USER MOD reduce.3.24.130724 H: found=0, std=0, add=276, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 276 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 8 THR OG1 : rot 180:sc= 0.0725 USER MOD Set 1.2: A 12 GLN : amide:sc= -0.276 K(o=-0.2,f=-2.4) USER MOD Single : A 1 PCA N :NH3+ 180:sc= -0.766 (180deg=-0.766) USER MOD Single : A 3 THR OG1 : rot -63:sc= -0.543 USER MOD Single : A 6 LYS NZ :NH3+ -164:sc= -0.0234 (180deg=-0.373) USER MOD Single : A 10 SER OG : rot 180:sc= -0.0158 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 MET CE :methyl -133:sc= -1.1 (180deg=-6.95!) USER MOD Single : A 23 LYS NZ :NH3+ -149:sc= -0.231 (180deg=-1.5!) USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0.13) USER MOD Single : A 27 LYS NZ :NH3+ -133:sc= -1.48! (180deg=-3.89!) USER MOD Single : A 29 MET CE :methyl -117:sc= -0.442 (180deg=-2.45) USER MOD Single : A 30 ASN : amide:sc= -0.219 K(o=-0.22,f=-1.5) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 TYR OH : rot -15:sc= -1.36 USER MOD Single : A 37 SER OG : rot 180:sc=0.000281 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 1.969 -0.600 0.845 1.00 1.00 N HETATM 2 CA PCA A 1 2.726 -0.304 -0.390 1.00 1.00 C HETATM 3 CB PCA A 1 1.782 -0.735 -1.508 1.00 1.00 C HETATM 4 CG PCA A 1 0.398 -0.516 -0.858 1.00 1.00 C HETATM 5 CD PCA A 1 0.689 -0.724 0.626 1.00 1.00 C HETATM 6 OE PCA A 1 -0.153 -0.968 1.457 1.00 1.00 O HETATM 7 C PCA A 1 3.144 1.154 -0.482 1.00 1.00 C HETATM 8 O PCA A 1 2.915 1.935 0.409 1.00 1.00 O HETATM 0 H2 PCA A 1 1.708 -1.607 0.859 1.00 1.00 H new HETATM 0 HA PCA A 1 3.677 -0.834 -0.437 1.00 1.00 H new HETATM 0 HB2 PCA A 1 1.911 -0.132 -2.407 1.00 1.00 H new HETATM 0 HB3 PCA A 1 1.938 -1.775 -1.796 1.00 1.00 H new HETATM 0 HG2 PCA A 1 0.010 0.483 -1.059 1.00 1.00 H new HETATM 0 HG3 PCA A 1 -0.341 -1.226 -1.229 1.00 1.00 H new ATOM 15 N PHE A 2 3.743 1.477 -1.597 1.00 1.00 N ATOM 16 CA PHE A 2 4.220 2.836 -1.876 1.00 1.00 C ATOM 17 C PHE A 2 3.069 3.675 -2.447 1.00 1.00 C ATOM 18 O PHE A 2 2.012 3.150 -2.747 1.00 1.00 O ATOM 19 CB PHE A 2 5.366 2.634 -2.843 1.00 1.00 C ATOM 20 CG PHE A 2 4.958 1.781 -4.065 1.00 1.00 C ATOM 21 CD1 PHE A 2 4.121 2.289 -5.043 1.00 1.00 C ATOM 22 CD2 PHE A 2 5.423 0.483 -4.191 1.00 1.00 C ATOM 23 CE1 PHE A 2 3.757 1.517 -6.126 1.00 1.00 C ATOM 24 CE2 PHE A 2 5.062 -0.280 -5.273 1.00 1.00 C ATOM 25 CZ PHE A 2 4.227 0.228 -6.242 1.00 1.00 C ATOM 0 H PHE A 2 3.922 0.813 -2.351 1.00 1.00 H new ATOM 0 HA PHE A 2 4.560 3.385 -0.998 1.00 1.00 H new ATOM 0 HB2 PHE A 2 5.726 3.605 -3.184 1.00 1.00 H new ATOM 0 HB3 PHE A 2 6.194 2.150 -2.325 1.00 1.00 H new ATOM 0 HD1 PHE A 2 3.749 3.299 -4.957 1.00 1.00 H new ATOM 0 HD2 PHE A 2 6.073 0.069 -3.434 1.00 1.00 H new ATOM 0 HE1 PHE A 2 3.103 1.923 -6.883 1.00 1.00 H new ATOM 0 HE2 PHE A 2 5.437 -1.289 -5.365 1.00 1.00 H new ATOM 0 HZ PHE A 2 3.942 -0.380 -7.088 1.00 1.00 H new ATOM 35 N THR A 3 3.314 4.953 -2.576 1.00 1.00 N ATOM 36 CA THR A 3 2.276 5.886 -3.118 1.00 1.00 C ATOM 37 C THR A 3 2.792 6.666 -4.329 1.00 1.00 C ATOM 38 O THR A 3 3.953 6.598 -4.685 1.00 1.00 O ATOM 39 CB THR A 3 1.865 6.891 -2.026 1.00 1.00 C ATOM 40 OG1 THR A 3 3.060 7.599 -1.718 1.00 1.00 O ATOM 41 CG2 THR A 3 1.465 6.196 -0.709 1.00 1.00 C ATOM 0 H THR A 3 4.198 5.397 -2.327 1.00 1.00 H new ATOM 0 HA THR A 3 1.423 5.284 -3.430 1.00 1.00 H new ATOM 0 HB THR A 3 1.027 7.490 -2.383 1.00 1.00 H new ATOM 0 HG1 THR A 3 3.725 6.976 -1.357 1.00 1.00 H new ATOM 0 HG21 THR A 3 1.184 6.948 0.028 1.00 1.00 H new ATOM 0 HG22 THR A 3 0.620 5.532 -0.890 1.00 1.00 H new ATOM 0 HG23 THR A 3 2.308 5.616 -0.333 1.00 1.00 H new ATOM 49 N ASP A 4 1.871 7.386 -4.909 1.00 1.00 N ATOM 50 CA ASP A 4 2.096 8.233 -6.084 1.00 1.00 C ATOM 51 C ASP A 4 1.812 9.692 -5.656 1.00 1.00 C ATOM 52 O ASP A 4 1.509 10.534 -6.478 1.00 1.00 O ATOM 53 CB ASP A 4 1.130 7.714 -7.138 1.00 1.00 C ATOM 54 CG ASP A 4 -0.220 7.289 -6.532 1.00 1.00 C ATOM 55 OD1 ASP A 4 -0.908 8.177 -6.052 1.00 1.00 O ATOM 56 OD2 ASP A 4 -0.489 6.101 -6.582 1.00 1.00 O ATOM 0 H ASP A 4 0.907 7.411 -4.578 1.00 1.00 H new ATOM 0 HA ASP A 4 3.109 8.208 -6.486 1.00 1.00 H new ATOM 0 HB2 ASP A 4 0.962 8.488 -7.887 1.00 1.00 H new ATOM 0 HB3 ASP A 4 1.579 6.864 -7.653 1.00 1.00 H new ATOM 61 N VAL A 5 1.923 9.932 -4.368 1.00 1.00 N ATOM 62 CA VAL A 5 1.683 11.293 -3.792 1.00 1.00 C ATOM 63 C VAL A 5 2.927 11.732 -3.007 1.00 1.00 C ATOM 64 O VAL A 5 3.657 10.907 -2.489 1.00 1.00 O ATOM 65 CB VAL A 5 0.444 11.210 -2.861 1.00 1.00 C ATOM 66 CG1 VAL A 5 0.122 12.589 -2.235 1.00 1.00 C ATOM 67 CG2 VAL A 5 -0.777 10.728 -3.661 1.00 1.00 C ATOM 0 H VAL A 5 2.176 9.224 -3.679 1.00 1.00 H new ATOM 0 HA VAL A 5 1.497 12.025 -4.578 1.00 1.00 H new ATOM 0 HB VAL A 5 0.672 10.505 -2.061 1.00 1.00 H new ATOM 0 HG11 VAL A 5 -0.751 12.500 -1.588 1.00 1.00 H new ATOM 0 HG12 VAL A 5 0.975 12.931 -1.649 1.00 1.00 H new ATOM 0 HG13 VAL A 5 -0.086 13.309 -3.027 1.00 1.00 H new ATOM 0 HG21 VAL A 5 -1.644 10.671 -3.003 1.00 1.00 H new ATOM 0 HG22 VAL A 5 -0.981 11.429 -4.471 1.00 1.00 H new ATOM 0 HG23 VAL A 5 -0.573 9.742 -4.078 1.00 1.00 H new ATOM 77 N LYS A 6 3.120 13.027 -2.943 1.00 1.00 N ATOM 78 CA LYS A 6 4.295 13.592 -2.207 1.00 1.00 C ATOM 79 C LYS A 6 4.139 13.430 -0.684 1.00 1.00 C ATOM 80 O LYS A 6 3.034 13.245 -0.208 1.00 1.00 O ATOM 81 CB LYS A 6 4.435 15.087 -2.568 1.00 1.00 C ATOM 82 CG LYS A 6 3.164 15.871 -2.162 1.00 1.00 C ATOM 83 CD LYS A 6 3.345 17.353 -2.548 1.00 1.00 C ATOM 84 CE LYS A 6 2.099 18.149 -2.125 1.00 1.00 C ATOM 85 NZ LYS A 6 0.893 17.660 -2.854 1.00 1.00 N ATOM 0 H LYS A 6 2.509 13.722 -3.372 1.00 1.00 H new ATOM 0 HA LYS A 6 5.190 13.046 -2.504 1.00 1.00 H new ATOM 0 HB2 LYS A 6 5.304 15.508 -2.063 1.00 1.00 H new ATOM 0 HB3 LYS A 6 4.606 15.193 -3.639 1.00 1.00 H new ATOM 0 HG2 LYS A 6 2.289 15.456 -2.662 1.00 1.00 H new ATOM 0 HG3 LYS A 6 2.991 15.779 -1.090 1.00 1.00 H new ATOM 0 HD2 LYS A 6 4.232 17.760 -2.063 1.00 1.00 H new ATOM 0 HD3 LYS A 6 3.500 17.444 -3.623 1.00 1.00 H new ATOM 0 HE2 LYS A 6 1.946 18.051 -1.050 1.00 1.00 H new ATOM 0 HE3 LYS A 6 2.250 19.209 -2.330 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 0.130 18.361 -2.772 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 1.127 17.519 -3.857 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 0.580 16.758 -2.442 1.00 1.00 H new ATOM 99 N CYS A 7 5.236 13.499 0.026 1.00 1.00 N ATOM 100 CA CYS A 7 5.168 13.357 1.515 1.00 1.00 C ATOM 101 C CYS A 7 6.055 14.386 2.214 1.00 1.00 C ATOM 102 O CYS A 7 7.064 14.809 1.681 1.00 1.00 O ATOM 103 CB CYS A 7 5.606 11.937 1.916 1.00 1.00 C ATOM 104 SG CYS A 7 7.273 11.331 1.555 1.00 1.00 S ATOM 0 H CYS A 7 6.170 13.646 -0.356 1.00 1.00 H new ATOM 0 HA CYS A 7 4.138 13.531 1.828 1.00 1.00 H new ATOM 0 HB2 CYS A 7 5.463 11.853 2.993 1.00 1.00 H new ATOM 0 HB3 CYS A 7 4.907 11.244 1.447 1.00 1.00 H new ATOM 109 N THR A 8 5.627 14.746 3.399 1.00 1.00 N ATOM 110 CA THR A 8 6.323 15.719 4.252 1.00 1.00 C ATOM 111 C THR A 8 6.315 15.174 5.686 1.00 1.00 C ATOM 112 O THR A 8 6.040 15.877 6.641 1.00 1.00 O ATOM 113 CB THR A 8 5.598 17.096 4.155 1.00 1.00 C ATOM 114 OG1 THR A 8 4.253 16.838 4.539 1.00 1.00 O ATOM 115 CG2 THR A 8 5.521 17.605 2.700 1.00 1.00 C ATOM 0 H THR A 8 4.774 14.374 3.818 1.00 1.00 H new ATOM 0 HA THR A 8 7.355 15.866 3.933 1.00 1.00 H new ATOM 0 HB THR A 8 6.127 17.829 4.764 1.00 1.00 H new ATOM 0 HG1 THR A 8 3.737 17.670 4.502 1.00 1.00 H new ATOM 0 HG21 THR A 8 5.009 18.567 2.678 1.00 1.00 H new ATOM 0 HG22 THR A 8 6.529 17.722 2.301 1.00 1.00 H new ATOM 0 HG23 THR A 8 4.971 16.887 2.092 1.00 1.00 H new ATOM 123 N GLY A 9 6.626 13.905 5.763 1.00 1.00 N ATOM 124 CA GLY A 9 6.679 13.172 7.064 1.00 1.00 C ATOM 125 C GLY A 9 5.657 12.032 7.068 1.00 1.00 C ATOM 126 O GLY A 9 4.716 12.029 6.297 1.00 1.00 O ATOM 0 H GLY A 9 6.852 13.329 4.952 1.00 1.00 H new ATOM 0 HA2 GLY A 9 7.681 12.773 7.225 1.00 1.00 H new ATOM 0 HA3 GLY A 9 6.473 13.858 7.886 1.00 1.00 H new ATOM 130 N SER A 10 5.892 11.095 7.949 1.00 1.00 N ATOM 131 CA SER A 10 5.016 9.909 8.103 1.00 1.00 C ATOM 132 C SER A 10 3.525 10.251 8.247 1.00 1.00 C ATOM 133 O SER A 10 2.703 9.752 7.511 1.00 1.00 O ATOM 134 CB SER A 10 5.499 9.137 9.318 1.00 1.00 C ATOM 135 OG SER A 10 6.842 8.793 9.010 1.00 1.00 O ATOM 0 H SER A 10 6.686 11.110 8.589 1.00 1.00 H new ATOM 0 HA SER A 10 5.087 9.316 7.191 1.00 1.00 H new ATOM 0 HB2 SER A 10 5.442 9.743 10.222 1.00 1.00 H new ATOM 0 HB3 SER A 10 4.891 8.249 9.491 1.00 1.00 H new ATOM 0 HG SER A 10 7.229 8.288 9.755 1.00 1.00 H new ATOM 141 N LYS A 11 3.249 11.094 9.210 1.00 1.00 N ATOM 142 CA LYS A 11 1.877 11.576 9.540 1.00 1.00 C ATOM 143 C LYS A 11 0.985 11.881 8.333 1.00 1.00 C ATOM 144 O LYS A 11 -0.196 11.638 8.363 1.00 1.00 O ATOM 145 CB LYS A 11 2.050 12.821 10.431 1.00 1.00 C ATOM 146 CG LYS A 11 3.006 13.856 9.761 1.00 1.00 C ATOM 147 CD LYS A 11 3.043 15.179 10.562 1.00 1.00 C ATOM 148 CE LYS A 11 3.648 14.959 11.963 1.00 1.00 C ATOM 149 NZ LYS A 11 3.718 16.257 12.691 1.00 1.00 N ATOM 0 H LYS A 11 3.968 11.489 9.816 1.00 1.00 H new ATOM 0 HA LYS A 11 1.347 10.770 10.048 1.00 1.00 H new ATOM 0 HB2 LYS A 11 1.079 13.281 10.612 1.00 1.00 H new ATOM 0 HB3 LYS A 11 2.449 12.526 11.401 1.00 1.00 H new ATOM 0 HG2 LYS A 11 4.011 13.439 9.696 1.00 1.00 H new ATOM 0 HG3 LYS A 11 2.676 14.054 8.741 1.00 1.00 H new ATOM 0 HD2 LYS A 11 3.631 15.920 10.020 1.00 1.00 H new ATOM 0 HD3 LYS A 11 2.034 15.580 10.656 1.00 1.00 H new ATOM 0 HE2 LYS A 11 3.041 14.249 12.524 1.00 1.00 H new ATOM 0 HE3 LYS A 11 4.645 14.526 11.875 1.00 1.00 H new ATOM 0 HZ1 LYS A 11 4.127 16.104 13.635 1.00 1.00 H new ATOM 0 HZ2 LYS A 11 4.315 16.922 12.159 1.00 1.00 H new ATOM 0 HZ3 LYS A 11 2.761 16.653 12.788 1.00 1.00 H new ATOM 163 N GLN A 12 1.596 12.412 7.310 1.00 1.00 N ATOM 164 CA GLN A 12 0.869 12.770 6.059 1.00 1.00 C ATOM 165 C GLN A 12 0.418 11.533 5.269 1.00 1.00 C ATOM 166 O GLN A 12 -0.621 11.521 4.652 1.00 1.00 O ATOM 167 CB GLN A 12 1.801 13.634 5.231 1.00 1.00 C ATOM 168 CG GLN A 12 1.483 15.143 5.375 1.00 1.00 C ATOM 169 CD GLN A 12 1.678 15.603 6.829 1.00 1.00 C ATOM 170 OE1 GLN A 12 0.888 15.303 7.703 1.00 1.00 O ATOM 171 NE2 GLN A 12 2.719 16.329 7.132 1.00 1.00 N ATOM 0 H GLN A 12 2.595 12.618 7.289 1.00 1.00 H new ATOM 0 HA GLN A 12 -0.045 13.308 6.309 1.00 1.00 H new ATOM 0 HB2 GLN A 12 2.831 13.451 5.537 1.00 1.00 H new ATOM 0 HB3 GLN A 12 1.724 13.347 4.182 1.00 1.00 H new ATOM 0 HG2 GLN A 12 2.131 15.721 4.716 1.00 1.00 H new ATOM 0 HG3 GLN A 12 0.457 15.335 5.062 1.00 1.00 H new ATOM 0 HE21 GLN A 12 3.389 16.587 6.408 1.00 1.00 H new ATOM 0 HE22 GLN A 12 2.863 16.638 8.093 1.00 1.00 H new ATOM 180 N CYS A 13 1.244 10.525 5.331 1.00 1.00 N ATOM 181 CA CYS A 13 0.985 9.244 4.632 1.00 1.00 C ATOM 182 C CYS A 13 -0.105 8.424 5.306 1.00 1.00 C ATOM 183 O CYS A 13 -0.653 7.533 4.690 1.00 1.00 O ATOM 184 CB CYS A 13 2.301 8.494 4.605 1.00 1.00 C ATOM 185 SG CYS A 13 3.683 9.431 3.915 1.00 1.00 S ATOM 0 H CYS A 13 2.117 10.543 5.858 1.00 1.00 H new ATOM 0 HA CYS A 13 0.617 9.435 3.624 1.00 1.00 H new ATOM 0 HB2 CYS A 13 2.554 8.193 5.622 1.00 1.00 H new ATOM 0 HB3 CYS A 13 2.172 7.580 4.025 1.00 1.00 H new ATOM 190 N TRP A 14 -0.400 8.731 6.545 1.00 1.00 N ATOM 191 CA TRP A 14 -1.459 7.985 7.267 1.00 1.00 C ATOM 192 C TRP A 14 -2.841 8.183 6.583 1.00 1.00 C ATOM 193 O TRP A 14 -3.414 7.203 6.142 1.00 1.00 O ATOM 194 CB TRP A 14 -1.414 8.505 8.714 1.00 1.00 C ATOM 195 CG TRP A 14 -0.262 7.848 9.494 1.00 1.00 C ATOM 196 CD1 TRP A 14 0.991 7.651 9.025 1.00 1.00 C ATOM 197 CD2 TRP A 14 -0.340 7.373 10.757 1.00 1.00 C ATOM 198 NE1 TRP A 14 1.603 7.068 10.035 1.00 1.00 N ATOM 199 CE2 TRP A 14 0.886 6.853 11.126 1.00 1.00 C ATOM 200 CE3 TRP A 14 -1.402 7.336 11.658 1.00 1.00 C ATOM 201 CZ2 TRP A 14 1.065 6.297 12.390 1.00 1.00 C ATOM 202 CZ3 TRP A 14 -1.226 6.781 12.922 1.00 1.00 C ATOM 203 CH2 TRP A 14 0.004 6.262 13.289 1.00 1.00 C ATOM 0 H TRP A 14 0.052 9.470 7.083 1.00 1.00 H new ATOM 0 HA TRP A 14 -1.297 6.907 7.252 1.00 1.00 H new ATOM 0 HB2 TRP A 14 -1.287 9.588 8.713 1.00 1.00 H new ATOM 0 HB3 TRP A 14 -2.362 8.295 9.210 1.00 1.00 H new ATOM 0 HD1 TRP A 14 1.393 7.909 8.056 1.00 1.00 H new ATOM 0 HE1 TRP A 14 2.584 6.795 9.979 1.00 1.00 H new ATOM 0 HE3 TRP A 14 -2.363 7.739 11.375 1.00 1.00 H new ATOM 0 HZ2 TRP A 14 2.026 5.893 12.672 1.00 1.00 H new ATOM 0 HZ3 TRP A 14 -2.051 6.755 13.618 1.00 1.00 H new ATOM 0 HH2 TRP A 14 0.139 5.831 14.270 1.00 1.00 H new ATOM 214 N PRO A 15 -3.347 9.400 6.493 1.00 1.00 N ATOM 215 CA PRO A 15 -4.638 9.695 5.806 1.00 1.00 C ATOM 216 C PRO A 15 -4.545 9.418 4.299 1.00 1.00 C ATOM 217 O PRO A 15 -5.433 8.812 3.738 1.00 1.00 O ATOM 218 CB PRO A 15 -4.914 11.163 6.139 1.00 1.00 C ATOM 219 CG PRO A 15 -3.492 11.749 6.250 1.00 1.00 C ATOM 220 CD PRO A 15 -2.744 10.655 7.029 1.00 1.00 C ATOM 0 HA PRO A 15 -5.457 9.057 6.139 1.00 1.00 H new ATOM 0 HB2 PRO A 15 -5.496 11.654 5.359 1.00 1.00 H new ATOM 0 HB3 PRO A 15 -5.472 11.271 7.069 1.00 1.00 H new ATOM 0 HG2 PRO A 15 -3.048 11.926 5.270 1.00 1.00 H new ATOM 0 HG3 PRO A 15 -3.485 12.702 6.780 1.00 1.00 H new ATOM 0 HD2 PRO A 15 -1.669 10.695 6.852 1.00 1.00 H new ATOM 0 HD3 PRO A 15 -2.894 10.749 8.104 1.00 1.00 H new ATOM 228 N VAL A 16 -3.475 9.876 3.694 1.00 1.00 N ATOM 229 CA VAL A 16 -3.264 9.670 2.224 1.00 1.00 C ATOM 230 C VAL A 16 -3.337 8.178 1.858 1.00 1.00 C ATOM 231 O VAL A 16 -3.981 7.797 0.893 1.00 1.00 O ATOM 232 CB VAL A 16 -1.909 10.282 1.873 1.00 1.00 C ATOM 233 CG1 VAL A 16 -1.441 9.909 0.449 1.00 1.00 C ATOM 234 CG2 VAL A 16 -2.000 11.825 1.969 1.00 1.00 C ATOM 0 H VAL A 16 -2.729 10.391 4.162 1.00 1.00 H new ATOM 0 HA VAL A 16 -4.050 10.156 1.647 1.00 1.00 H new ATOM 0 HB VAL A 16 -1.185 9.883 2.583 1.00 1.00 H new ATOM 0 HG11 VAL A 16 -0.473 10.370 0.252 1.00 1.00 H new ATOM 0 HG12 VAL A 16 -1.350 8.826 0.368 1.00 1.00 H new ATOM 0 HG13 VAL A 16 -2.169 10.268 -0.279 1.00 1.00 H new ATOM 0 HG21 VAL A 16 -1.034 12.263 1.719 1.00 1.00 H new ATOM 0 HG22 VAL A 16 -2.755 12.189 1.272 1.00 1.00 H new ATOM 0 HG23 VAL A 16 -2.276 12.111 2.984 1.00 1.00 H new ATOM 244 N CYS A 17 -2.672 7.379 2.653 1.00 1.00 N ATOM 245 CA CYS A 17 -2.681 5.912 2.387 1.00 1.00 C ATOM 246 C CYS A 17 -4.084 5.395 2.698 1.00 1.00 C ATOM 247 O CYS A 17 -4.654 4.680 1.901 1.00 1.00 O ATOM 248 CB CYS A 17 -1.689 5.179 3.284 1.00 1.00 C ATOM 249 SG CYS A 17 -1.652 3.402 2.957 1.00 1.00 S ATOM 0 H CYS A 17 -2.130 7.675 3.465 1.00 1.00 H new ATOM 0 HA CYS A 17 -2.400 5.736 1.349 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -0.692 5.594 3.135 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -1.952 5.349 4.328 1.00 1.00 H new ATOM 254 N LYS A 18 -4.597 5.768 3.848 1.00 1.00 N ATOM 255 CA LYS A 18 -5.970 5.332 4.264 1.00 1.00 C ATOM 256 C LYS A 18 -6.943 5.561 3.091 1.00 1.00 C ATOM 257 O LYS A 18 -7.833 4.777 2.827 1.00 1.00 O ATOM 258 CB LYS A 18 -6.405 6.162 5.485 1.00 1.00 C ATOM 259 CG LYS A 18 -7.693 5.611 6.077 1.00 1.00 C ATOM 260 CD LYS A 18 -8.082 6.373 7.369 1.00 1.00 C ATOM 261 CE LYS A 18 -8.419 7.849 7.064 1.00 1.00 C ATOM 262 NZ LYS A 18 -8.832 8.541 8.319 1.00 1.00 N ATOM 0 H LYS A 18 -4.117 6.363 4.524 1.00 1.00 H new ATOM 0 HA LYS A 18 -5.972 4.275 4.529 1.00 1.00 H new ATOM 0 HB2 LYS A 18 -5.618 6.150 6.239 1.00 1.00 H new ATOM 0 HB3 LYS A 18 -6.549 7.202 5.192 1.00 1.00 H new ATOM 0 HG2 LYS A 18 -8.497 5.693 5.346 1.00 1.00 H new ATOM 0 HG3 LYS A 18 -7.571 4.551 6.299 1.00 1.00 H new ATOM 0 HD2 LYS A 18 -8.940 5.890 7.835 1.00 1.00 H new ATOM 0 HD3 LYS A 18 -7.261 6.325 8.085 1.00 1.00 H new ATOM 0 HE2 LYS A 18 -7.552 8.348 6.631 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -9.220 7.904 6.327 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -9.058 9.534 8.109 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 -9.671 8.071 8.715 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 -8.055 8.501 9.009 1.00 1.00 H new ATOM 276 N GLN A 19 -6.711 6.668 2.433 1.00 1.00 N ATOM 277 CA GLN A 19 -7.538 7.082 1.265 1.00 1.00 C ATOM 278 C GLN A 19 -7.297 6.195 0.031 1.00 1.00 C ATOM 279 O GLN A 19 -8.223 5.585 -0.459 1.00 1.00 O ATOM 280 CB GLN A 19 -7.204 8.559 0.951 1.00 1.00 C ATOM 281 CG GLN A 19 -8.072 9.078 -0.206 1.00 1.00 C ATOM 282 CD GLN A 19 -7.695 10.536 -0.500 1.00 1.00 C ATOM 283 OE1 GLN A 19 -7.851 11.413 0.319 1.00 1.00 O ATOM 284 NE2 GLN A 19 -7.195 10.837 -1.666 1.00 1.00 N ATOM 0 H GLN A 19 -5.961 7.319 2.666 1.00 1.00 H new ATOM 0 HA GLN A 19 -8.592 6.968 1.516 1.00 1.00 H new ATOM 0 HB2 GLN A 19 -7.368 9.171 1.838 1.00 1.00 H new ATOM 0 HB3 GLN A 19 -6.150 8.651 0.691 1.00 1.00 H new ATOM 0 HG2 GLN A 19 -7.922 8.464 -1.094 1.00 1.00 H new ATOM 0 HG3 GLN A 19 -9.128 9.008 0.055 1.00 1.00 H new ATOM 0 HE21 GLN A 19 -7.058 10.108 -2.366 1.00 1.00 H new ATOM 0 HE22 GLN A 19 -6.941 11.802 -1.878 1.00 1.00 H new ATOM 293 N MET A 20 -6.069 6.141 -0.421 1.00 1.00 N ATOM 294 CA MET A 20 -5.714 5.337 -1.598 1.00 1.00 C ATOM 295 C MET A 20 -5.787 3.811 -1.442 1.00 1.00 C ATOM 296 O MET A 20 -6.442 3.142 -2.218 1.00 1.00 O ATOM 297 CB MET A 20 -4.306 5.750 -2.011 1.00 1.00 C ATOM 298 CG MET A 20 -4.278 7.214 -2.494 1.00 1.00 C ATOM 299 SD MET A 20 -2.779 7.761 -3.350 1.00 1.00 S ATOM 300 CE MET A 20 -1.598 7.536 -1.998 1.00 1.00 C ATOM 0 H MET A 20 -5.285 6.641 -0.001 1.00 1.00 H new ATOM 0 HA MET A 20 -6.472 5.547 -2.353 1.00 1.00 H new ATOM 0 HB2 MET A 20 -3.626 5.629 -1.168 1.00 1.00 H new ATOM 0 HB3 MET A 20 -3.949 5.094 -2.805 1.00 1.00 H new ATOM 0 HG2 MET A 20 -5.126 7.368 -3.161 1.00 1.00 H new ATOM 0 HG3 MET A 20 -4.431 7.860 -1.630 1.00 1.00 H new ATOM 0 HE1 MET A 20 -0.970 8.423 -1.912 1.00 1.00 H new ATOM 0 HE2 MET A 20 -2.139 7.383 -1.064 1.00 1.00 H new ATOM 0 HE3 MET A 20 -0.973 6.667 -2.202 1.00 1.00 H new ATOM 310 N PHE A 21 -5.110 3.316 -0.440 1.00 1.00 N ATOM 311 CA PHE A 21 -5.072 1.852 -0.152 1.00 1.00 C ATOM 312 C PHE A 21 -6.045 1.442 0.958 1.00 1.00 C ATOM 313 O PHE A 21 -6.896 0.603 0.736 1.00 1.00 O ATOM 314 CB PHE A 21 -3.623 1.527 0.210 1.00 1.00 C ATOM 315 CG PHE A 21 -2.703 1.838 -0.974 1.00 1.00 C ATOM 316 CD1 PHE A 21 -2.702 1.016 -2.087 1.00 1.00 C ATOM 317 CD2 PHE A 21 -1.872 2.945 -0.956 1.00 1.00 C ATOM 318 CE1 PHE A 21 -1.884 1.293 -3.163 1.00 1.00 C ATOM 319 CE2 PHE A 21 -1.055 3.223 -2.032 1.00 1.00 C ATOM 320 CZ PHE A 21 -1.061 2.398 -3.136 1.00 1.00 C ATOM 0 H PHE A 21 -4.566 3.883 0.210 1.00 1.00 H new ATOM 0 HA PHE A 21 -5.398 1.284 -1.023 1.00 1.00 H new ATOM 0 HB2 PHE A 21 -3.318 2.108 1.080 1.00 1.00 H new ATOM 0 HB3 PHE A 21 -3.535 0.475 0.483 1.00 1.00 H new ATOM 0 HD1 PHE A 21 -3.347 0.150 -2.114 1.00 1.00 H new ATOM 0 HD2 PHE A 21 -1.863 3.595 -0.094 1.00 1.00 H new ATOM 0 HE1 PHE A 21 -1.889 0.644 -4.026 1.00 1.00 H new ATOM 0 HE2 PHE A 21 -0.410 4.089 -2.009 1.00 1.00 H new ATOM 0 HZ PHE A 21 -0.422 2.617 -3.979 1.00 1.00 H new ATOM 330 N GLY A 22 -5.892 2.037 2.114 1.00 1.00 N ATOM 331 CA GLY A 22 -6.774 1.728 3.281 1.00 1.00 C ATOM 332 C GLY A 22 -5.970 1.233 4.483 1.00 1.00 C ATOM 333 O GLY A 22 -6.425 0.394 5.234 1.00 1.00 O ATOM 0 H GLY A 22 -5.177 2.740 2.302 1.00 1.00 H new ATOM 0 HA2 GLY A 22 -7.334 2.621 3.560 1.00 1.00 H new ATOM 0 HA3 GLY A 22 -7.504 0.971 2.995 1.00 1.00 H new ATOM 337 N LYS A 23 -4.788 1.780 4.615 1.00 1.00 N ATOM 338 CA LYS A 23 -3.868 1.418 5.736 1.00 1.00 C ATOM 339 C LYS A 23 -3.571 2.749 6.450 1.00 1.00 C ATOM 340 O LYS A 23 -2.844 3.564 5.915 1.00 1.00 O ATOM 341 CB LYS A 23 -2.544 0.798 5.192 1.00 1.00 C ATOM 342 CG LYS A 23 -2.754 -0.592 4.544 1.00 1.00 C ATOM 343 CD LYS A 23 -3.418 -0.504 3.153 1.00 1.00 C ATOM 344 CE LYS A 23 -3.487 -1.912 2.540 1.00 1.00 C ATOM 345 NZ LYS A 23 -4.233 -1.869 1.250 1.00 1.00 N ATOM 0 H LYS A 23 -4.413 2.481 3.975 1.00 1.00 H new ATOM 0 HA LYS A 23 -4.313 0.677 6.399 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -2.107 1.474 4.457 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -1.828 0.709 6.009 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -1.791 -1.095 4.452 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -3.373 -1.205 5.200 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -4.419 -0.082 3.240 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -2.847 0.161 2.505 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -2.480 -2.296 2.375 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -3.979 -2.595 3.232 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 -4.726 -2.773 1.104 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -4.928 -1.096 1.276 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 -3.566 -1.708 0.468 1.00 1.00 H new ATOM 359 N PRO A 24 -4.127 2.957 7.625 1.00 1.00 N ATOM 360 CA PRO A 24 -4.223 4.308 8.248 1.00 1.00 C ATOM 361 C PRO A 24 -2.862 4.851 8.681 1.00 1.00 C ATOM 362 O PRO A 24 -2.763 5.972 9.135 1.00 1.00 O ATOM 363 CB PRO A 24 -5.181 4.111 9.409 1.00 1.00 C ATOM 364 CG PRO A 24 -4.795 2.688 9.861 1.00 1.00 C ATOM 365 CD PRO A 24 -4.720 1.921 8.519 1.00 1.00 C ATOM 0 HA PRO A 24 -4.582 5.063 7.549 1.00 1.00 H new ATOM 0 HB2 PRO A 24 -5.033 4.850 10.197 1.00 1.00 H new ATOM 0 HB3 PRO A 24 -6.224 4.178 9.100 1.00 1.00 H new ATOM 0 HG2 PRO A 24 -3.842 2.674 10.390 1.00 1.00 H new ATOM 0 HG3 PRO A 24 -5.539 2.259 10.533 1.00 1.00 H new ATOM 0 HD2 PRO A 24 -4.095 1.031 8.588 1.00 1.00 H new ATOM 0 HD3 PRO A 24 -5.702 1.595 8.176 1.00 1.00 H new ATOM 373 N ASN A 25 -1.862 4.028 8.528 1.00 1.00 N ATOM 374 CA ASN A 25 -0.484 4.370 8.883 1.00 1.00 C ATOM 375 C ASN A 25 0.274 4.577 7.585 1.00 1.00 C ATOM 376 O ASN A 25 -0.267 4.601 6.500 1.00 1.00 O ATOM 377 CB ASN A 25 0.073 3.215 9.673 1.00 1.00 C ATOM 378 CG ASN A 25 -0.903 2.748 10.753 1.00 1.00 C ATOM 379 OD1 ASN A 25 -1.253 3.485 11.653 1.00 1.00 O ATOM 380 ND2 ASN A 25 -1.373 1.533 10.692 1.00 1.00 N ATOM 0 H ASN A 25 -1.967 3.086 8.150 1.00 1.00 H new ATOM 0 HA ASN A 25 -0.408 5.276 9.484 1.00 1.00 H new ATOM 0 HB2 ASN A 25 0.295 2.387 9.000 1.00 1.00 H new ATOM 0 HB3 ASN A 25 1.014 3.511 10.136 1.00 1.00 H new ATOM 0 HD21 ASN A 25 -2.032 1.205 11.398 1.00 1.00 H new ATOM 0 HD22 ASN A 25 -1.082 0.911 9.938 1.00 1.00 H new ATOM 387 N GLY A 26 1.549 4.721 7.777 1.00 1.00 N ATOM 388 CA GLY A 26 2.483 4.929 6.644 1.00 1.00 C ATOM 389 C GLY A 26 3.613 5.855 7.054 1.00 1.00 C ATOM 390 O GLY A 26 3.538 6.545 8.052 1.00 1.00 O ATOM 0 H GLY A 26 1.994 4.703 8.695 1.00 1.00 H new ATOM 0 HA2 GLY A 26 2.889 3.971 6.318 1.00 1.00 H new ATOM 0 HA3 GLY A 26 1.947 5.353 5.795 1.00 1.00 H new ATOM 394 N LYS A 27 4.636 5.829 6.247 1.00 1.00 N ATOM 395 CA LYS A 27 5.829 6.682 6.516 1.00 1.00 C ATOM 396 C LYS A 27 6.218 7.397 5.222 1.00 1.00 C ATOM 397 O LYS A 27 5.600 7.162 4.205 1.00 1.00 O ATOM 398 CB LYS A 27 6.993 5.782 7.057 1.00 1.00 C ATOM 399 CG LYS A 27 7.623 4.815 6.016 1.00 1.00 C ATOM 400 CD LYS A 27 7.209 3.351 6.104 1.00 1.00 C ATOM 401 CE LYS A 27 5.720 3.165 5.852 1.00 1.00 C ATOM 402 NZ LYS A 27 5.418 1.717 5.752 1.00 1.00 N ATOM 0 H LYS A 27 4.698 5.251 5.409 1.00 1.00 H new ATOM 0 HA LYS A 27 5.610 7.435 7.273 1.00 1.00 H new ATOM 0 HB2 LYS A 27 7.778 6.429 7.449 1.00 1.00 H new ATOM 0 HB3 LYS A 27 6.617 5.194 7.894 1.00 1.00 H new ATOM 0 HG2 LYS A 27 7.375 5.179 5.019 1.00 1.00 H new ATOM 0 HG3 LYS A 27 8.707 4.869 6.114 1.00 1.00 H new ATOM 0 HD2 LYS A 27 7.775 2.769 5.377 1.00 1.00 H new ATOM 0 HD3 LYS A 27 7.462 2.961 7.090 1.00 1.00 H new ATOM 0 HE2 LYS A 27 5.144 3.614 6.661 1.00 1.00 H new ATOM 0 HE3 LYS A 27 5.429 3.673 4.933 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 4.818 1.544 4.920 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 6.305 1.183 5.656 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 4.918 1.407 6.609 1.00 1.00 H new ATOM 416 N CYS A 28 7.216 8.243 5.268 1.00 1.00 N ATOM 417 CA CYS A 28 7.651 8.973 4.049 1.00 1.00 C ATOM 418 C CYS A 28 8.967 8.394 3.509 1.00 1.00 C ATOM 419 O CYS A 28 9.733 7.801 4.244 1.00 1.00 O ATOM 420 CB CYS A 28 7.792 10.461 4.435 1.00 1.00 C ATOM 421 SG CYS A 28 8.365 11.675 3.219 1.00 1.00 S ATOM 0 H CYS A 28 7.751 8.458 6.110 1.00 1.00 H new ATOM 0 HA CYS A 28 6.920 8.866 3.247 1.00 1.00 H new ATOM 0 HB2 CYS A 28 6.817 10.796 4.789 1.00 1.00 H new ATOM 0 HB3 CYS A 28 8.473 10.510 5.284 1.00 1.00 H new ATOM 426 N MET A 29 9.177 8.593 2.230 1.00 1.00 N ATOM 427 CA MET A 29 10.388 8.108 1.525 1.00 1.00 C ATOM 428 C MET A 29 10.945 9.283 0.723 1.00 1.00 C ATOM 429 O MET A 29 10.690 9.404 -0.452 1.00 1.00 O ATOM 430 CB MET A 29 10.033 6.934 0.566 1.00 1.00 C ATOM 431 CG MET A 29 9.345 5.787 1.316 1.00 1.00 C ATOM 432 SD MET A 29 9.038 4.276 0.365 1.00 1.00 S ATOM 433 CE MET A 29 7.659 4.848 -0.652 1.00 1.00 C ATOM 0 H MET A 29 8.524 9.095 1.628 1.00 1.00 H new ATOM 0 HA MET A 29 11.121 7.739 2.242 1.00 1.00 H new ATOM 0 HB2 MET A 29 9.379 7.296 -0.228 1.00 1.00 H new ATOM 0 HB3 MET A 29 10.941 6.565 0.088 1.00 1.00 H new ATOM 0 HG2 MET A 29 9.956 5.529 2.181 1.00 1.00 H new ATOM 0 HG3 MET A 29 8.391 6.151 1.697 1.00 1.00 H new ATOM 0 HE1 MET A 29 6.769 4.262 -0.422 1.00 1.00 H new ATOM 0 HE2 MET A 29 7.465 5.900 -0.443 1.00 1.00 H new ATOM 0 HE3 MET A 29 7.910 4.728 -1.706 1.00 1.00 H new ATOM 443 N ASN A 30 11.687 10.101 1.428 1.00 1.00 N ATOM 444 CA ASN A 30 12.340 11.326 0.868 1.00 1.00 C ATOM 445 C ASN A 30 11.551 11.928 -0.296 1.00 1.00 C ATOM 446 O ASN A 30 12.071 12.184 -1.367 1.00 1.00 O ATOM 447 CB ASN A 30 13.772 10.938 0.422 1.00 1.00 C ATOM 448 CG ASN A 30 14.577 10.424 1.625 1.00 1.00 C ATOM 449 OD1 ASN A 30 14.256 9.417 2.225 1.00 1.00 O ATOM 450 ND2 ASN A 30 15.631 11.089 2.011 1.00 1.00 N ATOM 0 H ASN A 30 11.875 9.960 2.421 1.00 1.00 H new ATOM 0 HA ASN A 30 12.372 12.097 1.638 1.00 1.00 H new ATOM 0 HB2 ASN A 30 13.726 10.170 -0.350 1.00 1.00 H new ATOM 0 HB3 ASN A 30 14.271 11.802 -0.018 1.00 1.00 H new ATOM 0 HD21 ASN A 30 16.176 10.762 2.809 1.00 1.00 H new ATOM 0 HD22 ASN A 30 15.910 11.936 1.515 1.00 1.00 H new ATOM 457 N GLY A 31 10.287 12.121 -0.014 1.00 1.00 N ATOM 458 CA GLY A 31 9.350 12.698 -1.013 1.00 1.00 C ATOM 459 C GLY A 31 8.096 11.897 -1.321 1.00 1.00 C ATOM 460 O GLY A 31 7.092 12.516 -1.591 1.00 1.00 O ATOM 0 H GLY A 31 9.862 11.897 0.886 1.00 1.00 H new ATOM 0 HA2 GLY A 31 9.045 13.684 -0.663 1.00 1.00 H new ATOM 0 HA3 GLY A 31 9.896 12.845 -1.945 1.00 1.00 H new ATOM 464 N LYS A 32 8.129 10.591 -1.304 1.00 1.00 N ATOM 465 CA LYS A 32 6.925 9.810 -1.601 1.00 1.00 C ATOM 466 C LYS A 32 6.522 8.980 -0.389 1.00 1.00 C ATOM 467 O LYS A 32 7.344 8.433 0.307 1.00 1.00 O ATOM 468 CB LYS A 32 7.206 8.888 -2.700 1.00 1.00 C ATOM 469 CG LYS A 32 7.944 9.486 -3.912 1.00 1.00 C ATOM 470 CD LYS A 32 9.478 9.566 -3.681 1.00 1.00 C ATOM 471 CE LYS A 32 10.156 10.106 -4.947 1.00 1.00 C ATOM 472 NZ LYS A 32 11.627 10.217 -4.723 1.00 1.00 N ATOM 0 H LYS A 32 8.959 10.037 -1.092 1.00 1.00 H new ATOM 0 HA LYS A 32 6.122 10.499 -1.865 1.00 1.00 H new ATOM 0 HB2 LYS A 32 7.799 8.060 -2.311 1.00 1.00 H new ATOM 0 HB3 LYS A 32 6.262 8.468 -3.046 1.00 1.00 H new ATOM 0 HG2 LYS A 32 7.742 8.879 -4.795 1.00 1.00 H new ATOM 0 HG3 LYS A 32 7.556 10.484 -4.116 1.00 1.00 H new ATOM 0 HD2 LYS A 32 9.696 10.215 -2.833 1.00 1.00 H new ATOM 0 HD3 LYS A 32 9.872 8.580 -3.437 1.00 1.00 H new ATOM 0 HE2 LYS A 32 9.956 9.443 -5.789 1.00 1.00 H new ATOM 0 HE3 LYS A 32 9.743 11.081 -5.204 1.00 1.00 H new ATOM 0 HZ1 LYS A 32 12.082 10.583 -5.583 1.00 1.00 H new ATOM 0 HZ2 LYS A 32 11.810 10.866 -3.931 1.00 1.00 H new ATOM 0 HZ3 LYS A 32 12.016 9.279 -4.498 1.00 1.00 H new ATOM 486 N CYS A 33 5.243 8.914 -0.203 1.00 1.00 N ATOM 487 CA CYS A 33 4.663 8.154 0.917 1.00 1.00 C ATOM 488 C CYS A 33 4.745 6.628 0.765 1.00 1.00 C ATOM 489 O CYS A 33 4.841 6.093 -0.314 1.00 1.00 O ATOM 490 CB CYS A 33 3.219 8.622 1.072 1.00 1.00 C ATOM 491 SG CYS A 33 2.949 10.055 2.139 1.00 1.00 S ATOM 0 H CYS A 33 4.556 9.371 -0.802 1.00 1.00 H new ATOM 0 HA CYS A 33 5.252 8.356 1.812 1.00 1.00 H new ATOM 0 HB2 CYS A 33 2.827 8.855 0.082 1.00 1.00 H new ATOM 0 HB3 CYS A 33 2.630 7.791 1.461 1.00 1.00 H new ATOM 496 N ARG A 34 4.701 5.996 1.906 1.00 1.00 N ATOM 497 CA ARG A 34 4.755 4.525 2.053 1.00 1.00 C ATOM 498 C ARG A 34 3.661 4.167 3.069 1.00 1.00 C ATOM 499 O ARG A 34 3.329 4.970 3.919 1.00 1.00 O ATOM 500 CB ARG A 34 6.128 4.162 2.570 1.00 1.00 C ATOM 501 CG ARG A 34 6.250 2.641 2.862 1.00 1.00 C ATOM 502 CD ARG A 34 6.279 1.837 1.552 1.00 1.00 C ATOM 503 NE ARG A 34 6.214 0.388 1.900 1.00 1.00 N ATOM 504 CZ ARG A 34 7.164 -0.410 1.513 1.00 1.00 C ATOM 505 NH1 ARG A 34 8.196 -0.590 2.292 1.00 1.00 N ATOM 506 NH2 ARG A 34 7.051 -1.008 0.359 1.00 1.00 N ATOM 0 H ARG A 34 4.624 6.483 2.799 1.00 1.00 H new ATOM 0 HA ARG A 34 4.590 3.987 1.119 1.00 1.00 H new ATOM 0 HB2 ARG A 34 6.881 4.453 1.838 1.00 1.00 H new ATOM 0 HB3 ARG A 34 6.334 4.725 3.480 1.00 1.00 H new ATOM 0 HG2 ARG A 34 7.158 2.447 3.434 1.00 1.00 H new ATOM 0 HG3 ARG A 34 5.411 2.315 3.476 1.00 1.00 H new ATOM 0 HD2 ARG A 34 5.439 2.114 0.916 1.00 1.00 H new ATOM 0 HD3 ARG A 34 7.188 2.054 0.991 1.00 1.00 H new ATOM 0 HE ARG A 34 5.428 0.025 2.439 1.00 1.00 H new ATOM 0 HH11 ARG A 34 8.248 -0.108 3.189 1.00 1.00 H new ATOM 0 HH12 ARG A 34 8.950 -1.213 2.003 1.00 1.00 H new ATOM 0 HH21 ARG A 34 6.228 -0.845 -0.221 1.00 1.00 H new ATOM 0 HH22 ARG A 34 7.786 -1.638 0.037 1.00 1.00 H new ATOM 520 N CYS A 35 3.160 2.968 2.944 1.00 1.00 N ATOM 521 CA CYS A 35 2.104 2.428 3.817 1.00 1.00 C ATOM 522 C CYS A 35 2.613 1.211 4.598 1.00 1.00 C ATOM 523 O CYS A 35 3.541 0.540 4.187 1.00 1.00 O ATOM 524 CB CYS A 35 0.950 1.976 2.976 1.00 1.00 C ATOM 525 SG CYS A 35 0.038 3.110 1.906 1.00 1.00 S ATOM 0 H CYS A 35 3.467 2.312 2.226 1.00 1.00 H new ATOM 0 HA CYS A 35 1.804 3.213 4.511 1.00 1.00 H new ATOM 0 HB2 CYS A 35 1.322 1.174 2.338 1.00 1.00 H new ATOM 0 HB3 CYS A 35 0.222 1.532 3.655 1.00 1.00 H new ATOM 530 N TYR A 36 1.953 0.969 5.699 1.00 1.00 N ATOM 531 CA TYR A 36 2.292 -0.170 6.597 1.00 1.00 C ATOM 532 C TYR A 36 1.121 -1.164 6.497 1.00 1.00 C ATOM 533 O TYR A 36 0.190 -0.917 5.757 1.00 1.00 O ATOM 534 CB TYR A 36 2.422 0.291 8.045 1.00 1.00 C ATOM 535 CG TYR A 36 3.688 1.123 8.333 1.00 1.00 C ATOM 536 CD1 TYR A 36 4.933 0.532 8.271 1.00 1.00 C ATOM 537 CD2 TYR A 36 3.571 2.447 8.677 1.00 1.00 C ATOM 538 CE1 TYR A 36 6.052 1.272 8.556 1.00 1.00 C ATOM 539 CE2 TYR A 36 4.686 3.188 8.962 1.00 1.00 C ATOM 540 CZ TYR A 36 5.928 2.600 8.903 1.00 1.00 C ATOM 541 OH TYR A 36 7.053 3.337 9.211 1.00 1.00 O ATOM 0 H TYR A 36 1.167 1.534 6.022 1.00 1.00 H new ATOM 0 HA TYR A 36 3.243 -0.613 6.301 1.00 1.00 H new ATOM 0 HB2 TYR A 36 1.545 0.883 8.306 1.00 1.00 H new ATOM 0 HB3 TYR A 36 2.421 -0.584 8.695 1.00 1.00 H new ATOM 0 HD1 TYR A 36 5.026 -0.509 7.999 1.00 1.00 H new ATOM 0 HD2 TYR A 36 2.594 2.906 8.723 1.00 1.00 H new ATOM 0 HE1 TYR A 36 7.029 0.815 8.509 1.00 1.00 H new ATOM 0 HE2 TYR A 36 4.591 4.229 9.232 1.00 1.00 H new ATOM 0 HH TYR A 36 7.807 2.732 9.370 1.00 1.00 H new ATOM 551 N SER A 37 1.223 -2.242 7.239 1.00 1.00 N ATOM 552 CA SER A 37 0.189 -3.335 7.291 1.00 1.00 C ATOM 553 C SER A 37 -1.190 -2.974 6.697 1.00 1.00 C ATOM 554 O SER A 37 -1.538 -3.595 5.706 1.00 1.00 O ATOM 555 CB SER A 37 0.026 -3.761 8.769 1.00 1.00 C ATOM 556 OG SER A 37 1.312 -4.216 9.167 1.00 1.00 O ATOM 557 OXT SER A 37 -1.822 -2.096 7.265 1.00 1.00 O ATOM 0 H SER A 37 2.025 -2.419 7.844 1.00 1.00 H new ATOM 0 HA SER A 37 0.557 -4.143 6.658 1.00 1.00 H new ATOM 0 HB2 SER A 37 -0.305 -2.926 9.386 1.00 1.00 H new ATOM 0 HB3 SER A 37 -0.720 -4.549 8.872 1.00 1.00 H new ATOM 0 HG SER A 37 1.282 -4.503 10.104 1.00 1.00 H new TER 563 SER A 37