USER MOD reduce.3.24.130724 H: found=0, std=0, add=274, rem=0, adj=13 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 29 MET CE :methyl -179:sc= 0 (180deg=0) USER MOD Set 1.2: A 30 ASN :FLIP amide:sc= 0 F(o=-0.64,f=0) USER MOD Set 2.1: A 10 SER OG : rot 98:sc= 0.0287 USER MOD Set 2.2: A 27 LYS NZ :NH3+ -176:sc= 0.461 (180deg=0) USER MOD Set 3.1: A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 3.2: A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 PCA N :NH3+ 180:sc= -0.675 (180deg=-0.675) USER MOD Single : A 3 THR OG1 : rot -39:sc= 0.0821 USER MOD Single : A 4 ASN : amide:sc= -0.272 X(o=-0.27,f=-0.28) USER MOD Single : A 6 SER OG : rot 34:sc= 0.443 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= -0.384 USER MOD Single : A 12 GLN : amide:sc= -0.82 X(o=-0.82,f=-1.1) USER MOD Single : A 23 THR OG1 : rot 114:sc= 1.51 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= -0.0204 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 TYR OH : rot -30:sc= 0.0257 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 0.950 -0.183 0.368 1.00 1.00 N HETATM 2 CA PCA A 1 1.466 -0.327 -0.990 1.00 1.00 C HETATM 3 CB PCA A 1 1.658 1.149 -1.387 1.00 1.00 C HETATM 4 CG PCA A 1 0.419 1.775 -0.702 1.00 1.00 C HETATM 5 CD PCA A 1 0.363 0.950 0.581 1.00 1.00 C HETATM 6 OE PCA A 1 -0.143 1.319 1.618 1.00 1.00 O HETATM 7 C PCA A 1 2.686 -1.222 -0.879 1.00 1.00 C HETATM 8 O PCA A 1 2.601 -2.377 -0.520 1.00 1.00 O HETATM 0 H2 PCA A 1 0.106 0.425 0.356 1.00 1.00 H new HETATM 0 HA PCA A 1 0.869 -0.811 -1.763 1.00 1.00 H new HETATM 0 HB2 PCA A 1 2.594 1.563 -1.013 1.00 1.00 H new HETATM 0 HB3 PCA A 1 1.655 1.294 -2.467 1.00 1.00 H new HETATM 0 HG2 PCA A 1 0.548 2.839 -0.505 1.00 1.00 H new HETATM 0 HG3 PCA A 1 -0.484 1.669 -1.303 1.00 1.00 H new ATOM 15 N PHE A 2 3.778 -0.627 -1.212 1.00 1.00 N ATOM 16 CA PHE A 2 5.108 -1.256 -1.192 1.00 1.00 C ATOM 17 C PHE A 2 6.128 -0.389 -0.451 1.00 1.00 C ATOM 18 O PHE A 2 5.883 0.757 -0.154 1.00 1.00 O ATOM 19 CB PHE A 2 5.478 -1.445 -2.627 1.00 1.00 C ATOM 20 CG PHE A 2 5.346 -2.920 -3.011 1.00 1.00 C ATOM 21 CD1 PHE A 2 6.192 -3.868 -2.462 1.00 1.00 C ATOM 22 CD2 PHE A 2 4.373 -3.323 -3.908 1.00 1.00 C ATOM 23 CE1 PHE A 2 6.067 -5.196 -2.807 1.00 1.00 C ATOM 24 CE2 PHE A 2 4.247 -4.653 -4.251 1.00 1.00 C ATOM 25 CZ PHE A 2 5.093 -5.589 -3.701 1.00 1.00 C ATOM 0 H PHE A 2 3.800 0.345 -1.521 1.00 1.00 H new ATOM 0 HA PHE A 2 5.097 -2.205 -0.656 1.00 1.00 H new ATOM 0 HB2 PHE A 2 4.833 -0.837 -3.261 1.00 1.00 H new ATOM 0 HB3 PHE A 2 6.501 -1.107 -2.795 1.00 1.00 H new ATOM 0 HD1 PHE A 2 6.954 -3.565 -1.759 1.00 1.00 H new ATOM 0 HD2 PHE A 2 3.708 -2.592 -4.343 1.00 1.00 H new ATOM 0 HE1 PHE A 2 6.732 -5.930 -2.377 1.00 1.00 H new ATOM 0 HE2 PHE A 2 3.484 -4.960 -4.951 1.00 1.00 H new ATOM 0 HZ PHE A 2 4.994 -6.630 -3.969 1.00 1.00 H new ATOM 35 N THR A 3 7.253 -0.996 -0.187 1.00 1.00 N ATOM 36 CA THR A 3 8.374 -0.305 0.521 1.00 1.00 C ATOM 37 C THR A 3 9.692 -0.683 -0.153 1.00 1.00 C ATOM 38 O THR A 3 9.707 -1.455 -1.093 1.00 1.00 O ATOM 39 CB THR A 3 8.428 -0.740 2.005 1.00 1.00 C ATOM 40 OG1 THR A 3 8.843 -2.094 1.963 1.00 1.00 O ATOM 41 CG2 THR A 3 7.022 -0.773 2.644 1.00 1.00 C ATOM 0 H THR A 3 7.448 -1.965 -0.438 1.00 1.00 H new ATOM 0 HA THR A 3 8.213 0.772 0.473 1.00 1.00 H new ATOM 0 HB THR A 3 9.066 -0.059 2.568 1.00 1.00 H new ATOM 0 HG1 THR A 3 8.416 -2.544 1.204 1.00 1.00 H new ATOM 0 HG21 THR A 3 7.103 -1.083 3.686 1.00 1.00 H new ATOM 0 HG22 THR A 3 6.577 0.221 2.595 1.00 1.00 H new ATOM 0 HG23 THR A 3 6.393 -1.480 2.103 1.00 1.00 H new ATOM 49 N ASN A 4 10.755 -0.123 0.349 1.00 1.00 N ATOM 50 CA ASN A 4 12.109 -0.402 -0.206 1.00 1.00 C ATOM 51 C ASN A 4 13.080 -0.755 0.917 1.00 1.00 C ATOM 52 O ASN A 4 14.262 -0.469 0.833 1.00 1.00 O ATOM 53 CB ASN A 4 12.542 0.843 -0.956 1.00 1.00 C ATOM 54 CG ASN A 4 13.803 0.578 -1.792 1.00 1.00 C ATOM 55 OD1 ASN A 4 13.811 -0.236 -2.688 1.00 1.00 O ATOM 56 ND2 ASN A 4 14.890 1.248 -1.526 1.00 1.00 N ATOM 0 H ASN A 4 10.743 0.528 1.134 1.00 1.00 H new ATOM 0 HA ASN A 4 12.095 -1.257 -0.882 1.00 1.00 H new ATOM 0 HB2 ASN A 4 11.735 1.178 -1.607 1.00 1.00 H new ATOM 0 HB3 ASN A 4 12.735 1.649 -0.248 1.00 1.00 H new ATOM 0 HD21 ASN A 4 15.736 1.084 -2.071 1.00 1.00 H new ATOM 0 HD22 ASN A 4 14.894 1.936 -0.773 1.00 1.00 H new ATOM 63 N VAL A 5 12.559 -1.372 1.947 1.00 1.00 N ATOM 64 CA VAL A 5 13.400 -1.766 3.099 1.00 1.00 C ATOM 65 C VAL A 5 13.342 -3.273 3.326 1.00 1.00 C ATOM 66 O VAL A 5 12.335 -3.906 3.078 1.00 1.00 O ATOM 67 CB VAL A 5 12.898 -1.034 4.330 1.00 1.00 C ATOM 68 CG1 VAL A 5 13.165 0.474 4.202 1.00 1.00 C ATOM 69 CG2 VAL A 5 11.391 -1.276 4.581 1.00 1.00 C ATOM 0 H VAL A 5 11.573 -1.619 2.032 1.00 1.00 H new ATOM 0 HA VAL A 5 14.438 -1.501 2.898 1.00 1.00 H new ATOM 0 HB VAL A 5 13.446 -1.433 5.184 1.00 1.00 H new ATOM 0 HG11 VAL A 5 12.799 0.985 5.093 1.00 1.00 H new ATOM 0 HG12 VAL A 5 14.236 0.646 4.099 1.00 1.00 H new ATOM 0 HG13 VAL A 5 12.649 0.862 3.324 1.00 1.00 H new ATOM 0 HG21 VAL A 5 11.079 -0.732 5.472 1.00 1.00 H new ATOM 0 HG22 VAL A 5 10.818 -0.925 3.722 1.00 1.00 H new ATOM 0 HG23 VAL A 5 11.213 -2.342 4.725 1.00 1.00 H new ATOM 79 N SER A 6 14.445 -3.787 3.795 1.00 1.00 N ATOM 80 CA SER A 6 14.555 -5.251 4.072 1.00 1.00 C ATOM 81 C SER A 6 13.744 -5.683 5.305 1.00 1.00 C ATOM 82 O SER A 6 13.538 -4.897 6.209 1.00 1.00 O ATOM 83 CB SER A 6 16.046 -5.593 4.272 1.00 1.00 C ATOM 84 OG SER A 6 16.098 -7.007 4.421 1.00 1.00 O ATOM 0 H SER A 6 15.287 -3.249 4.001 1.00 1.00 H new ATOM 0 HA SER A 6 14.139 -5.794 3.223 1.00 1.00 H new ATOM 0 HB2 SER A 6 16.641 -5.267 3.419 1.00 1.00 H new ATOM 0 HB3 SER A 6 16.449 -5.091 5.152 1.00 1.00 H new ATOM 0 HG SER A 6 15.408 -7.420 3.862 1.00 1.00 H new ATOM 90 N CYS A 7 13.310 -6.922 5.297 1.00 1.00 N ATOM 91 CA CYS A 7 12.518 -7.476 6.447 1.00 1.00 C ATOM 92 C CYS A 7 13.023 -8.873 6.793 1.00 1.00 C ATOM 93 O CYS A 7 13.731 -9.493 6.023 1.00 1.00 O ATOM 94 CB CYS A 7 11.031 -7.574 6.084 1.00 1.00 C ATOM 95 SG CYS A 7 10.624 -8.311 4.485 1.00 1.00 S ATOM 0 H CYS A 7 13.472 -7.581 4.535 1.00 1.00 H new ATOM 0 HA CYS A 7 12.640 -6.806 7.298 1.00 1.00 H new ATOM 0 HB2 CYS A 7 10.530 -8.152 6.861 1.00 1.00 H new ATOM 0 HB3 CYS A 7 10.609 -6.570 6.111 1.00 1.00 H new ATOM 100 N SER A 8 12.625 -9.316 7.958 1.00 1.00 N ATOM 101 CA SER A 8 13.008 -10.652 8.463 1.00 1.00 C ATOM 102 C SER A 8 11.724 -11.459 8.723 1.00 1.00 C ATOM 103 O SER A 8 11.702 -12.299 9.603 1.00 1.00 O ATOM 104 CB SER A 8 13.822 -10.404 9.727 1.00 1.00 C ATOM 105 OG SER A 8 15.054 -9.880 9.251 1.00 1.00 O ATOM 0 H SER A 8 12.032 -8.783 8.594 1.00 1.00 H new ATOM 0 HA SER A 8 13.606 -11.232 7.760 1.00 1.00 H new ATOM 0 HB2 SER A 8 13.321 -9.701 10.392 1.00 1.00 H new ATOM 0 HB3 SER A 8 13.972 -11.325 10.291 1.00 1.00 H new ATOM 0 HG SER A 8 15.643 -9.689 10.010 1.00 1.00 H new ATOM 111 N ALA A 9 10.723 -11.146 7.926 1.00 1.00 N ATOM 112 CA ALA A 9 9.340 -11.764 7.930 1.00 1.00 C ATOM 113 C ALA A 9 8.235 -10.715 8.138 1.00 1.00 C ATOM 114 O ALA A 9 8.484 -9.613 8.585 1.00 1.00 O ATOM 115 CB ALA A 9 9.151 -12.819 9.058 1.00 1.00 C ATOM 0 H ALA A 9 10.818 -10.424 7.211 1.00 1.00 H new ATOM 0 HA ALA A 9 9.257 -12.235 6.950 1.00 1.00 H new ATOM 0 HB1 ALA A 9 8.141 -13.226 9.010 1.00 1.00 H new ATOM 0 HB2 ALA A 9 9.874 -13.624 8.928 1.00 1.00 H new ATOM 0 HB3 ALA A 9 9.306 -12.346 10.028 1.00 1.00 H new ATOM 121 N SER A 10 7.040 -11.130 7.786 1.00 1.00 N ATOM 122 CA SER A 10 5.800 -10.291 7.895 1.00 1.00 C ATOM 123 C SER A 10 5.725 -9.550 9.232 1.00 1.00 C ATOM 124 O SER A 10 5.371 -8.387 9.280 1.00 1.00 O ATOM 125 CB SER A 10 4.576 -11.204 7.739 1.00 1.00 C ATOM 126 OG SER A 10 4.767 -11.845 6.482 1.00 1.00 O ATOM 0 H SER A 10 6.867 -12.062 7.409 1.00 1.00 H new ATOM 0 HA SER A 10 5.823 -9.537 7.108 1.00 1.00 H new ATOM 0 HB2 SER A 10 4.517 -11.930 8.550 1.00 1.00 H new ATOM 0 HB3 SER A 10 3.649 -10.631 7.756 1.00 1.00 H new ATOM 0 HG SER A 10 5.155 -12.734 6.624 1.00 1.00 H new ATOM 132 N SER A 11 6.054 -10.271 10.272 1.00 1.00 N ATOM 133 CA SER A 11 6.052 -9.742 11.649 1.00 1.00 C ATOM 134 C SER A 11 6.898 -8.467 11.744 1.00 1.00 C ATOM 135 O SER A 11 6.482 -7.469 12.297 1.00 1.00 O ATOM 136 CB SER A 11 6.578 -10.875 12.525 1.00 1.00 C ATOM 137 OG SER A 11 7.843 -11.228 11.975 1.00 1.00 O ATOM 0 H SER A 11 6.335 -11.249 10.208 1.00 1.00 H new ATOM 0 HA SER A 11 5.057 -9.443 11.979 1.00 1.00 H new ATOM 0 HB2 SER A 11 6.677 -10.555 13.562 1.00 1.00 H new ATOM 0 HB3 SER A 11 5.896 -11.725 12.517 1.00 1.00 H new ATOM 0 HG SER A 11 8.236 -11.956 12.500 1.00 1.00 H new ATOM 143 N GLN A 12 8.072 -8.571 11.178 1.00 1.00 N ATOM 144 CA GLN A 12 9.062 -7.455 11.145 1.00 1.00 C ATOM 145 C GLN A 12 8.593 -6.330 10.211 1.00 1.00 C ATOM 146 O GLN A 12 9.226 -5.294 10.147 1.00 1.00 O ATOM 147 CB GLN A 12 10.386 -8.017 10.641 1.00 1.00 C ATOM 148 CG GLN A 12 10.726 -9.320 11.383 1.00 1.00 C ATOM 149 CD GLN A 12 11.433 -9.036 12.713 1.00 1.00 C ATOM 150 OE1 GLN A 12 10.906 -8.372 13.585 1.00 1.00 O ATOM 151 NE2 GLN A 12 12.630 -9.520 12.911 1.00 1.00 N ATOM 0 H GLN A 12 8.397 -9.421 10.718 1.00 1.00 H new ATOM 0 HA GLN A 12 9.171 -7.036 12.145 1.00 1.00 H new ATOM 0 HB2 GLN A 12 10.325 -8.205 9.569 1.00 1.00 H new ATOM 0 HB3 GLN A 12 11.181 -7.286 10.791 1.00 1.00 H new ATOM 0 HG2 GLN A 12 9.812 -9.885 11.568 1.00 1.00 H new ATOM 0 HG3 GLN A 12 11.364 -9.942 10.755 1.00 1.00 H new ATOM 0 HE21 GLN A 12 13.081 -10.078 12.186 1.00 1.00 H new ATOM 0 HE22 GLN A 12 13.114 -9.340 13.791 1.00 1.00 H new ATOM 160 N CYS A 13 7.505 -6.569 9.519 1.00 1.00 N ATOM 161 CA CYS A 13 6.966 -5.550 8.574 1.00 1.00 C ATOM 162 C CYS A 13 5.747 -4.780 9.050 1.00 1.00 C ATOM 163 O CYS A 13 5.623 -3.617 8.741 1.00 1.00 O ATOM 164 CB CYS A 13 6.592 -6.220 7.272 1.00 1.00 C ATOM 165 SG CYS A 13 6.436 -5.000 5.951 1.00 1.00 S ATOM 0 H CYS A 13 6.966 -7.433 9.571 1.00 1.00 H new ATOM 0 HA CYS A 13 7.773 -4.824 8.473 1.00 1.00 H new ATOM 0 HB2 CYS A 13 7.349 -6.957 7.006 1.00 1.00 H new ATOM 0 HB3 CYS A 13 5.651 -6.758 7.391 1.00 1.00 H new ATOM 170 N TRP A 14 4.873 -5.417 9.771 1.00 1.00 N ATOM 171 CA TRP A 14 3.653 -4.738 10.277 1.00 1.00 C ATOM 172 C TRP A 14 3.950 -3.333 10.869 1.00 1.00 C ATOM 173 O TRP A 14 3.290 -2.382 10.491 1.00 1.00 O ATOM 174 CB TRP A 14 3.009 -5.652 11.326 1.00 1.00 C ATOM 175 CG TRP A 14 2.799 -7.078 10.796 1.00 1.00 C ATOM 176 CD1 TRP A 14 2.569 -7.399 9.498 1.00 1.00 C ATOM 177 CD2 TRP A 14 2.800 -8.204 11.537 1.00 1.00 C ATOM 178 NE1 TRP A 14 2.446 -8.710 9.526 1.00 1.00 N ATOM 179 CE2 TRP A 14 2.566 -9.297 10.706 1.00 1.00 C ATOM 180 CE3 TRP A 14 2.985 -8.406 12.905 1.00 1.00 C ATOM 181 CZ2 TRP A 14 2.519 -10.584 11.233 1.00 1.00 C ATOM 182 CZ3 TRP A 14 2.935 -9.694 13.436 1.00 1.00 C ATOM 183 CH2 TRP A 14 2.702 -10.783 12.598 1.00 1.00 C ATOM 0 H TRP A 14 4.954 -6.399 10.036 1.00 1.00 H new ATOM 0 HA TRP A 14 2.971 -4.567 9.444 1.00 1.00 H new ATOM 0 HB2 TRP A 14 3.640 -5.685 12.214 1.00 1.00 H new ATOM 0 HB3 TRP A 14 2.050 -5.234 11.631 1.00 1.00 H new ATOM 0 HD1 TRP A 14 2.503 -6.738 8.646 1.00 1.00 H new ATOM 0 HE1 TRP A 14 2.267 -9.248 8.678 1.00 1.00 H new ATOM 0 HE3 TRP A 14 3.167 -7.562 13.554 1.00 1.00 H new ATOM 0 HZ2 TRP A 14 2.341 -11.428 10.583 1.00 1.00 H new ATOM 0 HZ3 TRP A 14 3.077 -9.848 14.496 1.00 1.00 H new ATOM 0 HH2 TRP A 14 2.663 -11.781 13.008 1.00 1.00 H new ATOM 194 N PRO A 15 4.914 -3.219 11.763 1.00 1.00 N ATOM 195 CA PRO A 15 5.379 -1.898 12.276 1.00 1.00 C ATOM 196 C PRO A 15 5.932 -0.994 11.162 1.00 1.00 C ATOM 197 O PRO A 15 5.772 0.203 11.219 1.00 1.00 O ATOM 198 CB PRO A 15 6.421 -2.253 13.343 1.00 1.00 C ATOM 199 CG PRO A 15 6.977 -3.597 12.829 1.00 1.00 C ATOM 200 CD PRO A 15 5.702 -4.326 12.388 1.00 1.00 C ATOM 0 HA PRO A 15 4.565 -1.306 12.693 1.00 1.00 H new ATOM 0 HB2 PRO A 15 7.199 -1.494 13.419 1.00 1.00 H new ATOM 0 HB3 PRO A 15 5.973 -2.350 14.332 1.00 1.00 H new ATOM 0 HG2 PRO A 15 7.674 -3.460 12.003 1.00 1.00 H new ATOM 0 HG3 PRO A 15 7.509 -4.142 13.608 1.00 1.00 H new ATOM 0 HD2 PRO A 15 5.914 -5.127 11.680 1.00 1.00 H new ATOM 0 HD3 PRO A 15 5.177 -4.776 13.230 1.00 1.00 H new ATOM 208 N VAL A 16 6.565 -1.598 10.182 1.00 1.00 N ATOM 209 CA VAL A 16 7.134 -0.782 9.053 1.00 1.00 C ATOM 210 C VAL A 16 5.923 -0.157 8.345 1.00 1.00 C ATOM 211 O VAL A 16 5.816 1.040 8.262 1.00 1.00 O ATOM 212 CB VAL A 16 7.936 -1.718 8.100 1.00 1.00 C ATOM 213 CG1 VAL A 16 8.529 -0.904 6.936 1.00 1.00 C ATOM 214 CG2 VAL A 16 9.091 -2.374 8.885 1.00 1.00 C ATOM 0 H VAL A 16 6.712 -2.605 10.112 1.00 1.00 H new ATOM 0 HA VAL A 16 7.821 -0.007 9.393 1.00 1.00 H new ATOM 0 HB VAL A 16 7.265 -2.481 7.705 1.00 1.00 H new ATOM 0 HG11 VAL A 16 9.088 -1.567 6.276 1.00 1.00 H new ATOM 0 HG12 VAL A 16 7.723 -0.429 6.376 1.00 1.00 H new ATOM 0 HG13 VAL A 16 9.197 -0.138 7.331 1.00 1.00 H new ATOM 0 HG21 VAL A 16 9.655 -3.030 8.222 1.00 1.00 H new ATOM 0 HG22 VAL A 16 9.751 -1.600 9.277 1.00 1.00 H new ATOM 0 HG23 VAL A 16 8.684 -2.956 9.712 1.00 1.00 H new ATOM 224 N CYS A 17 5.060 -1.013 7.861 1.00 1.00 N ATOM 225 CA CYS A 17 3.801 -0.623 7.145 1.00 1.00 C ATOM 226 C CYS A 17 3.080 0.438 7.954 1.00 1.00 C ATOM 227 O CYS A 17 2.564 1.401 7.427 1.00 1.00 O ATOM 228 CB CYS A 17 2.948 -1.880 7.016 1.00 1.00 C ATOM 229 SG CYS A 17 1.328 -1.893 6.207 1.00 1.00 S ATOM 0 H CYS A 17 5.184 -2.023 7.937 1.00 1.00 H new ATOM 0 HA CYS A 17 4.010 -0.212 6.157 1.00 1.00 H new ATOM 0 HB2 CYS A 17 3.560 -2.617 6.496 1.00 1.00 H new ATOM 0 HB3 CYS A 17 2.791 -2.253 8.028 1.00 1.00 H new ATOM 234 N LYS A 18 3.074 0.201 9.237 1.00 1.00 N ATOM 235 CA LYS A 18 2.420 1.140 10.188 1.00 1.00 C ATOM 236 C LYS A 18 3.107 2.499 10.186 1.00 1.00 C ATOM 237 O LYS A 18 2.450 3.521 10.222 1.00 1.00 O ATOM 238 CB LYS A 18 2.455 0.442 11.562 1.00 1.00 C ATOM 239 CG LYS A 18 2.078 1.344 12.764 1.00 1.00 C ATOM 240 CD LYS A 18 3.294 2.184 13.231 1.00 1.00 C ATOM 241 CE LYS A 18 2.898 2.978 14.472 1.00 1.00 C ATOM 242 NZ LYS A 18 4.046 3.809 14.934 1.00 1.00 N ATOM 0 H LYS A 18 3.502 -0.617 9.672 1.00 1.00 H new ATOM 0 HA LYS A 18 1.390 1.356 9.905 1.00 1.00 H new ATOM 0 HB2 LYS A 18 1.774 -0.409 11.538 1.00 1.00 H new ATOM 0 HB3 LYS A 18 3.457 0.044 11.725 1.00 1.00 H new ATOM 0 HG2 LYS A 18 1.260 2.007 12.483 1.00 1.00 H new ATOM 0 HG3 LYS A 18 1.720 0.727 13.588 1.00 1.00 H new ATOM 0 HD2 LYS A 18 4.139 1.533 13.454 1.00 1.00 H new ATOM 0 HD3 LYS A 18 3.613 2.859 12.437 1.00 1.00 H new ATOM 0 HE2 LYS A 18 2.043 3.616 14.248 1.00 1.00 H new ATOM 0 HE3 LYS A 18 2.588 2.298 15.265 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 3.767 4.346 15.780 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 4.850 3.192 15.165 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 4.322 4.469 14.180 1.00 1.00 H new ATOM 256 N LYS A 19 4.409 2.484 10.144 1.00 1.00 N ATOM 257 CA LYS A 19 5.161 3.772 10.140 1.00 1.00 C ATOM 258 C LYS A 19 4.974 4.517 8.806 1.00 1.00 C ATOM 259 O LYS A 19 4.762 5.716 8.785 1.00 1.00 O ATOM 260 CB LYS A 19 6.653 3.452 10.388 1.00 1.00 C ATOM 261 CG LYS A 19 7.500 4.747 10.555 1.00 1.00 C ATOM 262 CD LYS A 19 7.002 5.631 11.733 1.00 1.00 C ATOM 263 CE LYS A 19 7.033 4.853 13.068 1.00 1.00 C ATOM 264 NZ LYS A 19 6.563 5.730 14.177 1.00 1.00 N ATOM 0 H LYS A 19 4.984 1.642 10.112 1.00 1.00 H new ATOM 0 HA LYS A 19 4.782 4.427 10.925 1.00 1.00 H new ATOM 0 HB2 LYS A 19 6.749 2.836 11.282 1.00 1.00 H new ATOM 0 HB3 LYS A 19 7.043 2.867 9.555 1.00 1.00 H new ATOM 0 HG2 LYS A 19 8.543 4.477 10.722 1.00 1.00 H new ATOM 0 HG3 LYS A 19 7.464 5.324 9.631 1.00 1.00 H new ATOM 0 HD2 LYS A 19 7.627 6.521 11.813 1.00 1.00 H new ATOM 0 HD3 LYS A 19 5.987 5.972 11.531 1.00 1.00 H new ATOM 0 HE2 LYS A 19 6.399 3.969 12.998 1.00 1.00 H new ATOM 0 HE3 LYS A 19 8.045 4.504 13.272 1.00 1.00 H new ATOM 0 HZ1 LYS A 19 6.586 5.201 15.072 1.00 1.00 H new ATOM 0 HZ2 LYS A 19 7.184 6.561 14.250 1.00 1.00 H new ATOM 0 HZ3 LYS A 19 5.590 6.042 13.984 1.00 1.00 H new ATOM 278 N LEU A 20 5.062 3.775 7.732 1.00 1.00 N ATOM 279 CA LEU A 20 4.925 4.300 6.360 1.00 1.00 C ATOM 280 C LEU A 20 3.540 4.753 5.881 1.00 1.00 C ATOM 281 O LEU A 20 3.390 5.859 5.396 1.00 1.00 O ATOM 282 CB LEU A 20 5.455 3.209 5.445 1.00 1.00 C ATOM 283 CG LEU A 20 6.919 2.821 5.774 1.00 1.00 C ATOM 284 CD1 LEU A 20 7.321 1.673 4.844 1.00 1.00 C ATOM 285 CD2 LEU A 20 7.872 4.014 5.562 1.00 1.00 C ATOM 0 H LEU A 20 5.233 2.770 7.766 1.00 1.00 H new ATOM 0 HA LEU A 20 5.480 5.238 6.341 1.00 1.00 H new ATOM 0 HB2 LEU A 20 4.820 2.327 5.530 1.00 1.00 H new ATOM 0 HB3 LEU A 20 5.395 3.546 4.410 1.00 1.00 H new ATOM 0 HG LEU A 20 6.989 2.521 6.820 1.00 1.00 H new ATOM 0 HD11 LEU A 20 8.349 1.378 5.053 1.00 1.00 H new ATOM 0 HD12 LEU A 20 6.659 0.823 5.008 1.00 1.00 H new ATOM 0 HD13 LEU A 20 7.241 2.000 3.807 1.00 1.00 H new ATOM 0 HD21 LEU A 20 8.892 3.712 5.801 1.00 1.00 H new ATOM 0 HD22 LEU A 20 7.823 4.338 4.522 1.00 1.00 H new ATOM 0 HD23 LEU A 20 7.576 4.837 6.213 1.00 1.00 H new ATOM 297 N PHE A 21 2.572 3.888 6.030 1.00 1.00 N ATOM 298 CA PHE A 21 1.188 4.148 5.608 1.00 1.00 C ATOM 299 C PHE A 21 0.274 4.467 6.788 1.00 1.00 C ATOM 300 O PHE A 21 -0.509 5.389 6.732 1.00 1.00 O ATOM 301 CB PHE A 21 0.835 2.876 4.869 1.00 1.00 C ATOM 302 CG PHE A 21 1.863 2.683 3.726 1.00 1.00 C ATOM 303 CD1 PHE A 21 1.739 3.409 2.556 1.00 1.00 C ATOM 304 CD2 PHE A 21 2.922 1.813 3.868 1.00 1.00 C ATOM 305 CE1 PHE A 21 2.667 3.267 1.548 1.00 1.00 C ATOM 306 CE2 PHE A 21 3.848 1.669 2.862 1.00 1.00 C ATOM 307 CZ PHE A 21 3.723 2.395 1.702 1.00 1.00 C ATOM 0 H PHE A 21 2.706 2.968 6.450 1.00 1.00 H new ATOM 0 HA PHE A 21 1.068 5.033 4.983 1.00 1.00 H new ATOM 0 HB2 PHE A 21 0.856 2.023 5.548 1.00 1.00 H new ATOM 0 HB3 PHE A 21 -0.176 2.938 4.466 1.00 1.00 H new ATOM 0 HD1 PHE A 21 0.911 4.091 2.432 1.00 1.00 H new ATOM 0 HD2 PHE A 21 3.026 1.239 4.777 1.00 1.00 H new ATOM 0 HE1 PHE A 21 2.567 3.839 0.637 1.00 1.00 H new ATOM 0 HE2 PHE A 21 4.675 0.985 2.984 1.00 1.00 H new ATOM 0 HZ PHE A 21 4.451 2.282 0.912 1.00 1.00 H new ATOM 317 N GLY A 22 0.426 3.678 7.818 1.00 1.00 N ATOM 318 CA GLY A 22 -0.380 3.840 9.059 1.00 1.00 C ATOM 319 C GLY A 22 -1.189 2.562 9.253 1.00 1.00 C ATOM 320 O GLY A 22 -2.146 2.549 10.002 1.00 1.00 O ATOM 0 H GLY A 22 1.094 2.908 7.849 1.00 1.00 H new ATOM 0 HA2 GLY A 22 0.269 4.016 9.917 1.00 1.00 H new ATOM 0 HA3 GLY A 22 -1.041 4.703 8.977 1.00 1.00 H new ATOM 324 N THR A 23 -0.774 1.525 8.566 1.00 1.00 N ATOM 325 CA THR A 23 -1.449 0.212 8.641 1.00 1.00 C ATOM 326 C THR A 23 -0.525 -0.830 9.257 1.00 1.00 C ATOM 327 O THR A 23 0.659 -0.814 9.027 1.00 1.00 O ATOM 328 CB THR A 23 -1.834 -0.154 7.221 1.00 1.00 C ATOM 329 OG1 THR A 23 -0.789 0.258 6.356 1.00 1.00 O ATOM 330 CG2 THR A 23 -3.098 0.555 6.737 1.00 1.00 C ATOM 0 H THR A 23 0.031 1.546 7.940 1.00 1.00 H new ATOM 0 HA THR A 23 -2.333 0.253 9.277 1.00 1.00 H new ATOM 0 HB THR A 23 -2.011 -1.230 7.211 1.00 1.00 H new ATOM 0 HG1 THR A 23 -0.369 -0.530 5.952 1.00 1.00 H new ATOM 0 HG21 THR A 23 -3.318 0.249 5.714 1.00 1.00 H new ATOM 0 HG22 THR A 23 -3.935 0.289 7.383 1.00 1.00 H new ATOM 0 HG23 THR A 23 -2.945 1.634 6.768 1.00 1.00 H new ATOM 338 N TYR A 24 -1.106 -1.728 10.010 1.00 1.00 N ATOM 339 CA TYR A 24 -0.300 -2.807 10.668 1.00 1.00 C ATOM 340 C TYR A 24 -0.626 -4.091 9.879 1.00 1.00 C ATOM 341 O TYR A 24 -0.662 -5.189 10.402 1.00 1.00 O ATOM 342 CB TYR A 24 -0.761 -2.863 12.151 1.00 1.00 C ATOM 343 CG TYR A 24 0.426 -3.180 13.062 1.00 1.00 C ATOM 344 CD1 TYR A 24 1.182 -2.138 13.554 1.00 1.00 C ATOM 345 CD2 TYR A 24 0.775 -4.471 13.395 1.00 1.00 C ATOM 346 CE1 TYR A 24 2.272 -2.370 14.360 1.00 1.00 C ATOM 347 CE2 TYR A 24 1.868 -4.707 14.205 1.00 1.00 C ATOM 348 CZ TYR A 24 2.624 -3.659 14.691 1.00 1.00 C ATOM 349 OH TYR A 24 3.717 -3.903 15.496 1.00 1.00 O ATOM 0 H TYR A 24 -2.108 -1.763 10.200 1.00 1.00 H new ATOM 0 HA TYR A 24 0.779 -2.653 10.664 1.00 1.00 H new ATOM 0 HB2 TYR A 24 -1.204 -1.909 12.438 1.00 1.00 H new ATOM 0 HB3 TYR A 24 -1.534 -3.623 12.271 1.00 1.00 H new ATOM 0 HD1 TYR A 24 0.914 -1.122 13.302 1.00 1.00 H new ATOM 0 HD2 TYR A 24 0.192 -5.300 13.022 1.00 1.00 H new ATOM 0 HE1 TYR A 24 2.853 -1.540 14.734 1.00 1.00 H new ATOM 0 HE2 TYR A 24 2.134 -5.722 14.461 1.00 1.00 H new ATOM 0 HH TYR A 24 3.818 -4.869 15.627 1.00 1.00 H new ATOM 359 N ARG A 25 -0.847 -3.853 8.608 1.00 1.00 N ATOM 360 CA ARG A 25 -1.185 -4.851 7.588 1.00 1.00 C ATOM 361 C ARG A 25 -0.060 -4.870 6.533 1.00 1.00 C ATOM 362 O ARG A 25 -0.248 -4.391 5.432 1.00 1.00 O ATOM 363 CB ARG A 25 -2.503 -4.383 7.038 1.00 1.00 C ATOM 364 CG ARG A 25 -3.651 -4.504 8.064 1.00 1.00 C ATOM 365 CD ARG A 25 -4.857 -3.671 7.579 1.00 1.00 C ATOM 366 NE ARG A 25 -5.261 -4.128 6.215 1.00 1.00 N ATOM 367 CZ ARG A 25 -6.462 -4.597 6.014 1.00 1.00 C ATOM 368 NH1 ARG A 25 -7.473 -3.771 6.018 1.00 1.00 N ATOM 369 NH2 ARG A 25 -6.612 -5.878 5.821 1.00 1.00 N ATOM 0 H ARG A 25 -0.796 -2.910 8.224 1.00 1.00 H new ATOM 0 HA ARG A 25 -1.271 -5.873 7.958 1.00 1.00 H new ATOM 0 HB2 ARG A 25 -2.412 -3.344 6.721 1.00 1.00 H new ATOM 0 HB3 ARG A 25 -2.750 -4.966 6.151 1.00 1.00 H new ATOM 0 HG2 ARG A 25 -3.940 -5.548 8.183 1.00 1.00 H new ATOM 0 HG3 ARG A 25 -3.320 -4.152 9.041 1.00 1.00 H new ATOM 0 HD2 ARG A 25 -5.691 -3.780 8.273 1.00 1.00 H new ATOM 0 HD3 ARG A 25 -4.597 -2.613 7.558 1.00 1.00 H new ATOM 0 HE ARG A 25 -4.598 -4.073 5.441 1.00 1.00 H new ATOM 0 HH11 ARG A 25 -7.318 -2.775 6.177 1.00 1.00 H new ATOM 0 HH12 ARG A 25 -8.418 -4.121 5.862 1.00 1.00 H new ATOM 0 HH21 ARG A 25 -5.799 -6.494 5.829 1.00 1.00 H new ATOM 0 HH22 ARG A 25 -7.543 -6.264 5.662 1.00 1.00 H new ATOM 383 N GLY A 26 1.068 -5.412 6.880 1.00 1.00 N ATOM 384 CA GLY A 26 2.206 -5.476 5.937 1.00 1.00 C ATOM 385 C GLY A 26 2.632 -6.923 5.798 1.00 1.00 C ATOM 386 O GLY A 26 2.338 -7.777 6.611 1.00 1.00 O ATOM 0 H GLY A 26 1.251 -5.821 7.796 1.00 1.00 H new ATOM 0 HA2 GLY A 26 1.918 -5.071 4.967 1.00 1.00 H new ATOM 0 HA3 GLY A 26 3.035 -4.870 6.302 1.00 1.00 H new ATOM 390 N LYS A 27 3.324 -7.133 4.722 1.00 1.00 N ATOM 391 CA LYS A 27 3.851 -8.459 4.375 1.00 1.00 C ATOM 392 C LYS A 27 5.330 -8.327 3.999 1.00 1.00 C ATOM 393 O LYS A 27 5.785 -7.273 3.591 1.00 1.00 O ATOM 394 CB LYS A 27 2.979 -8.958 3.217 1.00 1.00 C ATOM 395 CG LYS A 27 3.383 -10.361 2.787 1.00 1.00 C ATOM 396 CD LYS A 27 3.026 -11.335 3.908 1.00 1.00 C ATOM 397 CE LYS A 27 3.772 -12.624 3.639 1.00 1.00 C ATOM 398 NZ LYS A 27 3.428 -13.652 4.662 1.00 1.00 N ATOM 0 H LYS A 27 3.551 -6.404 4.045 1.00 1.00 H new ATOM 0 HA LYS A 27 3.810 -9.173 5.198 1.00 1.00 H new ATOM 0 HB2 LYS A 27 1.932 -8.955 3.520 1.00 1.00 H new ATOM 0 HB3 LYS A 27 3.068 -8.276 2.371 1.00 1.00 H new ATOM 0 HG2 LYS A 27 2.868 -10.638 1.867 1.00 1.00 H new ATOM 0 HG3 LYS A 27 4.452 -10.400 2.578 1.00 1.00 H new ATOM 0 HD2 LYS A 27 3.306 -10.924 4.878 1.00 1.00 H new ATOM 0 HD3 LYS A 27 1.951 -11.512 3.935 1.00 1.00 H new ATOM 0 HE2 LYS A 27 3.522 -12.995 2.645 1.00 1.00 H new ATOM 0 HE3 LYS A 27 4.846 -12.438 3.649 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 3.999 -14.506 4.502 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 3.625 -13.277 5.612 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 2.419 -13.892 4.588 1.00 1.00 H new ATOM 412 N CYS A 28 6.016 -9.429 4.156 1.00 1.00 N ATOM 413 CA CYS A 28 7.467 -9.512 3.841 1.00 1.00 C ATOM 414 C CYS A 28 7.659 -10.503 2.694 1.00 1.00 C ATOM 415 O CYS A 28 7.451 -11.689 2.843 1.00 1.00 O ATOM 416 CB CYS A 28 8.204 -9.989 5.066 1.00 1.00 C ATOM 417 SG CYS A 28 9.995 -10.183 4.914 1.00 1.00 S ATOM 0 H CYS A 28 5.614 -10.301 4.501 1.00 1.00 H new ATOM 0 HA CYS A 28 7.854 -8.536 3.547 1.00 1.00 H new ATOM 0 HB2 CYS A 28 8.006 -9.288 5.877 1.00 1.00 H new ATOM 0 HB3 CYS A 28 7.782 -10.949 5.364 1.00 1.00 H new ATOM 422 N MET A 29 8.055 -9.953 1.580 1.00 1.00 N ATOM 423 CA MET A 29 8.299 -10.761 0.349 1.00 1.00 C ATOM 424 C MET A 29 9.659 -10.353 -0.183 1.00 1.00 C ATOM 425 O MET A 29 10.024 -9.197 -0.116 1.00 1.00 O ATOM 426 CB MET A 29 7.195 -10.477 -0.683 1.00 1.00 C ATOM 427 CG MET A 29 7.018 -8.973 -0.899 1.00 1.00 C ATOM 428 SD MET A 29 5.822 -8.481 -2.165 1.00 1.00 S ATOM 429 CE MET A 29 6.889 -8.709 -3.609 1.00 1.00 C ATOM 0 H MET A 29 8.224 -8.953 1.468 1.00 1.00 H new ATOM 0 HA MET A 29 8.282 -11.830 0.561 1.00 1.00 H new ATOM 0 HB2 MET A 29 7.445 -10.957 -1.629 1.00 1.00 H new ATOM 0 HB3 MET A 29 6.255 -10.912 -0.344 1.00 1.00 H new ATOM 0 HG2 MET A 29 6.718 -8.524 0.048 1.00 1.00 H new ATOM 0 HG3 MET A 29 7.987 -8.548 -1.160 1.00 1.00 H new ATOM 0 HE1 MET A 29 6.342 -8.438 -4.512 1.00 1.00 H new ATOM 0 HE2 MET A 29 7.770 -8.074 -3.514 1.00 1.00 H new ATOM 0 HE3 MET A 29 7.199 -9.752 -3.671 1.00 1.00 H new ATOM 439 N ASN A 30 10.347 -11.326 -0.718 1.00 1.00 N ATOM 440 CA ASN A 30 11.722 -11.119 -1.292 1.00 1.00 C ATOM 441 C ASN A 30 12.485 -10.250 -0.272 1.00 1.00 C ATOM 442 O ASN A 30 13.031 -9.214 -0.594 1.00 1.00 O ATOM 443 CB ASN A 30 11.589 -10.399 -2.656 1.00 1.00 C ATOM 444 CG ASN A 30 10.698 -11.232 -3.585 1.00 1.00 C ATOM 445 OD1 ASN A 30 9.563 -10.728 -3.985 1.00 1.00 O flip ATOM 446 ND2 ASN A 30 11.025 -12.343 -3.956 1.00 1.00 N flip ATOM 0 H ASN A 30 10.008 -12.286 -0.786 1.00 1.00 H new ATOM 0 HA ASN A 30 12.253 -12.056 -1.462 1.00 1.00 H new ATOM 0 HB2 ASN A 30 11.160 -9.407 -2.516 1.00 1.00 H new ATOM 0 HB3 ASN A 30 12.573 -10.261 -3.105 1.00 1.00 H new ATOM 0 HD21 ASN A 30 11.911 -12.744 -3.647 1.00 1.00 H new ATOM 0 HD22 ASN A 30 10.413 -12.874 -4.576 1.00 1.00 H new ATOM 453 N SER A 31 12.467 -10.766 0.930 1.00 1.00 N ATOM 454 CA SER A 31 13.108 -10.151 2.142 1.00 1.00 C ATOM 455 C SER A 31 13.004 -8.614 2.156 1.00 1.00 C ATOM 456 O SER A 31 13.900 -7.926 2.603 1.00 1.00 O ATOM 457 CB SER A 31 14.601 -10.602 2.185 1.00 1.00 C ATOM 458 OG SER A 31 15.231 -10.045 1.038 1.00 1.00 O ATOM 0 H SER A 31 12.002 -11.650 1.135 1.00 1.00 H new ATOM 0 HA SER A 31 12.575 -10.496 3.028 1.00 1.00 H new ATOM 0 HB2 SER A 31 15.084 -10.255 3.098 1.00 1.00 H new ATOM 0 HB3 SER A 31 14.677 -11.689 2.178 1.00 1.00 H new ATOM 0 HG SER A 31 16.176 -10.303 1.026 1.00 1.00 H new ATOM 464 N LYS A 32 11.882 -8.147 1.659 1.00 1.00 N ATOM 465 CA LYS A 32 11.582 -6.682 1.583 1.00 1.00 C ATOM 466 C LYS A 32 10.122 -6.478 1.978 1.00 1.00 C ATOM 467 O LYS A 32 9.283 -7.303 1.680 1.00 1.00 O ATOM 468 CB LYS A 32 11.817 -6.172 0.151 1.00 1.00 C ATOM 469 CG LYS A 32 13.334 -6.083 -0.116 1.00 1.00 C ATOM 470 CD LYS A 32 13.564 -5.604 -1.559 1.00 1.00 C ATOM 471 CE LYS A 32 15.073 -5.507 -1.829 1.00 1.00 C ATOM 472 NZ LYS A 32 15.310 -5.036 -3.224 1.00 1.00 N ATOM 0 H LYS A 32 11.139 -8.742 1.292 1.00 1.00 H new ATOM 0 HA LYS A 32 12.235 -6.126 2.256 1.00 1.00 H new ATOM 0 HB2 LYS A 32 11.348 -6.844 -0.568 1.00 1.00 H new ATOM 0 HB3 LYS A 32 11.355 -5.193 0.021 1.00 1.00 H new ATOM 0 HG2 LYS A 32 13.800 -5.393 0.588 1.00 1.00 H new ATOM 0 HG3 LYS A 32 13.800 -7.056 0.036 1.00 1.00 H new ATOM 0 HD2 LYS A 32 13.101 -6.297 -2.262 1.00 1.00 H new ATOM 0 HD3 LYS A 32 13.093 -4.633 -1.711 1.00 1.00 H new ATOM 0 HE2 LYS A 32 15.535 -4.819 -1.120 1.00 1.00 H new ATOM 0 HE3 LYS A 32 15.541 -6.480 -1.680 1.00 1.00 H new ATOM 0 HZ1 LYS A 32 16.333 -4.973 -3.400 1.00 1.00 H new ATOM 0 HZ2 LYS A 32 14.884 -5.708 -3.894 1.00 1.00 H new ATOM 0 HZ3 LYS A 32 14.878 -4.099 -3.352 1.00 1.00 H new ATOM 486 N CYS A 33 9.856 -5.386 2.636 1.00 1.00 N ATOM 487 CA CYS A 33 8.470 -5.090 3.078 1.00 1.00 C ATOM 488 C CYS A 33 7.435 -4.694 2.017 1.00 1.00 C ATOM 489 O CYS A 33 7.748 -4.255 0.928 1.00 1.00 O ATOM 490 CB CYS A 33 8.544 -3.978 4.118 1.00 1.00 C ATOM 491 SG CYS A 33 8.358 -4.390 5.862 1.00 1.00 S ATOM 0 H CYS A 33 10.548 -4.680 2.888 1.00 1.00 H new ATOM 0 HA CYS A 33 8.098 -6.045 3.450 1.00 1.00 H new ATOM 0 HB2 CYS A 33 9.507 -3.482 3.999 1.00 1.00 H new ATOM 0 HB3 CYS A 33 7.775 -3.246 3.870 1.00 1.00 H new ATOM 496 N ARG A 34 6.210 -4.896 2.422 1.00 1.00 N ATOM 497 CA ARG A 34 5.024 -4.569 1.603 1.00 1.00 C ATOM 498 C ARG A 34 3.985 -4.093 2.628 1.00 1.00 C ATOM 499 O ARG A 34 4.025 -4.488 3.778 1.00 1.00 O ATOM 500 CB ARG A 34 4.526 -5.804 0.893 1.00 1.00 C ATOM 501 CG ARG A 34 3.445 -5.381 -0.113 1.00 1.00 C ATOM 502 CD ARG A 34 3.024 -6.561 -1.002 1.00 1.00 C ATOM 503 NE ARG A 34 2.530 -7.670 -0.134 1.00 1.00 N ATOM 504 CZ ARG A 34 3.074 -8.852 -0.213 1.00 1.00 C ATOM 505 NH1 ARG A 34 4.257 -9.037 0.300 1.00 1.00 N ATOM 506 NH2 ARG A 34 2.421 -9.810 -0.806 1.00 1.00 N ATOM 0 H ARG A 34 5.982 -5.294 3.333 1.00 1.00 H new ATOM 0 HA ARG A 34 5.233 -3.824 0.835 1.00 1.00 H new ATOM 0 HB2 ARG A 34 5.347 -6.304 0.380 1.00 1.00 H new ATOM 0 HB3 ARG A 34 4.119 -6.516 1.611 1.00 1.00 H new ATOM 0 HG2 ARG A 34 2.576 -4.997 0.422 1.00 1.00 H new ATOM 0 HG3 ARG A 34 3.821 -4.569 -0.735 1.00 1.00 H new ATOM 0 HD2 ARG A 34 2.243 -6.250 -1.696 1.00 1.00 H new ATOM 0 HD3 ARG A 34 3.868 -6.900 -1.603 1.00 1.00 H new ATOM 0 HE ARG A 34 1.766 -7.503 0.521 1.00 1.00 H new ATOM 0 HH11 ARG A 34 4.742 -8.264 0.754 1.00 1.00 H new ATOM 0 HH12 ARG A 34 4.698 -9.955 0.247 1.00 1.00 H new ATOM 0 HH21 ARG A 34 1.498 -9.630 -1.200 1.00 1.00 H new ATOM 0 HH22 ARG A 34 2.833 -10.741 -0.876 1.00 1.00 H new ATOM 520 N CYS A 35 3.092 -3.265 2.171 1.00 1.00 N ATOM 521 CA CYS A 35 2.019 -2.723 3.067 1.00 1.00 C ATOM 522 C CYS A 35 0.653 -2.861 2.382 1.00 1.00 C ATOM 523 O CYS A 35 0.577 -3.007 1.179 1.00 1.00 O ATOM 524 CB CYS A 35 2.295 -1.234 3.380 1.00 1.00 C ATOM 525 SG CYS A 35 1.342 -0.510 4.737 1.00 1.00 S ATOM 0 H CYS A 35 3.053 -2.933 1.207 1.00 1.00 H new ATOM 0 HA CYS A 35 2.015 -3.289 3.998 1.00 1.00 H new ATOM 0 HB2 CYS A 35 3.355 -1.123 3.609 1.00 1.00 H new ATOM 0 HB3 CYS A 35 2.102 -0.653 2.478 1.00 1.00 H new ATOM 530 N TYR A 36 -0.374 -2.809 3.179 1.00 1.00 N ATOM 531 CA TYR A 36 -1.772 -2.927 2.683 1.00 1.00 C ATOM 532 C TYR A 36 -2.590 -1.735 3.191 1.00 1.00 C ATOM 533 O TYR A 36 -2.059 -0.818 3.789 1.00 1.00 O ATOM 534 CB TYR A 36 -2.342 -4.240 3.211 1.00 1.00 C ATOM 535 CG TYR A 36 -1.560 -5.483 2.728 1.00 1.00 C ATOM 536 CD1 TYR A 36 -1.055 -5.579 1.444 1.00 1.00 C ATOM 537 CD2 TYR A 36 -1.357 -6.541 3.597 1.00 1.00 C ATOM 538 CE1 TYR A 36 -0.370 -6.703 1.040 1.00 1.00 C ATOM 539 CE2 TYR A 36 -0.669 -7.665 3.192 1.00 1.00 C ATOM 540 CZ TYR A 36 -0.170 -7.754 1.909 1.00 1.00 C ATOM 541 OH TYR A 36 0.506 -8.883 1.497 1.00 1.00 O ATOM 0 H TYR A 36 -0.299 -2.685 4.189 1.00 1.00 H new ATOM 0 HA TYR A 36 -1.807 -2.923 1.594 1.00 1.00 H new ATOM 0 HB2 TYR A 36 -2.338 -4.218 4.301 1.00 1.00 H new ATOM 0 HB3 TYR A 36 -3.382 -4.329 2.897 1.00 1.00 H new ATOM 0 HD1 TYR A 36 -1.200 -4.764 0.751 1.00 1.00 H new ATOM 0 HD2 TYR A 36 -1.742 -6.485 4.604 1.00 1.00 H new ATOM 0 HE1 TYR A 36 0.014 -6.762 0.032 1.00 1.00 H new ATOM 0 HE2 TYR A 36 -0.520 -8.481 3.884 1.00 1.00 H new ATOM 0 HH TYR A 36 0.363 -9.018 0.537 1.00 1.00 H new ATOM 551 N SER A 37 -3.869 -1.801 2.923 1.00 1.00 N ATOM 552 CA SER A 37 -4.823 -0.733 3.344 1.00 1.00 C ATOM 553 C SER A 37 -5.858 -1.380 4.283 1.00 1.00 C ATOM 554 O SER A 37 -5.902 -0.959 5.428 1.00 1.00 O ATOM 555 CB SER A 37 -5.501 -0.152 2.084 1.00 1.00 C ATOM 556 OG SER A 37 -4.431 0.382 1.317 1.00 1.00 O ATOM 557 OXT SER A 37 -6.550 -2.267 3.806 1.00 1.00 O ATOM 0 H SER A 37 -4.302 -2.573 2.416 1.00 1.00 H new ATOM 0 HA SER A 37 -4.318 0.080 3.866 1.00 1.00 H new ATOM 0 HB2 SER A 37 -6.039 -0.923 1.532 1.00 1.00 H new ATOM 0 HB3 SER A 37 -6.226 0.619 2.344 1.00 1.00 H new ATOM 0 HG SER A 37 -4.784 0.772 0.490 1.00 1.00 H new TER 563 SER A 37