USER MOD reduce.3.24.130724 H: found=0, std=0, add=274, rem=0, adj=16 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 10 SER OG : rot 130:sc= 0.35 USER MOD Set 1.2: A 27 LYS NZ :NH3+ -150:sc= 0 (180deg=-0.61) USER MOD Set 2.1: A 8 SER OG : rot 180:sc= -0.086 USER MOD Set 2.2: A 12 GLN : amide:sc= -3.58! C(o=-3.7!,f=-4.3!) USER MOD Set 3.1: A 6 SER OG : rot 35:sc= 0.533 USER MOD Set 3.2: A 31 SER OG : rot -49:sc= 0.544 USER MOD Single : A 1 PCA N :NH3+ -91:sc= 0.359 (180deg=-0.447) USER MOD Single : A 3 THR OG1 : rot -55:sc= 0.318 USER MOD Single : A 4 ASN : amide:sc= -0.34 X(o=-0.34,f=-0.34) USER MOD Single : A 11 SER OG : rot 180:sc= -0.063 USER MOD Single : A 18 LYS NZ :NH3+ -167:sc=-0.000541 (180deg=-0.168) USER MOD Single : A 19 LYS NZ :NH3+ 162:sc= -0.0368 (180deg=-0.404) USER MOD Single : A 23 THR OG1 : rot 87:sc= 1.82 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 MET CE :methyl 145:sc= -0.364 (180deg=-2.96!) USER MOD Single : A 30 ASN : amide:sc= -1.96 K(o=-2,f=-3) USER MOD Single : A 32 LYS NZ :NH3+ -171:sc= 0.0961 (180deg=0.0716) USER MOD Single : A 36 TYR OH : rot 30:sc= -0.806 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 1.250 -0.479 0.278 1.00 1.00 N HETATM 2 CA PCA A 1 1.686 -0.832 -1.079 1.00 1.00 C HETATM 3 CB PCA A 1 1.818 0.563 -1.710 1.00 1.00 C HETATM 4 CG PCA A 1 0.588 1.255 -1.069 1.00 1.00 C HETATM 5 CD PCA A 1 0.636 0.658 0.334 1.00 1.00 C HETATM 6 OE PCA A 1 0.169 1.182 1.326 1.00 1.00 O HETATM 7 C PCA A 1 2.918 -1.657 -0.841 1.00 1.00 C HETATM 8 O PCA A 1 2.850 -2.729 -0.284 1.00 1.00 O HETATM 0 H2 PCA A 1 0.584 -1.198 0.627 1.00 1.00 H new HETATM 0 HA PCA A 1 1.075 -1.432 -1.753 1.00 1.00 H new HETATM 0 HB2 PCA A 1 2.756 1.053 -1.450 1.00 1.00 H new HETATM 0 HB3 PCA A 1 1.763 0.537 -2.798 1.00 1.00 H new HETATM 0 HG2 PCA A 1 0.680 2.341 -1.061 1.00 1.00 H new HETATM 0 HG3 PCA A 1 -0.340 1.018 -1.590 1.00 1.00 H new ATOM 15 N PHE A 2 3.994 -1.123 -1.291 1.00 1.00 N ATOM 16 CA PHE A 2 5.315 -1.751 -1.150 1.00 1.00 C ATOM 17 C PHE A 2 6.170 -0.778 -0.340 1.00 1.00 C ATOM 18 O PHE A 2 5.790 0.346 -0.113 1.00 1.00 O ATOM 19 CB PHE A 2 5.870 -1.967 -2.537 1.00 1.00 C ATOM 20 CG PHE A 2 5.869 -3.468 -2.867 1.00 1.00 C ATOM 21 CD1 PHE A 2 6.507 -4.373 -2.033 1.00 1.00 C ATOM 22 CD2 PHE A 2 5.235 -3.945 -4.000 1.00 1.00 C ATOM 23 CE1 PHE A 2 6.511 -5.721 -2.322 1.00 1.00 C ATOM 24 CE2 PHE A 2 5.240 -5.294 -4.292 1.00 1.00 C ATOM 25 CZ PHE A 2 5.877 -6.183 -3.453 1.00 1.00 C ATOM 0 H PHE A 2 4.014 -0.227 -1.778 1.00 1.00 H new ATOM 0 HA PHE A 2 5.285 -2.715 -0.643 1.00 1.00 H new ATOM 0 HB2 PHE A 2 5.271 -1.424 -3.268 1.00 1.00 H new ATOM 0 HB3 PHE A 2 6.884 -1.572 -2.599 1.00 1.00 H new ATOM 0 HD1 PHE A 2 7.008 -4.017 -1.145 1.00 1.00 H new ATOM 0 HD2 PHE A 2 4.732 -3.256 -4.662 1.00 1.00 H new ATOM 0 HE1 PHE A 2 7.011 -6.414 -1.662 1.00 1.00 H new ATOM 0 HE2 PHE A 2 4.743 -5.654 -5.181 1.00 1.00 H new ATOM 0 HZ PHE A 2 5.879 -7.238 -3.682 1.00 1.00 H new ATOM 35 N THR A 3 7.307 -1.264 0.059 1.00 1.00 N ATOM 36 CA THR A 3 8.250 -0.427 0.866 1.00 1.00 C ATOM 37 C THR A 3 9.618 -0.456 0.202 1.00 1.00 C ATOM 38 O THR A 3 9.787 -1.033 -0.846 1.00 1.00 O ATOM 39 CB THR A 3 8.321 -0.992 2.305 1.00 1.00 C ATOM 40 OG1 THR A 3 8.959 -2.249 2.170 1.00 1.00 O ATOM 41 CG2 THR A 3 6.889 -1.311 2.839 1.00 1.00 C ATOM 0 H THR A 3 7.632 -2.211 -0.137 1.00 1.00 H new ATOM 0 HA THR A 3 7.905 0.606 0.916 1.00 1.00 H new ATOM 0 HB THR A 3 8.819 -0.286 2.969 1.00 1.00 H new ATOM 0 HG1 THR A 3 8.472 -2.795 1.518 1.00 1.00 H new ATOM 0 HG21 THR A 3 6.958 -1.707 3.852 1.00 1.00 H new ATOM 0 HG22 THR A 3 6.292 -0.399 2.846 1.00 1.00 H new ATOM 0 HG23 THR A 3 6.416 -2.050 2.192 1.00 1.00 H new ATOM 49 N ASN A 4 10.547 0.174 0.858 1.00 1.00 N ATOM 50 CA ASN A 4 11.942 0.235 0.331 1.00 1.00 C ATOM 51 C ASN A 4 12.940 -0.296 1.358 1.00 1.00 C ATOM 52 O ASN A 4 14.106 0.043 1.315 1.00 1.00 O ATOM 53 CB ASN A 4 12.216 1.697 -0.001 1.00 1.00 C ATOM 54 CG ASN A 4 13.512 1.843 -0.811 1.00 1.00 C ATOM 55 OD1 ASN A 4 13.640 1.329 -1.904 1.00 1.00 O ATOM 56 ND2 ASN A 4 14.496 2.535 -0.310 1.00 1.00 N ATOM 0 H ASN A 4 10.402 0.655 1.746 1.00 1.00 H new ATOM 0 HA ASN A 4 12.053 -0.391 -0.555 1.00 1.00 H new ATOM 0 HB2 ASN A 4 11.380 2.108 -0.568 1.00 1.00 H new ATOM 0 HB3 ASN A 4 12.291 2.275 0.920 1.00 1.00 H new ATOM 0 HD21 ASN A 4 15.364 2.641 -0.835 1.00 1.00 H new ATOM 0 HD22 ASN A 4 14.398 2.971 0.607 1.00 1.00 H new ATOM 63 N VAL A 5 12.472 -1.131 2.255 1.00 1.00 N ATOM 64 CA VAL A 5 13.371 -1.699 3.284 1.00 1.00 C ATOM 65 C VAL A 5 13.354 -3.218 3.218 1.00 1.00 C ATOM 66 O VAL A 5 12.352 -3.811 2.871 1.00 1.00 O ATOM 67 CB VAL A 5 12.903 -1.232 4.647 1.00 1.00 C ATOM 68 CG1 VAL A 5 13.147 0.277 4.809 1.00 1.00 C ATOM 69 CG2 VAL A 5 11.405 -1.541 4.884 1.00 1.00 C ATOM 0 H VAL A 5 11.501 -1.439 2.311 1.00 1.00 H new ATOM 0 HA VAL A 5 14.392 -1.361 3.107 1.00 1.00 H new ATOM 0 HB VAL A 5 13.482 -1.781 5.390 1.00 1.00 H new ATOM 0 HG11 VAL A 5 12.805 0.597 5.793 1.00 1.00 H new ATOM 0 HG12 VAL A 5 14.212 0.486 4.709 1.00 1.00 H new ATOM 0 HG13 VAL A 5 12.597 0.819 4.040 1.00 1.00 H new ATOM 0 HG21 VAL A 5 11.113 -1.189 5.873 1.00 1.00 H new ATOM 0 HG22 VAL A 5 10.805 -1.036 4.127 1.00 1.00 H new ATOM 0 HG23 VAL A 5 11.241 -2.617 4.819 1.00 1.00 H new ATOM 79 N SER A 6 14.475 -3.795 3.559 1.00 1.00 N ATOM 80 CA SER A 6 14.589 -5.281 3.539 1.00 1.00 C ATOM 81 C SER A 6 13.769 -5.868 4.700 1.00 1.00 C ATOM 82 O SER A 6 13.562 -5.191 5.690 1.00 1.00 O ATOM 83 CB SER A 6 16.070 -5.669 3.685 1.00 1.00 C ATOM 84 OG SER A 6 16.075 -7.088 3.581 1.00 1.00 O ATOM 0 H SER A 6 15.318 -3.300 3.851 1.00 1.00 H new ATOM 0 HA SER A 6 14.204 -5.676 2.599 1.00 1.00 H new ATOM 0 HB2 SER A 6 16.680 -5.211 2.906 1.00 1.00 H new ATOM 0 HB3 SER A 6 16.475 -5.339 4.642 1.00 1.00 H new ATOM 0 HG SER A 6 15.385 -7.372 2.946 1.00 1.00 H new ATOM 90 N CYS A 7 13.329 -7.094 4.551 1.00 1.00 N ATOM 91 CA CYS A 7 12.531 -7.734 5.646 1.00 1.00 C ATOM 92 C CYS A 7 13.075 -9.105 6.004 1.00 1.00 C ATOM 93 O CYS A 7 13.692 -9.776 5.199 1.00 1.00 O ATOM 94 CB CYS A 7 11.072 -7.913 5.227 1.00 1.00 C ATOM 95 SG CYS A 7 10.733 -8.838 3.713 1.00 1.00 S ATOM 0 H CYS A 7 13.485 -7.675 3.727 1.00 1.00 H new ATOM 0 HA CYS A 7 12.602 -7.070 6.507 1.00 1.00 H new ATOM 0 HB2 CYS A 7 10.548 -8.407 6.045 1.00 1.00 H new ATOM 0 HB3 CYS A 7 10.631 -6.922 5.119 1.00 1.00 H new ATOM 100 N SER A 8 12.807 -9.456 7.233 1.00 1.00 N ATOM 101 CA SER A 8 13.226 -10.746 7.805 1.00 1.00 C ATOM 102 C SER A 8 11.952 -11.448 8.307 1.00 1.00 C ATOM 103 O SER A 8 12.002 -12.163 9.289 1.00 1.00 O ATOM 104 CB SER A 8 14.214 -10.433 8.933 1.00 1.00 C ATOM 105 OG SER A 8 13.582 -9.477 9.771 1.00 1.00 O ATOM 0 H SER A 8 12.290 -8.865 7.884 1.00 1.00 H new ATOM 0 HA SER A 8 13.720 -11.406 7.092 1.00 1.00 H new ATOM 0 HB2 SER A 8 14.462 -11.335 9.492 1.00 1.00 H new ATOM 0 HB3 SER A 8 15.148 -10.040 8.532 1.00 1.00 H new ATOM 0 HG SER A 8 14.180 -9.246 10.512 1.00 1.00 H new ATOM 111 N ALA A 9 10.874 -11.194 7.588 1.00 1.00 N ATOM 112 CA ALA A 9 9.486 -11.744 7.838 1.00 1.00 C ATOM 113 C ALA A 9 8.418 -10.642 7.842 1.00 1.00 C ATOM 114 O ALA A 9 8.713 -9.465 7.897 1.00 1.00 O ATOM 115 CB ALA A 9 9.359 -12.473 9.210 1.00 1.00 C ATOM 0 H ALA A 9 10.906 -10.579 6.775 1.00 1.00 H new ATOM 0 HA ALA A 9 9.327 -12.445 7.019 1.00 1.00 H new ATOM 0 HB1 ALA A 9 8.342 -12.845 9.332 1.00 1.00 H new ATOM 0 HB2 ALA A 9 10.058 -13.309 9.244 1.00 1.00 H new ATOM 0 HB3 ALA A 9 9.589 -11.775 10.015 1.00 1.00 H new ATOM 121 N SER A 10 7.191 -11.096 7.784 1.00 1.00 N ATOM 122 CA SER A 10 5.998 -10.195 7.776 1.00 1.00 C ATOM 123 C SER A 10 5.801 -9.531 9.140 1.00 1.00 C ATOM 124 O SER A 10 5.359 -8.402 9.224 1.00 1.00 O ATOM 125 CB SER A 10 4.756 -11.015 7.427 1.00 1.00 C ATOM 126 OG SER A 10 5.032 -11.511 6.125 1.00 1.00 O ATOM 0 H SER A 10 6.960 -12.089 7.740 1.00 1.00 H new ATOM 0 HA SER A 10 6.157 -9.413 7.034 1.00 1.00 H new ATOM 0 HB2 SER A 10 4.599 -11.825 8.139 1.00 1.00 H new ATOM 0 HB3 SER A 10 3.855 -10.401 7.439 1.00 1.00 H new ATOM 0 HG SER A 10 4.872 -12.478 6.103 1.00 1.00 H new ATOM 132 N SER A 11 6.125 -10.257 10.178 1.00 1.00 N ATOM 133 CA SER A 11 5.988 -9.744 11.556 1.00 1.00 C ATOM 134 C SER A 11 6.656 -8.382 11.742 1.00 1.00 C ATOM 135 O SER A 11 6.012 -7.423 12.122 1.00 1.00 O ATOM 136 CB SER A 11 6.584 -10.833 12.448 1.00 1.00 C ATOM 137 OG SER A 11 7.909 -11.040 11.979 1.00 1.00 O ATOM 0 H SER A 11 6.488 -11.208 10.117 1.00 1.00 H new ATOM 0 HA SER A 11 4.946 -9.553 11.814 1.00 1.00 H new ATOM 0 HB2 SER A 11 6.584 -10.525 13.494 1.00 1.00 H new ATOM 0 HB3 SER A 11 6.000 -11.751 12.386 1.00 1.00 H new ATOM 0 HG SER A 11 8.343 -11.732 12.520 1.00 1.00 H new ATOM 143 N GLN A 12 7.930 -8.352 11.463 1.00 1.00 N ATOM 144 CA GLN A 12 8.729 -7.101 11.590 1.00 1.00 C ATOM 145 C GLN A 12 8.377 -6.070 10.505 1.00 1.00 C ATOM 146 O GLN A 12 8.938 -4.992 10.483 1.00 1.00 O ATOM 147 CB GLN A 12 10.205 -7.516 11.536 1.00 1.00 C ATOM 148 CG GLN A 12 10.523 -8.306 10.256 1.00 1.00 C ATOM 149 CD GLN A 12 10.917 -7.358 9.113 1.00 1.00 C ATOM 150 OE1 GLN A 12 10.093 -6.880 8.360 1.00 1.00 O ATOM 151 NE2 GLN A 12 12.176 -7.058 8.959 1.00 1.00 N ATOM 0 H GLN A 12 8.463 -9.162 11.145 1.00 1.00 H new ATOM 0 HA GLN A 12 8.505 -6.600 12.532 1.00 1.00 H new ATOM 0 HB2 GLN A 12 10.835 -6.628 11.583 1.00 1.00 H new ATOM 0 HB3 GLN A 12 10.445 -8.123 12.409 1.00 1.00 H new ATOM 0 HG2 GLN A 12 11.335 -9.008 10.449 1.00 1.00 H new ATOM 0 HG3 GLN A 12 9.655 -8.896 9.962 1.00 1.00 H new ATOM 0 HE21 GLN A 12 12.875 -7.455 9.587 1.00 1.00 H new ATOM 0 HE22 GLN A 12 12.462 -6.426 8.211 1.00 1.00 H new ATOM 160 N CYS A 13 7.460 -6.433 9.639 1.00 1.00 N ATOM 161 CA CYS A 13 7.019 -5.523 8.536 1.00 1.00 C ATOM 162 C CYS A 13 5.787 -4.768 8.989 1.00 1.00 C ATOM 163 O CYS A 13 5.609 -3.629 8.627 1.00 1.00 O ATOM 164 CB CYS A 13 6.682 -6.345 7.317 1.00 1.00 C ATOM 165 SG CYS A 13 6.105 -5.502 5.825 1.00 1.00 S ATOM 0 H CYS A 13 6.991 -7.339 9.652 1.00 1.00 H new ATOM 0 HA CYS A 13 7.816 -4.821 8.291 1.00 1.00 H new ATOM 0 HB2 CYS A 13 7.571 -6.917 7.049 1.00 1.00 H new ATOM 0 HB3 CYS A 13 5.916 -7.064 7.606 1.00 1.00 H new ATOM 170 N TRP A 14 4.959 -5.411 9.760 1.00 1.00 N ATOM 171 CA TRP A 14 3.726 -4.751 10.259 1.00 1.00 C ATOM 172 C TRP A 14 3.999 -3.340 10.856 1.00 1.00 C ATOM 173 O TRP A 14 3.332 -2.397 10.471 1.00 1.00 O ATOM 174 CB TRP A 14 3.098 -5.674 11.304 1.00 1.00 C ATOM 175 CG TRP A 14 2.833 -7.080 10.752 1.00 1.00 C ATOM 176 CD1 TRP A 14 2.591 -7.371 9.451 1.00 1.00 C ATOM 177 CD2 TRP A 14 2.792 -8.217 11.477 1.00 1.00 C ATOM 178 NE1 TRP A 14 2.416 -8.677 9.458 1.00 1.00 N ATOM 179 CE2 TRP A 14 2.515 -9.286 10.629 1.00 1.00 C ATOM 180 CE3 TRP A 14 2.970 -8.445 12.842 1.00 1.00 C ATOM 181 CZ2 TRP A 14 2.416 -10.578 11.137 1.00 1.00 C ATOM 182 CZ3 TRP A 14 2.871 -9.737 13.352 1.00 1.00 C ATOM 183 CH2 TRP A 14 2.595 -10.804 12.499 1.00 1.00 C ATOM 0 H TRP A 14 5.086 -6.375 10.068 1.00 1.00 H new ATOM 0 HA TRP A 14 3.045 -4.589 9.423 1.00 1.00 H new ATOM 0 HB2 TRP A 14 3.758 -5.744 12.168 1.00 1.00 H new ATOM 0 HB3 TRP A 14 2.161 -5.240 11.653 1.00 1.00 H new ATOM 0 HD1 TRP A 14 2.551 -6.695 8.610 1.00 1.00 H new ATOM 0 HE1 TRP A 14 2.214 -9.194 8.602 1.00 1.00 H new ATOM 0 HE3 TRP A 14 3.185 -7.619 13.504 1.00 1.00 H new ATOM 0 HZ2 TRP A 14 2.201 -11.404 10.476 1.00 1.00 H new ATOM 0 HZ3 TRP A 14 3.008 -9.912 14.409 1.00 1.00 H new ATOM 0 HH2 TRP A 14 2.520 -11.806 12.895 1.00 1.00 H new ATOM 194 N PRO A 15 4.951 -3.206 11.762 1.00 1.00 N ATOM 195 CA PRO A 15 5.386 -1.878 12.283 1.00 1.00 C ATOM 196 C PRO A 15 5.920 -0.966 11.168 1.00 1.00 C ATOM 197 O PRO A 15 5.720 0.226 11.217 1.00 1.00 O ATOM 198 CB PRO A 15 6.436 -2.213 13.350 1.00 1.00 C ATOM 199 CG PRO A 15 7.013 -3.548 12.836 1.00 1.00 C ATOM 200 CD PRO A 15 5.750 -4.297 12.401 1.00 1.00 C ATOM 0 HA PRO A 15 4.561 -1.304 12.706 1.00 1.00 H new ATOM 0 HB2 PRO A 15 7.202 -1.441 13.424 1.00 1.00 H new ATOM 0 HB3 PRO A 15 5.991 -2.316 14.340 1.00 1.00 H new ATOM 0 HG2 PRO A 15 7.705 -3.401 12.007 1.00 1.00 H new ATOM 0 HG3 PRO A 15 7.557 -4.084 13.614 1.00 1.00 H new ATOM 0 HD2 PRO A 15 5.973 -5.103 11.702 1.00 1.00 H new ATOM 0 HD3 PRO A 15 5.228 -4.744 13.247 1.00 1.00 H new ATOM 208 N VAL A 16 6.584 -1.555 10.198 1.00 1.00 N ATOM 209 CA VAL A 16 7.134 -0.724 9.071 1.00 1.00 C ATOM 210 C VAL A 16 5.905 -0.128 8.373 1.00 1.00 C ATOM 211 O VAL A 16 5.767 1.064 8.294 1.00 1.00 O ATOM 212 CB VAL A 16 7.955 -1.644 8.122 1.00 1.00 C ATOM 213 CG1 VAL A 16 8.429 -0.850 6.894 1.00 1.00 C ATOM 214 CG2 VAL A 16 9.193 -2.167 8.875 1.00 1.00 C ATOM 0 H VAL A 16 6.767 -2.556 10.136 1.00 1.00 H new ATOM 0 HA VAL A 16 7.805 0.069 9.402 1.00 1.00 H new ATOM 0 HB VAL A 16 7.325 -2.473 7.799 1.00 1.00 H new ATOM 0 HG11 VAL A 16 9.002 -1.504 6.237 1.00 1.00 H new ATOM 0 HG12 VAL A 16 7.564 -0.462 6.355 1.00 1.00 H new ATOM 0 HG13 VAL A 16 9.057 -0.020 7.218 1.00 1.00 H new ATOM 0 HG21 VAL A 16 9.774 -2.813 8.216 1.00 1.00 H new ATOM 0 HG22 VAL A 16 9.808 -1.325 9.192 1.00 1.00 H new ATOM 0 HG23 VAL A 16 8.874 -2.734 9.750 1.00 1.00 H new ATOM 224 N CYS A 17 5.061 -1.003 7.893 1.00 1.00 N ATOM 225 CA CYS A 17 3.784 -0.646 7.189 1.00 1.00 C ATOM 226 C CYS A 17 3.069 0.442 7.965 1.00 1.00 C ATOM 227 O CYS A 17 2.577 1.404 7.413 1.00 1.00 O ATOM 228 CB CYS A 17 2.929 -1.906 7.124 1.00 1.00 C ATOM 229 SG CYS A 17 1.277 -1.905 6.380 1.00 1.00 S ATOM 0 H CYS A 17 5.213 -2.009 7.964 1.00 1.00 H new ATOM 0 HA CYS A 17 3.979 -0.274 6.183 1.00 1.00 H new ATOM 0 HB2 CYS A 17 3.514 -2.656 6.591 1.00 1.00 H new ATOM 0 HB3 CYS A 17 2.813 -2.261 8.148 1.00 1.00 H new ATOM 234 N LYS A 18 3.041 0.225 9.251 1.00 1.00 N ATOM 235 CA LYS A 18 2.387 1.189 10.177 1.00 1.00 C ATOM 236 C LYS A 18 3.087 2.544 10.146 1.00 1.00 C ATOM 237 O LYS A 18 2.437 3.570 10.156 1.00 1.00 O ATOM 238 CB LYS A 18 2.407 0.497 11.554 1.00 1.00 C ATOM 239 CG LYS A 18 2.061 1.405 12.753 1.00 1.00 C ATOM 240 CD LYS A 18 3.305 2.223 13.181 1.00 1.00 C ATOM 241 CE LYS A 18 3.016 2.926 14.500 1.00 1.00 C ATOM 242 NZ LYS A 18 1.900 3.903 14.342 1.00 1.00 N ATOM 0 H LYS A 18 3.450 -0.592 9.705 1.00 1.00 H new ATOM 0 HA LYS A 18 1.361 1.424 9.895 1.00 1.00 H new ATOM 0 HB2 LYS A 18 1.703 -0.335 11.534 1.00 1.00 H new ATOM 0 HB3 LYS A 18 3.398 0.073 11.715 1.00 1.00 H new ATOM 0 HG2 LYS A 18 1.248 2.079 12.485 1.00 1.00 H new ATOM 0 HG3 LYS A 18 1.710 0.799 13.588 1.00 1.00 H new ATOM 0 HD2 LYS A 18 4.168 1.565 13.288 1.00 1.00 H new ATOM 0 HD3 LYS A 18 3.555 2.955 12.413 1.00 1.00 H new ATOM 0 HE2 LYS A 18 2.757 2.190 15.261 1.00 1.00 H new ATOM 0 HE3 LYS A 18 3.911 3.442 14.847 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 1.861 4.524 15.176 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 2.060 4.478 13.490 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 1.000 3.390 14.250 1.00 1.00 H new ATOM 256 N LYS A 19 4.389 2.521 10.109 1.00 1.00 N ATOM 257 CA LYS A 19 5.155 3.804 10.076 1.00 1.00 C ATOM 258 C LYS A 19 4.979 4.518 8.717 1.00 1.00 C ATOM 259 O LYS A 19 4.787 5.717 8.666 1.00 1.00 O ATOM 260 CB LYS A 19 6.648 3.479 10.336 1.00 1.00 C ATOM 261 CG LYS A 19 7.535 4.750 10.281 1.00 1.00 C ATOM 262 CD LYS A 19 7.126 5.762 11.380 1.00 1.00 C ATOM 263 CE LYS A 19 8.029 7.006 11.301 1.00 1.00 C ATOM 264 NZ LYS A 19 7.846 7.698 9.992 1.00 1.00 N ATOM 0 H LYS A 19 4.957 1.674 10.100 1.00 1.00 H new ATOM 0 HA LYS A 19 4.780 4.479 10.845 1.00 1.00 H new ATOM 0 HB2 LYS A 19 6.752 3.006 11.313 1.00 1.00 H new ATOM 0 HB3 LYS A 19 6.997 2.760 9.595 1.00 1.00 H new ATOM 0 HG2 LYS A 19 8.581 4.473 10.408 1.00 1.00 H new ATOM 0 HG3 LYS A 19 7.446 5.217 9.300 1.00 1.00 H new ATOM 0 HD2 LYS A 19 6.082 6.050 11.253 1.00 1.00 H new ATOM 0 HD3 LYS A 19 7.212 5.300 12.364 1.00 1.00 H new ATOM 0 HE2 LYS A 19 7.791 7.688 12.117 1.00 1.00 H new ATOM 0 HE3 LYS A 19 9.072 6.715 11.423 1.00 1.00 H new ATOM 0 HZ1 LYS A 19 8.208 8.671 10.060 1.00 1.00 H new ATOM 0 HZ2 LYS A 19 8.367 7.185 9.252 1.00 1.00 H new ATOM 0 HZ3 LYS A 19 6.835 7.721 9.750 1.00 1.00 H new ATOM 278 N LEU A 20 5.052 3.747 7.663 1.00 1.00 N ATOM 279 CA LEU A 20 4.918 4.234 6.276 1.00 1.00 C ATOM 280 C LEU A 20 3.544 4.700 5.786 1.00 1.00 C ATOM 281 O LEU A 20 3.410 5.803 5.291 1.00 1.00 O ATOM 282 CB LEU A 20 5.417 3.111 5.381 1.00 1.00 C ATOM 283 CG LEU A 20 6.878 2.696 5.682 1.00 1.00 C ATOM 284 CD1 LEU A 20 7.236 1.544 4.729 1.00 1.00 C ATOM 285 CD2 LEU A 20 7.851 3.871 5.460 1.00 1.00 C ATOM 0 H LEU A 20 5.209 2.741 7.725 1.00 1.00 H new ATOM 0 HA LEU A 20 5.496 5.157 6.239 1.00 1.00 H new ATOM 0 HB2 LEU A 20 4.768 2.244 5.501 1.00 1.00 H new ATOM 0 HB3 LEU A 20 5.342 3.424 4.340 1.00 1.00 H new ATOM 0 HG LEU A 20 6.965 2.390 6.725 1.00 1.00 H new ATOM 0 HD11 LEU A 20 8.262 1.225 4.913 1.00 1.00 H new ATOM 0 HD12 LEU A 20 6.559 0.707 4.900 1.00 1.00 H new ATOM 0 HD13 LEU A 20 7.141 1.882 3.697 1.00 1.00 H new ATOM 0 HD21 LEU A 20 8.868 3.547 5.680 1.00 1.00 H new ATOM 0 HD22 LEU A 20 7.791 4.202 4.423 1.00 1.00 H new ATOM 0 HD23 LEU A 20 7.582 4.696 6.120 1.00 1.00 H new ATOM 297 N PHE A 21 2.566 3.848 5.940 1.00 1.00 N ATOM 298 CA PHE A 21 1.189 4.125 5.508 1.00 1.00 C ATOM 299 C PHE A 21 0.282 4.488 6.679 1.00 1.00 C ATOM 300 O PHE A 21 -0.485 5.422 6.600 1.00 1.00 O ATOM 301 CB PHE A 21 0.818 2.846 4.790 1.00 1.00 C ATOM 302 CG PHE A 21 1.848 2.618 3.656 1.00 1.00 C ATOM 303 CD1 PHE A 21 1.742 3.322 2.471 1.00 1.00 C ATOM 304 CD2 PHE A 21 2.896 1.735 3.817 1.00 1.00 C ATOM 305 CE1 PHE A 21 2.671 3.146 1.468 1.00 1.00 C ATOM 306 CE2 PHE A 21 3.824 1.557 2.816 1.00 1.00 C ATOM 307 CZ PHE A 21 3.713 2.263 1.643 1.00 1.00 C ATOM 0 H PHE A 21 2.686 2.931 6.370 1.00 1.00 H new ATOM 0 HA PHE A 21 1.083 4.998 4.864 1.00 1.00 H new ATOM 0 HB2 PHE A 21 0.822 2.005 5.483 1.00 1.00 H new ATOM 0 HB3 PHE A 21 -0.190 2.917 4.381 1.00 1.00 H new ATOM 0 HD1 PHE A 21 0.926 4.015 2.330 1.00 1.00 H new ATOM 0 HD2 PHE A 21 2.989 1.178 4.738 1.00 1.00 H new ATOM 0 HE1 PHE A 21 2.582 3.700 0.545 1.00 1.00 H new ATOM 0 HE2 PHE A 21 4.639 0.862 2.953 1.00 1.00 H new ATOM 0 HZ PHE A 21 4.442 2.126 0.859 1.00 1.00 H new ATOM 317 N GLY A 22 0.420 3.722 7.726 1.00 1.00 N ATOM 318 CA GLY A 22 -0.383 3.929 8.961 1.00 1.00 C ATOM 319 C GLY A 22 -1.208 2.669 9.197 1.00 1.00 C ATOM 320 O GLY A 22 -2.147 2.690 9.970 1.00 1.00 O ATOM 0 H GLY A 22 1.074 2.941 7.776 1.00 1.00 H new ATOM 0 HA2 GLY A 22 0.269 4.124 9.812 1.00 1.00 H new ATOM 0 HA3 GLY A 22 -1.034 4.797 8.853 1.00 1.00 H new ATOM 324 N THR A 23 -0.829 1.609 8.524 1.00 1.00 N ATOM 325 CA THR A 23 -1.536 0.315 8.651 1.00 1.00 C ATOM 326 C THR A 23 -0.612 -0.739 9.250 1.00 1.00 C ATOM 327 O THR A 23 0.571 -0.723 9.020 1.00 1.00 O ATOM 328 CB THR A 23 -2.002 -0.071 7.255 1.00 1.00 C ATOM 329 OG1 THR A 23 -1.046 0.408 6.326 1.00 1.00 O ATOM 330 CG2 THR A 23 -3.336 0.577 6.866 1.00 1.00 C ATOM 0 H THR A 23 -0.039 1.596 7.879 1.00 1.00 H new ATOM 0 HA THR A 23 -2.391 0.393 9.322 1.00 1.00 H new ATOM 0 HB THR A 23 -2.121 -1.154 7.247 1.00 1.00 H new ATOM 0 HG1 THR A 23 -0.338 -0.260 6.211 1.00 1.00 H new ATOM 0 HG21 THR A 23 -3.614 0.262 5.860 1.00 1.00 H new ATOM 0 HG22 THR A 23 -4.109 0.268 7.569 1.00 1.00 H new ATOM 0 HG23 THR A 23 -3.235 1.662 6.892 1.00 1.00 H new ATOM 338 N TYR A 24 -1.195 -1.644 9.994 1.00 1.00 N ATOM 339 CA TYR A 24 -0.396 -2.735 10.637 1.00 1.00 C ATOM 340 C TYR A 24 -0.751 -4.028 9.880 1.00 1.00 C ATOM 341 O TYR A 24 -0.821 -5.110 10.430 1.00 1.00 O ATOM 342 CB TYR A 24 -0.814 -2.763 12.133 1.00 1.00 C ATOM 343 CG TYR A 24 0.388 -3.098 13.018 1.00 1.00 C ATOM 344 CD1 TYR A 24 0.757 -4.396 13.297 1.00 1.00 C ATOM 345 CD2 TYR A 24 1.139 -2.066 13.540 1.00 1.00 C ATOM 346 CE1 TYR A 24 1.863 -4.650 14.086 1.00 1.00 C ATOM 347 CE2 TYR A 24 2.243 -2.317 14.324 1.00 1.00 C ATOM 348 CZ TYR A 24 2.612 -3.614 14.603 1.00 1.00 C ATOM 349 OH TYR A 24 3.719 -3.874 15.384 1.00 1.00 O ATOM 0 H TYR A 24 -2.196 -1.676 10.186 1.00 1.00 H new ATOM 0 HA TYR A 24 0.685 -2.600 10.593 1.00 1.00 H new ATOM 0 HB2 TYR A 24 -1.226 -1.796 12.420 1.00 1.00 H new ATOM 0 HB3 TYR A 24 -1.601 -3.502 12.283 1.00 1.00 H new ATOM 0 HD1 TYR A 24 0.180 -5.217 12.898 1.00 1.00 H new ATOM 0 HD2 TYR A 24 0.857 -1.045 13.331 1.00 1.00 H new ATOM 0 HE1 TYR A 24 2.144 -5.671 14.300 1.00 1.00 H new ATOM 0 HE2 TYR A 24 2.820 -1.495 14.721 1.00 1.00 H new ATOM 0 HH TYR A 24 4.129 -3.028 15.663 1.00 1.00 H new ATOM 359 N ARG A 25 -0.958 -3.821 8.602 1.00 1.00 N ATOM 360 CA ARG A 25 -1.317 -4.850 7.616 1.00 1.00 C ATOM 361 C ARG A 25 -0.201 -4.922 6.555 1.00 1.00 C ATOM 362 O ARG A 25 -0.371 -4.426 5.458 1.00 1.00 O ATOM 363 CB ARG A 25 -2.635 -4.394 7.046 1.00 1.00 C ATOM 364 CG ARG A 25 -3.800 -4.613 8.031 1.00 1.00 C ATOM 365 CD ARG A 25 -5.071 -3.945 7.463 1.00 1.00 C ATOM 366 NE ARG A 25 -5.346 -4.506 6.105 1.00 1.00 N ATOM 367 CZ ARG A 25 -6.477 -5.109 5.861 1.00 1.00 C ATOM 368 NH1 ARG A 25 -6.578 -6.385 6.109 1.00 1.00 N ATOM 369 NH2 ARG A 25 -7.469 -4.413 5.378 1.00 1.00 N ATOM 0 H ARG A 25 -0.881 -2.892 8.187 1.00 1.00 H new ATOM 0 HA ARG A 25 -1.415 -5.853 8.031 1.00 1.00 H new ATOM 0 HB2 ARG A 25 -2.572 -3.337 6.789 1.00 1.00 H new ATOM 0 HB3 ARG A 25 -2.836 -4.935 6.121 1.00 1.00 H new ATOM 0 HG2 ARG A 25 -3.970 -5.679 8.182 1.00 1.00 H new ATOM 0 HG3 ARG A 25 -3.555 -4.189 9.005 1.00 1.00 H new ATOM 0 HD2 ARG A 25 -5.919 -4.125 8.124 1.00 1.00 H new ATOM 0 HD3 ARG A 25 -4.935 -2.865 7.405 1.00 1.00 H new ATOM 0 HE ARG A 25 -4.647 -4.417 5.367 1.00 1.00 H new ATOM 0 HH11 ARG A 25 -5.780 -6.896 6.488 1.00 1.00 H new ATOM 0 HH12 ARG A 25 -7.455 -6.873 5.924 1.00 1.00 H new ATOM 0 HH21 ARG A 25 -7.352 -3.416 5.198 1.00 1.00 H new ATOM 0 HH22 ARG A 25 -8.361 -4.866 5.180 1.00 1.00 H new ATOM 383 N GLY A 26 0.905 -5.519 6.899 1.00 1.00 N ATOM 384 CA GLY A 26 2.029 -5.632 5.942 1.00 1.00 C ATOM 385 C GLY A 26 2.543 -7.064 5.868 1.00 1.00 C ATOM 386 O GLY A 26 2.239 -7.907 6.688 1.00 1.00 O ATOM 0 H GLY A 26 1.076 -5.937 7.814 1.00 1.00 H new ATOM 0 HA2 GLY A 26 1.703 -5.307 4.954 1.00 1.00 H new ATOM 0 HA3 GLY A 26 2.838 -4.967 6.246 1.00 1.00 H new ATOM 390 N LYS A 27 3.315 -7.271 4.845 1.00 1.00 N ATOM 391 CA LYS A 27 3.936 -8.611 4.584 1.00 1.00 C ATOM 392 C LYS A 27 5.369 -8.474 4.064 1.00 1.00 C ATOM 393 O LYS A 27 5.778 -7.418 3.625 1.00 1.00 O ATOM 394 CB LYS A 27 3.115 -9.392 3.528 1.00 1.00 C ATOM 395 CG LYS A 27 1.687 -9.711 4.029 1.00 1.00 C ATOM 396 CD LYS A 27 1.659 -10.654 5.244 1.00 1.00 C ATOM 397 CE LYS A 27 2.188 -12.054 4.875 1.00 1.00 C ATOM 398 NZ LYS A 27 2.255 -12.902 6.098 1.00 1.00 N ATOM 0 H LYS A 27 3.552 -6.556 4.157 1.00 1.00 H new ATOM 0 HA LYS A 27 3.945 -9.147 5.533 1.00 1.00 H new ATOM 0 HB2 LYS A 27 3.056 -8.808 2.610 1.00 1.00 H new ATOM 0 HB3 LYS A 27 3.630 -10.321 3.282 1.00 1.00 H new ATOM 0 HG2 LYS A 27 1.186 -8.779 4.291 1.00 1.00 H new ATOM 0 HG3 LYS A 27 1.118 -10.162 3.216 1.00 1.00 H new ATOM 0 HD2 LYS A 27 2.264 -10.234 6.048 1.00 1.00 H new ATOM 0 HD3 LYS A 27 0.640 -10.735 5.621 1.00 1.00 H new ATOM 0 HE2 LYS A 27 1.535 -12.517 4.135 1.00 1.00 H new ATOM 0 HE3 LYS A 27 3.176 -11.973 4.422 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 3.025 -13.594 5.999 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 2.434 -12.301 6.928 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 1.353 -13.404 6.222 1.00 1.00 H new ATOM 412 N CYS A 28 6.087 -9.562 4.134 1.00 1.00 N ATOM 413 CA CYS A 28 7.500 -9.599 3.656 1.00 1.00 C ATOM 414 C CYS A 28 7.558 -10.368 2.333 1.00 1.00 C ATOM 415 O CYS A 28 7.379 -11.569 2.294 1.00 1.00 O ATOM 416 CB CYS A 28 8.331 -10.284 4.711 1.00 1.00 C ATOM 417 SG CYS A 28 10.068 -10.635 4.344 1.00 1.00 S ATOM 0 H CYS A 28 5.746 -10.446 4.511 1.00 1.00 H new ATOM 0 HA CYS A 28 7.886 -8.594 3.487 1.00 1.00 H new ATOM 0 HB2 CYS A 28 8.299 -9.669 5.610 1.00 1.00 H new ATOM 0 HB3 CYS A 28 7.845 -11.229 4.954 1.00 1.00 H new ATOM 422 N MET A 29 7.815 -9.614 1.295 1.00 1.00 N ATOM 423 CA MET A 29 7.913 -10.153 -0.090 1.00 1.00 C ATOM 424 C MET A 29 9.260 -9.734 -0.638 1.00 1.00 C ATOM 425 O MET A 29 9.712 -8.643 -0.363 1.00 1.00 O ATOM 426 CB MET A 29 6.812 -9.564 -0.973 1.00 1.00 C ATOM 427 CG MET A 29 5.480 -10.259 -0.709 1.00 1.00 C ATOM 428 SD MET A 29 5.305 -11.993 -1.213 1.00 1.00 S ATOM 429 CE MET A 29 5.471 -12.823 0.379 1.00 1.00 C ATOM 0 H MET A 29 7.966 -8.607 1.357 1.00 1.00 H new ATOM 0 HA MET A 29 7.802 -11.237 -0.080 1.00 1.00 H new ATOM 0 HB2 MET A 29 6.715 -8.496 -0.779 1.00 1.00 H new ATOM 0 HB3 MET A 29 7.083 -9.674 -2.023 1.00 1.00 H new ATOM 0 HG2 MET A 29 5.280 -10.201 0.361 1.00 1.00 H new ATOM 0 HG3 MET A 29 4.700 -9.686 -1.210 1.00 1.00 H new ATOM 0 HE1 MET A 29 4.824 -13.700 0.401 1.00 1.00 H new ATOM 0 HE2 MET A 29 6.506 -13.132 0.522 1.00 1.00 H new ATOM 0 HE3 MET A 29 5.183 -12.139 1.178 1.00 1.00 H new ATOM 439 N ASN A 30 9.827 -10.616 -1.416 1.00 1.00 N ATOM 440 CA ASN A 30 11.173 -10.417 -2.059 1.00 1.00 C ATOM 441 C ASN A 30 12.091 -9.716 -1.039 1.00 1.00 C ATOM 442 O ASN A 30 12.686 -8.685 -1.289 1.00 1.00 O ATOM 443 CB ASN A 30 11.011 -9.553 -3.367 1.00 1.00 C ATOM 444 CG ASN A 30 10.357 -8.180 -3.122 1.00 1.00 C ATOM 445 OD1 ASN A 30 9.157 -8.061 -2.960 1.00 1.00 O ATOM 446 ND2 ASN A 30 11.111 -7.118 -3.085 1.00 1.00 N ATOM 0 H ASN A 30 9.395 -11.511 -1.646 1.00 1.00 H new ATOM 0 HA ASN A 30 11.613 -11.373 -2.343 1.00 1.00 H new ATOM 0 HB2 ASN A 30 11.992 -9.404 -3.818 1.00 1.00 H new ATOM 0 HB3 ASN A 30 10.411 -10.109 -4.087 1.00 1.00 H new ATOM 0 HD21 ASN A 30 10.694 -6.202 -2.922 1.00 1.00 H new ATOM 0 HD22 ASN A 30 12.119 -7.203 -3.219 1.00 1.00 H new ATOM 453 N SER A 31 12.145 -10.375 0.093 1.00 1.00 N ATOM 454 CA SER A 31 12.943 -9.943 1.284 1.00 1.00 C ATOM 455 C SER A 31 12.880 -8.412 1.447 1.00 1.00 C ATOM 456 O SER A 31 13.858 -7.758 1.752 1.00 1.00 O ATOM 457 CB SER A 31 14.400 -10.428 1.082 1.00 1.00 C ATOM 458 OG SER A 31 15.058 -10.105 2.301 1.00 1.00 O ATOM 0 H SER A 31 11.637 -11.246 0.246 1.00 1.00 H new ATOM 0 HA SER A 31 12.535 -10.379 2.196 1.00 1.00 H new ATOM 0 HB2 SER A 31 14.437 -11.499 0.883 1.00 1.00 H new ATOM 0 HB3 SER A 31 14.870 -9.930 0.234 1.00 1.00 H new ATOM 0 HG SER A 31 14.871 -9.172 2.536 1.00 1.00 H new ATOM 464 N LYS A 32 11.689 -7.910 1.233 1.00 1.00 N ATOM 465 CA LYS A 32 11.422 -6.440 1.341 1.00 1.00 C ATOM 466 C LYS A 32 10.061 -6.297 2.027 1.00 1.00 C ATOM 467 O LYS A 32 9.201 -7.125 1.794 1.00 1.00 O ATOM 468 CB LYS A 32 11.388 -5.846 -0.067 1.00 1.00 C ATOM 469 CG LYS A 32 11.400 -4.303 -0.005 1.00 1.00 C ATOM 470 CD LYS A 32 11.193 -3.715 -1.418 1.00 1.00 C ATOM 471 CE LYS A 32 9.727 -3.914 -1.853 1.00 1.00 C ATOM 472 NZ LYS A 32 9.483 -3.257 -3.167 1.00 1.00 N ATOM 0 H LYS A 32 10.873 -8.468 0.983 1.00 1.00 H new ATOM 0 HA LYS A 32 12.190 -5.917 1.912 1.00 1.00 H new ATOM 0 HB2 LYS A 32 12.247 -6.199 -0.638 1.00 1.00 H new ATOM 0 HB3 LYS A 32 10.495 -6.188 -0.590 1.00 1.00 H new ATOM 0 HG2 LYS A 32 10.613 -3.952 0.663 1.00 1.00 H new ATOM 0 HG3 LYS A 32 12.347 -3.955 0.407 1.00 1.00 H new ATOM 0 HD2 LYS A 32 11.443 -2.654 -1.421 1.00 1.00 H new ATOM 0 HD3 LYS A 32 11.862 -4.202 -2.127 1.00 1.00 H new ATOM 0 HE2 LYS A 32 9.503 -4.978 -1.924 1.00 1.00 H new ATOM 0 HE3 LYS A 32 9.058 -3.497 -1.101 1.00 1.00 H new ATOM 0 HZ1 LYS A 32 8.464 -3.266 -3.376 1.00 1.00 H new ATOM 0 HZ2 LYS A 32 9.821 -2.274 -3.132 1.00 1.00 H new ATOM 0 HZ3 LYS A 32 9.994 -3.772 -3.913 1.00 1.00 H new ATOM 486 N CYS A 33 9.861 -5.289 2.842 1.00 1.00 N ATOM 487 CA CYS A 33 8.520 -5.189 3.495 1.00 1.00 C ATOM 488 C CYS A 33 7.436 -4.770 2.485 1.00 1.00 C ATOM 489 O CYS A 33 7.723 -4.275 1.411 1.00 1.00 O ATOM 490 CB CYS A 33 8.638 -4.184 4.663 1.00 1.00 C ATOM 491 SG CYS A 33 7.152 -3.787 5.622 1.00 1.00 S ATOM 0 H CYS A 33 10.536 -4.561 3.076 1.00 1.00 H new ATOM 0 HA CYS A 33 8.214 -6.162 3.878 1.00 1.00 H new ATOM 0 HB2 CYS A 33 9.386 -4.569 5.356 1.00 1.00 H new ATOM 0 HB3 CYS A 33 9.029 -3.251 4.258 1.00 1.00 H new ATOM 496 N ARG A 34 6.210 -5.006 2.861 1.00 1.00 N ATOM 497 CA ARG A 34 5.039 -4.656 2.020 1.00 1.00 C ATOM 498 C ARG A 34 3.959 -4.164 2.980 1.00 1.00 C ATOM 499 O ARG A 34 3.932 -4.552 4.130 1.00 1.00 O ATOM 500 CB ARG A 34 4.578 -5.902 1.282 1.00 1.00 C ATOM 501 CG ARG A 34 3.577 -5.533 0.222 1.00 1.00 C ATOM 502 CD ARG A 34 3.235 -6.777 -0.580 1.00 1.00 C ATOM 503 NE ARG A 34 2.170 -6.369 -1.529 1.00 1.00 N ATOM 504 CZ ARG A 34 2.370 -6.406 -2.818 1.00 1.00 C ATOM 505 NH1 ARG A 34 2.613 -7.551 -3.395 1.00 1.00 N ATOM 506 NH2 ARG A 34 2.321 -5.287 -3.485 1.00 1.00 N ATOM 0 H ARG A 34 5.967 -5.443 3.750 1.00 1.00 H new ATOM 0 HA ARG A 34 5.270 -3.891 1.279 1.00 1.00 H new ATOM 0 HB2 ARG A 34 5.433 -6.402 0.828 1.00 1.00 H new ATOM 0 HB3 ARG A 34 4.133 -6.607 1.984 1.00 1.00 H new ATOM 0 HG2 ARG A 34 2.678 -5.119 0.679 1.00 1.00 H new ATOM 0 HG3 ARG A 34 3.986 -4.763 -0.432 1.00 1.00 H new ATOM 0 HD2 ARG A 34 4.110 -7.151 -1.112 1.00 1.00 H new ATOM 0 HD3 ARG A 34 2.891 -7.580 0.072 1.00 1.00 H new ATOM 0 HE ARG A 34 1.269 -6.055 -1.169 1.00 1.00 H new ATOM 0 HH11 ARG A 34 2.645 -8.406 -2.839 1.00 1.00 H new ATOM 0 HH12 ARG A 34 2.771 -7.591 -4.402 1.00 1.00 H new ATOM 0 HH21 ARG A 34 2.130 -4.411 -2.998 1.00 1.00 H new ATOM 0 HH22 ARG A 34 2.474 -5.287 -4.494 1.00 1.00 H new ATOM 520 N CYS A 35 3.105 -3.330 2.461 1.00 1.00 N ATOM 521 CA CYS A 35 1.984 -2.755 3.271 1.00 1.00 C ATOM 522 C CYS A 35 0.658 -2.832 2.504 1.00 1.00 C ATOM 523 O CYS A 35 0.646 -3.001 1.302 1.00 1.00 O ATOM 524 CB CYS A 35 2.279 -1.283 3.600 1.00 1.00 C ATOM 525 SG CYS A 35 1.271 -0.534 4.898 1.00 1.00 S ATOM 0 H CYS A 35 3.133 -3.013 1.492 1.00 1.00 H new ATOM 0 HA CYS A 35 1.900 -3.336 4.189 1.00 1.00 H new ATOM 0 HB2 CYS A 35 3.326 -1.201 3.890 1.00 1.00 H new ATOM 0 HB3 CYS A 35 2.154 -0.697 2.689 1.00 1.00 H new ATOM 530 N TYR A 36 -0.410 -2.708 3.238 1.00 1.00 N ATOM 531 CA TYR A 36 -1.776 -2.750 2.666 1.00 1.00 C ATOM 532 C TYR A 36 -2.540 -1.509 3.152 1.00 1.00 C ATOM 533 O TYR A 36 -1.958 -0.607 3.727 1.00 1.00 O ATOM 534 CB TYR A 36 -2.454 -4.032 3.145 1.00 1.00 C ATOM 535 CG TYR A 36 -1.670 -5.290 2.715 1.00 1.00 C ATOM 536 CD1 TYR A 36 -1.124 -5.406 1.447 1.00 1.00 C ATOM 537 CD2 TYR A 36 -1.500 -6.336 3.602 1.00 1.00 C ATOM 538 CE1 TYR A 36 -0.428 -6.536 1.083 1.00 1.00 C ATOM 539 CE2 TYR A 36 -0.805 -7.466 3.236 1.00 1.00 C ATOM 540 CZ TYR A 36 -0.261 -7.575 1.971 1.00 1.00 C ATOM 541 OH TYR A 36 0.432 -8.697 1.580 1.00 1.00 O ATOM 0 H TYR A 36 -0.387 -2.574 4.249 1.00 1.00 H new ATOM 0 HA TYR A 36 -1.755 -2.747 1.576 1.00 1.00 H new ATOM 0 HB2 TYR A 36 -2.542 -4.012 4.231 1.00 1.00 H new ATOM 0 HB3 TYR A 36 -3.466 -4.080 2.744 1.00 1.00 H new ATOM 0 HD1 TYR A 36 -1.246 -4.601 0.737 1.00 1.00 H new ATOM 0 HD2 TYR A 36 -1.918 -6.266 4.595 1.00 1.00 H new ATOM 0 HE1 TYR A 36 -0.008 -6.609 0.090 1.00 1.00 H new ATOM 0 HE2 TYR A 36 -0.684 -8.273 3.943 1.00 1.00 H new ATOM 0 HH TYR A 36 1.106 -8.449 0.913 1.00 1.00 H new ATOM 551 N SER A 37 -3.825 -1.506 2.903 1.00 1.00 N ATOM 552 CA SER A 37 -4.704 -0.365 3.316 1.00 1.00 C ATOM 553 C SER A 37 -5.707 -0.811 4.404 1.00 1.00 C ATOM 554 O SER A 37 -5.711 -1.992 4.716 1.00 1.00 O ATOM 555 CB SER A 37 -5.451 0.132 2.065 1.00 1.00 C ATOM 556 OG SER A 37 -4.426 0.541 1.169 1.00 1.00 O ATOM 557 OXT SER A 37 -6.420 0.054 4.872 1.00 1.00 O ATOM 0 H SER A 37 -4.313 -2.261 2.421 1.00 1.00 H new ATOM 0 HA SER A 37 -4.100 0.437 3.740 1.00 1.00 H new ATOM 0 HB2 SER A 37 -6.064 -0.658 1.631 1.00 1.00 H new ATOM 0 HB3 SER A 37 -6.119 0.959 2.306 1.00 1.00 H new ATOM 0 HG SER A 37 -4.829 0.872 0.339 1.00 1.00 H new TER 563 SER A 37