ATOM 210 C VAL A 16 6.008 -0.277 8.622 1.00 1.00 C ATOM 211 O VAL A 16 6.006 0.914 8.439 1.00 1.00 O ATOM 212 CB VAL A 16 7.931 -1.968 8.506 1.00 1.00 C ATOM 213 CG1 VAL A 16 8.567 -1.230 7.312 1.00 1.00 C ATOM 214 CG2 VAL A 16 9.059 -2.603 9.343 1.00 1.00 C ATOM 0 H VAL A 16 6.712 -2.744 10.526 1.00 1.00 H new ATOM 0 HA VAL A 16 7.829 -0.214 9.762 1.00 1.00 H new ATOM 0 HB VAL A 16 7.247 -2.732 8.137 1.00 1.00 H new ATOM 0 HG11 VAL A 16 9.120 -1.941 6.698 1.00 1.00 H new ATOM 0 HG12 VAL A 16 7.784 -0.765 6.713 1.00 1.00 H new ATOM 0 HG13 VAL A 16 9.247 -0.462 7.680 1.00 1.00 H new ATOM 0 HG21 VAL A 16 9.622 -3.302 8.724 1.00 1.00 H new ATOM 0 HG22 VAL A 16 9.727 -1.822 9.706 1.00 1.00 H new ATOM 0 HG23 VAL A 16 8.628 -3.135 10.191 1.00 1.00 H new ATOM 224 N CYS A 17 5.086 -1.099 8.203 1.00 1.00 N ATOM 225 CA CYS A 17 3.877 -0.676 7.428 1.00 1.00 C ATOM 226 C CYS A 17 3.170 0.416 8.203 1.00 1.00 C ATOM 227 O CYS A 17 2.765 1.421 7.658 1.00 1.00 O ATOM 228 CB CYS A 17 3.024 -1.921 7.280 1.00 1.00 C ATOM 229 SG CYS A 17 1.411 -1.959 6.461 1.00 1.00 S ATOM 0 H CYS A 17 5.123 -2.104 8.376 1.00 1.00 H new ATOM 0 HA CYS A 17 4.111 -0.272 6.443 1.00 1.00 H new ATOM 0 HB2 CYS A 17 3.644 -2.653 6.763 1.00 1.00 H new ATOM 0 HB3 CYS A 17 2.860 -2.298 8.290 1.00 1.00 H new ATOM 234 N LYS A 18 3.050 0.167 9.480 1.00 1.00 N ATOM 235 CA LYS A 18 2.383 1.145 10.380 1.00 1.00 C ATOM 236 C LYS A 18 3.057 2.515 10.334 1.00 1.00 C ATOM 237 O LYS A 18 2.388 3.528 10.294 1.00 1.00 O ATOM 238 CB LYS A 18 2.398 0.548 11.792 1.00 1.00 C ATOM 239 CG LYS A 18 1.597 1.401 12.783 1.00 1.00 C ATOM 240 CD LYS A 18 0.114 1.409 12.362 1.00 1.00 C ATOM 241 CE LYS A 18 -0.672 2.178 13.399 1.00 1.00 C ATOM 242 NZ LYS A 18 -2.110 2.218 13.015 1.00 1.00 N ATOM 0 H LYS A 18 3.389 -0.679 9.939 1.00 1.00 H new ATOM 0 HA LYS A 18 1.357 1.316 10.054 1.00 1.00 H new ATOM 0 HB2 LYS A 18 1.985 -0.460 11.764 1.00 1.00 H new ATOM 0 HB3 LYS A 18 3.428 0.461 12.138 1.00 1.00 H new ATOM 0 HG2 LYS A 18 1.699 1.000 13.791 1.00 1.00 H new ATOM 0 HG3 LYS A 18 1.987 2.419 12.804 1.00 1.00 H new ATOM 0 HD2 LYS A 18 0.001 1.871 11.381 1.00 1.00 H new ATOM 0 HD3 LYS A 18 -0.262 0.389 12.280 1.00 1.00 H new ATOM 0 HE2 LYS A 18 -0.560 1.708 14.376 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -0.281 3.192 13.487 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -2.599 2.945 13.575 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 -2.193 2.446 12.004 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 -2.544 1.291 13.198 1.00 1.00 H new ATOM 256 N LYS A 19 4.362 2.507 10.337 1.00 1.00 N ATOM 257 CA LYS A 19 5.117 3.793 10.290 1.00 1.00 C ATOM 258 C LYS A 19 4.987 4.464 8.910 1.00 1.00 C ATOM 259 O LYS A 19 4.819 5.665 8.812 1.00 1.00 O ATOM 260 CB LYS A 19 6.593 3.517 10.592 1.00 1.00 C ATOM 261 CG LYS A 19 6.722 3.046 12.062 1.00 1.00 C ATOM 262 CD LYS A 19 8.195 2.772 12.418 1.00 1.00 C ATOM 263 CE LYS A 19 9.002 4.085 12.382 1.00 1.00 C ATOM 264 NZ LYS A 19 10.405 3.817 12.789 1.00 1.00 N ATOM 0 H LYS A 19 4.939 1.666 10.370 1.00 1.00 H new ATOM 0 HA LYS A 19 4.700 4.470 11.035 1.00 1.00 H new ATOM 0 HB2 LYS A 19 6.980 2.755 9.916 1.00 1.00 H new ATOM 0 HB3 LYS A 19 7.186 4.417 10.431 1.00 1.00 H new ATOM 0 HG2 LYS A 19 6.317 3.806 12.730 1.00 1.00 H new ATOM 0 HG3 LYS A 19 6.132 2.142 12.213 1.00 1.00 H new ATOM 0 HD2 LYS A 19 8.260 2.323 13.409 1.00 1.00 H new ATOM 0 HD3 LYS A 19 8.620 2.056 11.715 1.00 1.00 H new ATOM 0 HE2 LYS A 19 8.978 4.511 11.379 1.00 1.00 H new ATOM 0 HE3 LYS A 19 8.552 4.819 13.051 1.00 1.00 H new ATOM 0 HZ1 LYS A 19 10.949 4.703 12.765 1.00 1.00 H new ATOM 0 HZ2 LYS A 19 10.418 3.429 13.754 1.00 1.00 H new ATOM 0 HZ3 LYS A 19 10.831 3.131 12.134 1.00 1.00 H new ATOM 278 N LEU A 20 5.066 3.650 7.890 1.00 1.00 N ATOM 279 CA LEU A 20 4.974 4.096 6.485 1.00 1.00 C ATOM 280 C LEU A 20 3.634 4.581 5.927 1.00 1.00 C ATOM 281 O LEU A 20 3.553 5.687 5.424 1.00 1.00 O ATOM 282 CB LEU A 20 5.489 2.931 5.650 1.00 1.00 C ATOM 283 CG LEU A 20 6.969 2.591 5.953 1.00 1.00 C ATOM 284 CD1 LEU A 20 7.326 1.321 5.162 1.00 1.00 C ATOM 285 CD2 LEU A 20 7.896 3.739 5.508 1.00 1.00 C ATOM 0 H LEU A 20 5.197 2.644 7.991 1.00 1.00 H new ATOM 0 HA LEU A 20 5.557 5.016 6.438 1.00 1.00 H new ATOM 0 HB2 LEU A 20 4.872 2.052 5.839 1.00 1.00 H new ATOM 0 HB3 LEU A 20 5.385 3.172 4.592 1.00 1.00 H new ATOM 0 HG LEU A 20 7.100 2.442 7.025 1.00 1.00 H new ATOM 0 HD11 LEU A 20 8.365 1.053 5.353 1.00 1.00 H new ATOM 0 HD12 LEU A 20 6.677 0.503 5.475 1.00 1.00 H new ATOM 0 HD13 LEU A 20 7.189 1.506 4.096 1.00 1.00 H new ATOM 0 HD21 LEU A 20 8.931 3.478 5.731 1.00 1.00 H new ATOM 0 HD22 LEU A 20 7.785 3.901 4.436 1.00 1.00 H new ATOM 0 HD23 LEU A 20 7.629 4.651 6.042 1.00 1.00 H new ATOM 297 N PHE A 21 2.621 3.762 6.025 1.00 1.00 N ATOM 298 CA PHE A 21 1.285 4.097 5.518 1.00 1.00 C ATOM 299 C PHE A 21 0.347 4.499 6.646 1.00 1.00 C ATOM 300 O PHE A 21 -0.401 5.443 6.515 1.00 1.00 O ATOM 301 CB PHE A 21 0.866 2.845 4.792 1.00 1.00 C ATOM 302 CG PHE A 21 1.942 2.483 3.740 1.00 1.00 C ATOM 303 CD1 PHE A 21 3.020 1.703 4.108 1.00 1.00 C ATOM 304 CD2 PHE A 21 1.867 2.945 2.442 1.00 1.00 C ATOM 305 CE1 PHE A 21 4.006 1.385 3.206 1.00 1.00 C ATOM 306 CE2 PHE A 21 2.857 2.627 1.533 1.00 1.00 C ATOM 307 CZ PHE A 21 3.928 1.846 1.919 1.00 1.00 C ATOM 0 H PHE A 21 2.682 2.840 6.456 1.00 1.00 H new ATOM 0 HA PHE A 21 1.268 4.964 4.858 1.00 1.00 H new ATOM 0 HB2 PHE A 21 0.741 2.025 5.499 1.00 1.00 H new ATOM 0 HB3 PHE A 21 -0.098 2.997 4.306 1.00 1.00 H new ATOM 0 HD1 PHE A 21 3.089 1.337 5.122 1.00 1.00 H new ATOM 0 HD2 PHE A 21 1.032 3.557 2.136 1.00 1.00 H new ATOM 0 HE1 PHE A 21 4.841 0.772 3.511 1.00 1.00 H new ATOM 0 HE2 PHE A 21 2.793 2.990 0.518 1.00 1.00 H new ATOM 0 HZ PHE A 21 4.702 1.599 1.208 1.00 1.00 H new ATOM 317 N GLY A 22 0.434 3.761 7.718 1.00 1.00 N ATOM 318 CA GLY A 22 -0.411 4.026 8.910 1.00 1.00 C ATOM 319 C GLY A 22 -1.167 2.768 9.321 1.00 1.00 C ATOM 320 O GLY A 22 -2.076 2.862 10.124 1.00 1.00 O ATOM 0 H GLY A 22 1.070 2.969 7.817 1.00 1.00 H new ATOM 0 HA2 GLY A 22 0.213 4.368 9.736 1.00 1.00 H new ATOM 0 HA3 GLY A 22 -1.118 4.826 8.691 1.00 1.00 H new ATOM 324 N THR A 23 -0.783 1.637 8.770 1.00 1.00 N ATOM 325 CA THR A 23 -1.499 0.366 9.152 1.00 1.00 C ATOM 326 C THR A 23 -0.524 -0.691 9.635 1.00 1.00 C ATOM 327 O THR A 23 0.625 -0.720 9.276 1.00 1.00 O ATOM 328 CB THR A 23 -2.317 -0.147 7.940 1.00 1.00 C ATOM 329 OG1 THR A 23 -2.802 -1.430 8.312 1.00 1.00 O ATOM 330 CG2 THR A 23 -1.489 -0.385 6.679 1.00 1.00 C ATOM 0 H THR A 23 -0.028 1.535 8.092 1.00 1.00 H new ATOM 0 HA THR A 23 -2.178 0.579 9.978 1.00 1.00 H new ATOM 0 HB THR A 23 -3.072 0.606 7.714 1.00 1.00 H new ATOM 0 HG1 THR A 23 -3.458 -1.736 7.651 1.00 1.00 H new ATOM 0 HG21 THR A 23 -2.138 -0.743 5.880 1.00 1.00 H new ATOM 0 HG22 THR A 23 -1.016 0.548 6.373 1.00 1.00 H new ATOM 0 HG23 THR A 23 -0.721 -1.131 6.884 1.00 1.00 H new ATOM 338 N TYR A 24 -1.072 -1.563 10.433 1.00 1.00 N ATOM 339 CA TYR A 24 -0.271 -2.679 11.029 1.00 1.00 C ATOM 340 C TYR A 24 -0.542 -3.985 10.274 1.00 1.00 C ATOM 341 O TYR A 24 -0.605 -5.055 10.849 1.00 1.00 O ATOM 342 CB TYR A 24 -0.690 -2.737 12.528 1.00 1.00 C ATOM 343 CG TYR A 24 0.518 -2.969 13.441 1.00 1.00 C ATOM 344 CD1 TYR A 24 0.977 -4.236 13.735 1.00 1.00 C ATOM 345 CD2 TYR A 24 1.178 -1.884 13.977 1.00 1.00 C ATOM 346 CE1 TYR A 24 2.076 -4.407 14.549 1.00 1.00 C ATOM 347 CE2 TYR A 24 2.276 -2.052 14.791 1.00 1.00 C ATOM 348 CZ TYR A 24 2.732 -3.316 15.082 1.00 1.00 C ATOM 349 OH TYR A 24 3.832 -3.489 15.895 1.00 1.00 O ATOM 0 H TYR A 24 -2.055 -1.553 10.704 1.00 1.00 H new ATOM 0 HA TYR A 24 0.805 -2.521 10.950 1.00 1.00 H new ATOM 0 HB2 TYR A 24 -1.183 -1.805 12.805 1.00 1.00 H new ATOM 0 HB3 TYR A 24 -1.416 -3.537 12.673 1.00 1.00 H new ATOM 0 HD1 TYR A 24 0.473 -5.099 13.325 1.00 1.00 H new ATOM 0 HD2 TYR A 24 0.829 -0.886 13.755 1.00 1.00 H new ATOM 0 HE1 TYR A 24 2.427 -5.404 14.772 1.00 1.00 H new ATOM 0 HE2 TYR A 24 2.780 -1.189 15.201 1.00 1.00 H new ATOM 0 HH TYR A 24 4.169 -2.614 16.180 1.00 1.00 H new ATOM 359 N ARG A 25 -0.695 -3.830 8.982 1.00 1.00 N ATOM 360 CA ARG A 25 -0.963 -4.942 8.064 1.00 1.00 C ATOM 361 C ARG A 25 0.074 -4.939 6.911 1.00 1.00 C ATOM 362 O ARG A 25 -0.235 -4.678 5.766 1.00 1.00 O ATOM 363 CB ARG A 25 -2.424 -4.683 7.666 1.00 1.00 C ATOM 364 CG ARG A 25 -2.847 -5.639 6.607 1.00 1.00 C ATOM 365 CD ARG A 25 -4.379 -5.627 6.443 1.00 1.00 C ATOM 366 NE ARG A 25 -4.823 -4.227 6.155 1.00 1.00 N ATOM 367 CZ ARG A 25 -5.416 -3.937 5.029 1.00 1.00 C ATOM 368 NH1 ARG A 25 -6.524 -4.547 4.709 1.00 1.00 N ATOM 369 NH2 ARG A 25 -4.880 -3.036 4.257 1.00 1.00 N ATOM 0 H ARG A 25 -0.639 -2.923 8.519 1.00 1.00 H new ATOM 0 HA ARG A 25 -0.855 -5.947 8.472 1.00 1.00 H new ATOM 0 HB2 ARG A 25 -3.070 -4.787 8.538 1.00 1.00 H new ATOM 0 HB3 ARG A 25 -2.535 -3.660 7.307 1.00 1.00 H new ATOM 0 HG2 ARG A 25 -2.373 -5.375 5.662 1.00 1.00 H new ATOM 0 HG3 ARG A 25 -2.511 -6.644 6.862 1.00 1.00 H new ATOM 0 HD2 ARG A 25 -4.677 -6.292 5.632 1.00 1.00 H new ATOM 0 HD3 ARG A 25 -4.858 -5.996 7.350 1.00 1.00 H new ATOM 0 HE ARG A 25 -4.661 -3.493 6.845 1.00 1.00 H new ATOM 0 HH11 ARG A 25 -6.921 -5.245 5.337 1.00 1.00 H new ATOM 0 HH12 ARG A 25 -6.993 -4.325 3.831 1.00 1.00 H new ATOM 0 HH21 ARG A 25 -4.015 -2.574 4.537 1.00 1.00 H new ATOM 0 HH22 ARG A 25 -5.325 -2.793 3.372 1.00 1.00 H new ATOM 383 N GLY A 26 1.306 -5.225 7.259 1.00 1.00 N ATOM 384 CA GLY A 26 2.417 -5.265 6.269 1.00 1.00 C ATOM 385 C GLY A 26 3.063 -6.640 6.301 1.00 1.00 C ATOM 386 O GLY A 26 3.166 -7.281 7.330 1.00 1.00 O ATOM 0 H GLY A 26 1.590 -5.437 8.215 1.00 1.00 H new ATOM 0 HA2 GLY A 26 2.038 -5.051 5.270 1.00 1.00 H new ATOM 0 HA3 GLY A 26 3.155 -4.497 6.501 1.00 1.00 H new ATOM 390 N LYS A 27 3.492 -7.025 5.138 1.00 1.00 N ATOM 391 CA LYS A 27 4.153 -8.355 4.930 1.00 1.00 C ATOM 392 C LYS A 27 5.568 -8.240 4.362 1.00 1.00 C ATOM 393 O LYS A 27 6.057 -7.164 4.087 1.00 1.00 O ATOM 394 CB LYS A 27 3.271 -9.207 3.967 1.00 1.00 C ATOM 395 CG LYS A 27 2.101 -9.942 4.688 1.00 1.00 C ATOM 396 CD LYS A 27 1.135 -8.968 5.389 1.00 1.00 C ATOM 397 CE LYS A 27 -0.120 -9.713 5.841 1.00 1.00 C ATOM 398 NZ LYS A 27 -1.060 -8.748 6.480 1.00 1.00 N ATOM 0 H LYS A 27 3.413 -6.461 4.292 1.00 1.00 H new ATOM 0 HA LYS A 27 4.246 -8.832 5.906 1.00 1.00 H new ATOM 0 HB2 LYS A 27 2.861 -8.559 3.193 1.00 1.00 H new ATOM 0 HB3 LYS A 27 3.900 -9.943 3.466 1.00 1.00 H new ATOM 0 HG2 LYS A 27 1.548 -10.537 3.962 1.00 1.00 H new ATOM 0 HG3 LYS A 27 2.510 -10.635 5.423 1.00 1.00 H new ATOM 0 HD2 LYS A 27 1.626 -8.511 6.248 1.00 1.00 H new ATOM 0 HD3 LYS A 27 0.864 -8.160 4.710 1.00 1.00 H new ATOM 0 HE2 LYS A 27 -0.598 -10.195 4.988 1.00 1.00 H new ATOM 0 HE3 LYS A 27 0.145 -10.502 6.545 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 -1.787 -9.270 7.010 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 -0.534 -8.130 7.131 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 -1.516 -8.169 5.746 1.00 1.00 H new ATOM 412 N CYS A 28 6.176 -9.388 4.216 1.00 1.00 N ATOM 413 CA CYS A 28 7.557 -9.512 3.679 1.00 1.00 C ATOM 414 C CYS A 28 7.547 -10.324 2.383 1.00 1.00 C ATOM 415 O CYS A 28 7.254 -11.503 2.385 1.00 1.00 O ATOM 416 CB CYS A 28 8.366 -10.178 4.751 1.00 1.00 C ATOM 417 SG CYS A 28 10.102 -10.577 4.434 1.00 1.00 S ATOM 0 H CYS A 28 5.748 -10.282 4.459 1.00 1.00 H new ATOM 0 HA CYS A 28 7.987 -8.542 3.430 1.00 1.00 H new ATOM 0 HB2 CYS A 28 8.333 -9.537 5.632 1.00 1.00 H new ATOM 0 HB3 CYS A 28 7.860 -11.107 5.014 1.00 1.00 H new ATOM 422 N MET A 29 7.872 -9.640 1.317 1.00 1.00 N ATOM 423 CA MET A 29 7.913 -10.266 -0.034 1.00 1.00 C ATOM 424 C MET A 29 9.176 -9.781 -0.729 1.00 1.00 C ATOM 425 O MET A 29 9.533 -8.625 -0.605 1.00 1.00 O ATOM 426 CB MET A 29 6.654 -9.850 -0.822 1.00 1.00 C ATOM 427 CG MET A 29 5.424 -10.525 -0.187 1.00 1.00 C ATOM 428 SD MET A 29 3.817 -10.286 -0.990 1.00 1.00 S ATOM 429 CE MET A 29 2.842 -9.878 0.472 1.00 1.00 C ATOM 0 H MET A 29 8.116 -8.650 1.329 1.00 1.00 H new ATOM 0 HA MET A 29 7.927 -11.354 0.032 1.00 1.00 H new ATOM 0 HB2 MET A 29 6.540 -8.766 -0.806 1.00 1.00 H new ATOM 0 HB3 MET A 29 6.749 -10.145 -1.867 1.00 1.00 H new ATOM 0 HG2 MET A 29 5.618 -11.597 -0.139 1.00 1.00 H new ATOM 0 HG3 MET A 29 5.341 -10.170 0.840 1.00 1.00 H new ATOM 0 HE1 MET A 29 1.846 -9.556 0.167 1.00 1.00 H new ATOM 0 HE2 MET A 29 2.760 -10.757 1.111 1.00 1.00 H new ATOM 0 HE3 MET A 29 3.330 -9.074 1.022 1.00 1.00 H new ATOM 439 N ASN A 30 9.799 -10.681 -1.452 1.00 1.00 N ATOM 440 CA ASN A 30 11.066 -10.367 -2.198 1.00 1.00 C ATOM 441 C ASN A 30 11.994 -9.641 -1.208 1.00 1.00 C ATOM 442 O ASN A 30 12.488 -8.561 -1.464 1.00 1.00 O ATOM 443 CB ASN A 30 10.729 -9.463 -3.415 1.00 1.00 C ATOM 444 CG ASN A 30 9.727 -10.174 -4.336 1.00 1.00 C ATOM 445 OD1 ASN A 30 8.605 -10.452 -3.963 1.00 1.00 O ATOM 446 ND2 ASN A 30 10.095 -10.489 -5.547 1.00 1.00 N ATOM 0 H ASN A 30 9.477 -11.643 -1.560 1.00 1.00 H new ATOM 0 HA ASN A 30 11.552 -11.266 -2.577 1.00 1.00 H new ATOM 0 HB2 ASN A 30 10.311 -8.517 -3.071 1.00 1.00 H new ATOM 0 HB3 ASN A 30 11.639 -9.228 -3.967 1.00 1.00 H new ATOM 0 HD21 ASN A 30 9.443 -10.964 -6.171 1.00 1.00 H new ATOM 0 HD22 ASN A 30 11.035 -10.260 -5.870 1.00 1.00 H new ATOM 453 N SER A 31 12.176 -10.318 -0.096 1.00 1.00 N ATOM 454 CA SER A 31 13.021 -9.855 1.047 1.00 1.00 C ATOM 455 C SER A 31 12.908 -8.346 1.328 1.00 1.00 C ATOM 456 O SER A 31 13.851 -7.727 1.782 1.00 1.00 O ATOM 457 CB SER A 31 14.497 -10.243 0.752 1.00 1.00 C ATOM 458 OG SER A 31 14.853 -9.519 -0.409 1.00 1.00 O ATOM 0 H SER A 31 11.744 -11.227 0.069 1.00 1.00 H new ATOM 0 HA SER A 31 12.658 -10.347 1.949 1.00 1.00 H new ATOM 0 HB2 SER A 31 15.145 -9.985 1.589 1.00 1.00 H new ATOM 0 HB3 SER A 31 14.596 -11.316 0.591 1.00 1.00 H new ATOM 0 HG SER A 31 15.782 -9.721 -0.648 1.00 1.00 H new ATOM 464 N LYS A 32 11.743 -7.810 1.047 1.00 1.00 N ATOM 465 CA LYS A 32 11.477 -6.354 1.265 1.00 1.00 C ATOM 466 C LYS A 32 10.104 -6.231 1.905 1.00 1.00 C ATOM 467 O LYS A 32 9.263 -7.085 1.705 1.00 1.00 O ATOM 468 CB LYS A 32 11.508 -5.604 -0.069 1.00 1.00 C ATOM 469 CG LYS A 32 12.976 -5.515 -0.562 1.00 1.00 C ATOM 470 CD LYS A 32 13.069 -4.719 -1.884 1.00 1.00 C ATOM 471 CE LYS A 32 12.722 -3.238 -1.641 1.00 1.00 C ATOM 472 NZ LYS A 32 12.865 -2.462 -2.906 1.00 1.00 N ATOM 0 H LYS A 32 10.952 -8.331 0.669 1.00 1.00 H new ATOM 0 HA LYS A 32 12.240 -5.919 1.910 1.00 1.00 H new ATOM 0 HB2 LYS A 32 10.894 -6.121 -0.806 1.00 1.00 H new ATOM 0 HB3 LYS A 32 11.089 -4.605 0.051 1.00 1.00 H new ATOM 0 HG2 LYS A 32 13.591 -5.035 0.200 1.00 1.00 H new ATOM 0 HG3 LYS A 32 13.376 -6.518 -0.709 1.00 1.00 H new ATOM 0 HD2 LYS A 32 14.075 -4.801 -2.296 1.00 1.00 H new ATOM 0 HD3 LYS A 32 12.387 -5.143 -2.621 1.00 1.00 H new ATOM 0 HE2 LYS A 32 11.702 -3.153 -1.267 1.00 1.00 H new ATOM 0 HE3 LYS A 32 13.378 -2.824 -0.875 1.00 1.00 H new ATOM 0 HZ1 LYS A 32 13.325 -1.551 -2.705 1.00 1.00 H new ATOM 0 HZ2 LYS A 32 13.445 -3.001 -3.580 1.00 1.00 H new ATOM 0 HZ3 LYS A 32 11.925 -2.291 -3.317 1.00 1.00 H new ATOM 486 N CYS A 33 9.893 -5.179 2.656 1.00 1.00 N ATOM 487 CA CYS A 33 8.558 -5.036 3.303 1.00 1.00 C ATOM 488 C CYS A 33 7.443 -4.678 2.322 1.00 1.00 C ATOM 489 O CYS A 33 7.693 -4.252 1.211 1.00 1.00 O ATOM 490 CB CYS A 33 8.673 -3.973 4.394 1.00 1.00 C ATOM 491 SG CYS A 33 7.513 -4.169 5.763 1.00 1.00 S ATOM 0 H CYS A 33 10.565 -4.435 2.844 1.00 1.00 H new ATOM 0 HA CYS A 33 8.279 -6.002 3.722 1.00 1.00 H new ATOM 0 HB2 CYS A 33 9.688 -3.987 4.791 1.00 1.00 H new ATOM 0 HB3 CYS A 33 8.521 -2.992 3.944 1.00 1.00 H new ATOM 496 N ARG A 34 6.231 -4.877 2.767 1.00 1.00 N ATOM 497 CA ARG A 34 5.047 -4.565 1.942 1.00 1.00 C ATOM 498 C ARG A 34 3.985 -4.108 2.932 1.00 1.00 C ATOM 499 O ARG A 34 3.996 -4.507 4.080 1.00 1.00 O ATOM 500 CB ARG A 34 4.612 -5.820 1.216 1.00 1.00 C ATOM 501 CG ARG A 34 3.642 -5.440 0.123 1.00 1.00 C ATOM 502 CD ARG A 34 3.225 -6.690 -0.623 1.00 1.00 C ATOM 503 NE ARG A 34 2.428 -6.223 -1.782 1.00 1.00 N ATOM 504 CZ ARG A 34 1.182 -6.586 -1.917 1.00 1.00 C ATOM 505 NH1 ARG A 34 0.259 -5.893 -1.311 1.00 1.00 N ATOM 506 NH2 ARG A 34 0.904 -7.629 -2.652 1.00 1.00 N ATOM 0 H ARG A 34 6.016 -5.252 3.691 1.00 1.00 H new ATOM 0 HA ARG A 34 5.236 -3.801 1.188 1.00 1.00 H new ATOM 0 HB2 ARG A 34 5.477 -6.330 0.792 1.00 1.00 H new ATOM 0 HB3 ARG A 34 4.142 -6.515 1.912 1.00 1.00 H new ATOM 0 HG2 ARG A 34 2.768 -4.947 0.550 1.00 1.00 H new ATOM 0 HG3 ARG A 34 4.106 -4.730 -0.562 1.00 1.00 H new ATOM 0 HD2 ARG A 34 4.096 -7.258 -0.951 1.00 1.00 H new ATOM 0 HD3 ARG A 34 2.637 -7.349 0.016 1.00 1.00 H new ATOM 0 HE ARG A 34 2.856 -5.614 -2.479 1.00 1.00 H new ATOM 0 HH11 ARG A 34 0.517 -5.085 -0.745 1.00 1.00 H new ATOM 0 HH12 ARG A 34 -0.721 -6.159 -1.403 1.00 1.00 H new ATOM 0 HH21 ARG A 34 1.655 -8.145 -3.109 1.00 1.00 H new ATOM 0 HH22 ARG A 34 -0.064 -7.927 -2.769 1.00 1.00 H new ATOM 520 N CYS A 35 3.109 -3.289 2.436 1.00 1.00 N ATOM 521 CA CYS A 35 1.995 -2.745 3.269 1.00 1.00 C ATOM 522 C CYS A 35 0.714 -2.802 2.438 1.00 1.00 C ATOM 523 O CYS A 35 0.773 -2.765 1.224 1.00 1.00 O ATOM 524 CB CYS A 35 2.341 -1.306 3.656 1.00 1.00 C ATOM 525 SG CYS A 35 1.400 -0.560 5.007 1.00 1.00 S ATOM 0 H CYS A 35 3.113 -2.964 1.469 1.00 1.00 H new ATOM 0 HA CYS A 35 1.851 -3.324 4.181 1.00 1.00 H new ATOM 0 HB2 CYS A 35 3.397 -1.274 3.923 1.00 1.00 H new ATOM 0 HB3 CYS A 35 2.216 -0.680 2.772 1.00 1.00 H new ATOM 530 N TYR A 36 -0.402 -2.881 3.102 1.00 1.00 N ATOM 531 CA TYR A 36 -1.712 -2.948 2.388 1.00 1.00 C ATOM 532 C TYR A 36 -2.509 -1.660 2.655 1.00 1.00 C ATOM 533 O TYR A 36 -2.081 -0.815 3.416 1.00 1.00 O ATOM 534 CB TYR A 36 -2.469 -4.185 2.911 1.00 1.00 C ATOM 535 CG TYR A 36 -1.700 -5.518 2.717 1.00 1.00 C ATOM 536 CD1 TYR A 36 -0.593 -5.650 1.891 1.00 1.00 C ATOM 537 CD2 TYR A 36 -2.127 -6.636 3.405 1.00 1.00 C ATOM 538 CE1 TYR A 36 0.052 -6.855 1.767 1.00 1.00 C ATOM 539 CE2 TYR A 36 -1.474 -7.841 3.278 1.00 1.00 C ATOM 540 CZ TYR A 36 -0.373 -7.959 2.459 1.00 1.00 C ATOM 541 OH TYR A 36 0.271 -9.168 2.332 1.00 1.00 O ATOM 0 H TYR A 36 -0.467 -2.902 4.120 1.00 1.00 H new ATOM 0 HA TYR A 36 -1.568 -3.035 1.311 1.00 1.00 H new ATOM 0 HB2 TYR A 36 -2.679 -4.049 3.972 1.00 1.00 H new ATOM 0 HB3 TYR A 36 -3.430 -4.253 2.402 1.00 1.00 H new ATOM 0 HD1 TYR A 36 -0.234 -4.794 1.339 1.00 1.00 H new ATOM 0 HD2 TYR A 36 -2.988 -6.564 4.054 1.00 1.00 H new ATOM 0 HE1 TYR A 36 0.908 -6.935 1.114 1.00 1.00 H new ATOM 0 HE2 TYR A 36 -1.828 -8.702 3.826 1.00 1.00 H new ATOM 0 HH TYR A 36 -0.387 -9.871 2.149 1.00 1.00 H new ATOM 551 N SER A 37 -3.647 -1.557 2.011 1.00 1.00 N ATOM 552 CA SER A 37 -4.532 -0.361 2.170 1.00 1.00 C ATOM 553 C SER A 37 -5.925 -0.774 2.685 1.00 1.00 C ATOM 554 O SER A 37 -6.303 -0.236 3.711 1.00 1.00 O ATOM 555 CB SER A 37 -4.635 0.339 0.794 1.00 1.00 C ATOM 556 OG SER A 37 -5.091 -0.645 -0.107 1.00 1.00 O ATOM 557 OXT SER A 37 -6.539 -1.605 2.032 1.00 1.00 O ATOM 0 H SER A 37 -4.006 -2.265 1.370 1.00 1.00 H new ATOM 0 HA SER A 37 -4.110 0.323 2.906 1.00 1.00 H new ATOM 0 HB2 SER A 37 -5.326 1.181 0.835 1.00 1.00 H new ATOM 0 HB3 SER A 37 -3.668 0.735 0.484 1.00 1.00 H new ATOM 0 HG SER A 37 -5.695 -1.260 0.359 1.00 1.00 H new TER 563 SER A 37