USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 270 hydrogens (0 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 Set 1.1: A 8 THR OG1 : rot 85:sc= 0.435 USER MOD Set 1.2: A 12 GLN : amide:sc= -0.0493 K(o=0.39,f=-2) USER MOD Single : A 3 THR OG1 : rot 12:sc= -1 USER MOD Single : A 6 LYS NZ :NH3+ 164:sc= -0.0401 (180deg=-0.362) USER MOD Single : A 10 SER OG : rot 180:sc=-0.00942 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 -121:sc= -0.298 (180deg=-0.52) USER MOD Single : A 23 LYS NZ :NH3+ -114:sc= -0.203 (180deg=-3.35!) USER MOD Single : A 25 ASN : amide:sc= -0.169 K(o=-0.17,f=-2) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 TYR OH : rot 180:sc=-0.00139 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 15 N PHE A 2 3.972 0.485 -1.489 1.00 1.00 N ATOM 16 CA PHE A 2 4.663 1.664 -2.019 1.00 1.00 C ATOM 17 C PHE A 2 3.694 2.492 -2.865 1.00 1.00 C ATOM 18 O PHE A 2 2.787 1.977 -3.490 1.00 1.00 O ATOM 19 CB PHE A 2 5.775 1.134 -2.839 1.00 1.00 C ATOM 20 CG PHE A 2 6.900 0.504 -2.002 1.00 1.00 C ATOM 21 CD1 PHE A 2 7.724 1.293 -1.222 1.00 1.00 C ATOM 22 CD2 PHE A 2 7.103 -0.855 -2.021 1.00 1.00 C ATOM 23 CE1 PHE A 2 8.736 0.726 -0.475 1.00 1.00 C ATOM 24 CE2 PHE A 2 8.115 -1.423 -1.274 1.00 1.00 C ATOM 25 CZ PHE A 2 8.932 -0.627 -0.502 1.00 1.00 C ATOM 0 HA PHE A 2 5.036 2.320 -1.232 1.00 1.00 H new ATOM 0 HB2 PHE A 2 5.384 0.387 -3.530 1.00 1.00 H new ATOM 0 HB3 PHE A 2 6.189 1.941 -3.443 1.00 1.00 H new ATOM 0 HD1 PHE A 2 7.575 2.362 -1.197 1.00 1.00 H new ATOM 0 HD2 PHE A 2 6.466 -1.484 -2.625 1.00 1.00 H new ATOM 0 HE1 PHE A 2 9.374 1.351 0.132 1.00 1.00 H new ATOM 0 HE2 PHE A 2 8.266 -2.492 -1.295 1.00 1.00 H new ATOM 0 HZ PHE A 2 9.726 -1.071 0.081 1.00 1.00 H new ATOM 35 N THR A 3 3.953 3.768 -2.831 1.00 1.00 N ATOM 36 CA THR A 3 3.138 4.772 -3.584 1.00 1.00 C ATOM 37 C THR A 3 4.027 5.942 -4.018 1.00 1.00 C ATOM 38 O THR A 3 5.169 6.042 -3.610 1.00 1.00 O ATOM 39 CB THR A 3 1.998 5.315 -2.692 1.00 1.00 C ATOM 40 OG1 THR A 3 2.659 5.717 -1.508 1.00 1.00 O ATOM 41 CG2 THR A 3 1.036 4.211 -2.223 1.00 1.00 C ATOM 0 H THR A 3 4.721 4.173 -2.296 1.00 1.00 H new ATOM 0 HA THR A 3 2.712 4.284 -4.460 1.00 1.00 H new ATOM 0 HB THR A 3 1.438 6.074 -3.238 1.00 1.00 H new ATOM 0 HG1 THR A 3 3.628 5.716 -1.658 1.00 1.00 H new ATOM 0 HG21 THR A 3 0.256 4.649 -1.600 1.00 1.00 H new ATOM 0 HG22 THR A 3 0.582 3.731 -3.090 1.00 1.00 H new ATOM 0 HG23 THR A 3 1.587 3.469 -1.645 1.00 1.00 H new ATOM 49 N ASP A 4 3.459 6.789 -4.834 1.00 1.00 N ATOM 50 CA ASP A 4 4.194 7.985 -5.342 1.00 1.00 C ATOM 51 C ASP A 4 3.338 9.235 -5.078 1.00 1.00 C ATOM 52 O ASP A 4 3.096 10.028 -5.970 1.00 1.00 O ATOM 53 CB ASP A 4 4.459 7.769 -6.842 1.00 1.00 C ATOM 54 CG ASP A 4 5.322 8.913 -7.414 1.00 1.00 C ATOM 55 OD1 ASP A 4 6.440 9.046 -6.941 1.00 1.00 O ATOM 56 OD2 ASP A 4 4.813 9.594 -8.290 1.00 1.00 O ATOM 0 H ASP A 4 2.502 6.702 -5.176 1.00 1.00 H new ATOM 0 HA ASP A 4 5.150 8.125 -4.837 1.00 1.00 H new ATOM 0 HB2 ASP A 4 4.964 6.815 -6.993 1.00 1.00 H new ATOM 0 HB3 ASP A 4 3.512 7.717 -7.380 1.00 1.00 H new ATOM 61 N VAL A 5 2.904 9.377 -3.848 1.00 1.00 N ATOM 62 CA VAL A 5 2.061 10.559 -3.476 1.00 1.00 C ATOM 63 C VAL A 5 2.835 11.491 -2.525 1.00 1.00 C ATOM 64 O VAL A 5 3.343 11.082 -1.497 1.00 1.00 O ATOM 65 CB VAL A 5 0.761 10.048 -2.802 1.00 1.00 C ATOM 66 CG1 VAL A 5 -0.155 11.244 -2.474 1.00 1.00 C ATOM 67 CG2 VAL A 5 0.016 9.086 -3.756 1.00 1.00 C ATOM 0 H VAL A 5 3.097 8.727 -3.086 1.00 1.00 H new ATOM 0 HA VAL A 5 1.809 11.129 -4.370 1.00 1.00 H new ATOM 0 HB VAL A 5 1.021 9.520 -1.885 1.00 1.00 H new ATOM 0 HG11 VAL A 5 -1.068 10.884 -2.000 1.00 1.00 H new ATOM 0 HG12 VAL A 5 0.362 11.923 -1.796 1.00 1.00 H new ATOM 0 HG13 VAL A 5 -0.407 11.772 -3.394 1.00 1.00 H new ATOM 0 HG21 VAL A 5 -0.896 8.731 -3.276 1.00 1.00 H new ATOM 0 HG22 VAL A 5 -0.239 9.611 -4.676 1.00 1.00 H new ATOM 0 HG23 VAL A 5 0.657 8.236 -3.990 1.00 1.00 H new ATOM 77 N LYS A 6 2.881 12.730 -2.942 1.00 1.00 N ATOM 78 CA LYS A 6 3.570 13.833 -2.201 1.00 1.00 C ATOM 79 C LYS A 6 3.443 13.844 -0.661 1.00 1.00 C ATOM 80 O LYS A 6 2.376 14.082 -0.129 1.00 1.00 O ATOM 81 CB LYS A 6 3.057 15.177 -2.781 1.00 1.00 C ATOM 82 CG LYS A 6 1.505 15.267 -2.752 1.00 1.00 C ATOM 83 CD LYS A 6 1.038 16.641 -3.284 1.00 1.00 C ATOM 84 CE LYS A 6 1.379 16.822 -4.782 1.00 1.00 C ATOM 85 NZ LYS A 6 0.730 15.756 -5.599 1.00 1.00 N ATOM 0 H LYS A 6 2.446 13.037 -3.812 1.00 1.00 H new ATOM 0 HA LYS A 6 4.636 13.666 -2.357 1.00 1.00 H new ATOM 0 HB2 LYS A 6 3.479 16.004 -2.210 1.00 1.00 H new ATOM 0 HB3 LYS A 6 3.408 15.287 -3.807 1.00 1.00 H new ATOM 0 HG2 LYS A 6 1.076 14.469 -3.359 1.00 1.00 H new ATOM 0 HG3 LYS A 6 1.144 15.122 -1.734 1.00 1.00 H new ATOM 0 HD2 LYS A 6 -0.038 16.739 -3.142 1.00 1.00 H new ATOM 0 HD3 LYS A 6 1.510 17.435 -2.705 1.00 1.00 H new ATOM 0 HE2 LYS A 6 1.044 17.802 -5.121 1.00 1.00 H new ATOM 0 HE3 LYS A 6 2.459 16.788 -4.922 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 0.736 16.034 -6.601 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 1.252 14.864 -5.484 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 -0.252 15.625 -5.282 1.00 1.00 H new ATOM 99 N CYS A 7 4.540 13.575 0.001 1.00 1.00 N ATOM 100 CA CYS A 7 4.541 13.568 1.501 1.00 1.00 C ATOM 101 C CYS A 7 5.631 14.493 2.037 1.00 1.00 C ATOM 102 O CYS A 7 6.451 15.013 1.307 1.00 1.00 O ATOM 103 CB CYS A 7 4.811 12.158 2.073 1.00 1.00 C ATOM 104 SG CYS A 7 6.310 11.283 1.557 1.00 1.00 S ATOM 0 H CYS A 7 5.438 13.359 -0.431 1.00 1.00 H new ATOM 0 HA CYS A 7 3.552 13.904 1.812 1.00 1.00 H new ATOM 0 HB2 CYS A 7 4.834 12.241 3.160 1.00 1.00 H new ATOM 0 HB3 CYS A 7 3.957 11.529 1.819 1.00 1.00 H new ATOM 109 N THR A 8 5.566 14.641 3.329 1.00 1.00 N ATOM 110 CA THR A 8 6.476 15.463 4.121 1.00 1.00 C ATOM 111 C THR A 8 7.080 14.542 5.183 1.00 1.00 C ATOM 112 O THR A 8 8.278 14.531 5.399 1.00 1.00 O ATOM 113 CB THR A 8 5.684 16.617 4.772 1.00 1.00 C ATOM 114 OG1 THR A 8 5.096 17.311 3.681 1.00 1.00 O ATOM 115 CG2 THR A 8 6.626 17.650 5.415 1.00 1.00 C ATOM 0 H THR A 8 4.854 14.180 3.895 1.00 1.00 H new ATOM 0 HA THR A 8 7.264 15.906 3.512 1.00 1.00 H new ATOM 0 HB THR A 8 4.997 16.219 5.518 1.00 1.00 H new ATOM 0 HG1 THR A 8 4.257 16.872 3.428 1.00 1.00 H new ATOM 0 HG21 THR A 8 6.037 18.449 5.864 1.00 1.00 H new ATOM 0 HG22 THR A 8 7.227 17.165 6.185 1.00 1.00 H new ATOM 0 HG23 THR A 8 7.283 18.068 4.652 1.00 1.00 H new ATOM 123 N GLY A 9 6.203 13.794 5.808 1.00 1.00 N ATOM 124 CA GLY A 9 6.614 12.837 6.877 1.00 1.00 C ATOM 125 C GLY A 9 5.620 11.679 6.955 1.00 1.00 C ATOM 126 O GLY A 9 4.561 11.730 6.358 1.00 1.00 O ATOM 0 H GLY A 9 5.201 13.809 5.617 1.00 1.00 H new ATOM 0 HA2 GLY A 9 7.614 12.455 6.669 1.00 1.00 H new ATOM 0 HA3 GLY A 9 6.662 13.351 7.837 1.00 1.00 H new ATOM 130 N SER A 10 5.999 10.665 7.693 1.00 1.00 N ATOM 131 CA SER A 10 5.150 9.465 7.878 1.00 1.00 C ATOM 132 C SER A 10 3.707 9.838 8.240 1.00 1.00 C ATOM 133 O SER A 10 2.805 9.550 7.485 1.00 1.00 O ATOM 134 CB SER A 10 5.788 8.618 8.970 1.00 1.00 C ATOM 135 OG SER A 10 7.071 8.265 8.466 1.00 1.00 O ATOM 0 H SER A 10 6.891 10.626 8.187 1.00 1.00 H new ATOM 0 HA SER A 10 5.092 8.905 6.944 1.00 1.00 H new ATOM 0 HB2 SER A 10 5.871 9.176 9.903 1.00 1.00 H new ATOM 0 HB3 SER A 10 5.190 7.731 9.181 1.00 1.00 H new ATOM 0 HG SER A 10 7.542 7.715 9.126 1.00 1.00 H new ATOM 141 N LYS A 11 3.558 10.463 9.383 1.00 1.00 N ATOM 142 CA LYS A 11 2.246 10.923 9.929 1.00 1.00 C ATOM 143 C LYS A 11 1.300 11.540 8.887 1.00 1.00 C ATOM 144 O LYS A 11 0.103 11.354 8.951 1.00 1.00 O ATOM 145 CB LYS A 11 2.565 11.925 11.054 1.00 1.00 C ATOM 146 CG LYS A 11 3.368 13.145 10.513 1.00 1.00 C ATOM 147 CD LYS A 11 3.704 14.136 11.651 1.00 1.00 C ATOM 148 CE LYS A 11 4.674 13.504 12.673 1.00 1.00 C ATOM 149 NZ LYS A 11 5.026 14.502 13.722 1.00 1.00 N ATOM 0 H LYS A 11 4.345 10.684 9.993 1.00 1.00 H new ATOM 0 HA LYS A 11 1.698 10.055 10.294 1.00 1.00 H new ATOM 0 HB2 LYS A 11 1.637 12.271 11.510 1.00 1.00 H new ATOM 0 HB3 LYS A 11 3.138 11.427 11.836 1.00 1.00 H new ATOM 0 HG2 LYS A 11 4.289 12.799 10.043 1.00 1.00 H new ATOM 0 HG3 LYS A 11 2.789 13.653 9.742 1.00 1.00 H new ATOM 0 HD2 LYS A 11 4.150 15.038 11.232 1.00 1.00 H new ATOM 0 HD3 LYS A 11 2.787 14.439 12.156 1.00 1.00 H new ATOM 0 HE2 LYS A 11 4.214 12.629 13.131 1.00 1.00 H new ATOM 0 HE3 LYS A 11 5.577 13.161 12.167 1.00 1.00 H new ATOM 0 HZ1 LYS A 11 5.679 14.070 14.407 1.00 1.00 H new ATOM 0 HZ2 LYS A 11 5.483 15.325 13.279 1.00 1.00 H new ATOM 0 HZ3 LYS A 11 4.162 14.808 14.213 1.00 1.00 H new ATOM 163 N GLN A 12 1.867 12.268 7.964 1.00 1.00 N ATOM 164 CA GLN A 12 1.050 12.920 6.891 1.00 1.00 C ATOM 165 C GLN A 12 0.502 11.863 5.912 1.00 1.00 C ATOM 166 O GLN A 12 -0.586 11.953 5.385 1.00 1.00 O ATOM 167 CB GLN A 12 1.929 13.901 6.178 1.00 1.00 C ATOM 168 CG GLN A 12 1.124 14.777 5.195 1.00 1.00 C ATOM 169 CD GLN A 12 2.084 15.743 4.489 1.00 1.00 C ATOM 170 OE1 GLN A 12 2.946 15.338 3.736 1.00 1.00 O ATOM 171 NE2 GLN A 12 1.976 17.025 4.705 1.00 1.00 N ATOM 0 H GLN A 12 2.870 12.443 7.904 1.00 1.00 H new ATOM 0 HA GLN A 12 0.193 13.434 7.327 1.00 1.00 H new ATOM 0 HB2 GLN A 12 2.430 14.538 6.907 1.00 1.00 H new ATOM 0 HB3 GLN A 12 2.707 13.365 5.635 1.00 1.00 H new ATOM 0 HG2 GLN A 12 0.614 14.151 4.463 1.00 1.00 H new ATOM 0 HG3 GLN A 12 0.355 15.334 5.730 1.00 1.00 H new ATOM 0 HE21 GLN A 12 1.256 17.377 5.336 1.00 1.00 H new ATOM 0 HE22 GLN A 12 2.612 17.675 4.243 1.00 1.00 H new ATOM 180 N CYS A 13 1.318 10.861 5.722 1.00 1.00 N ATOM 181 CA CYS A 13 0.936 9.768 4.801 1.00 1.00 C ATOM 182 C CYS A 13 0.000 8.775 5.477 1.00 1.00 C ATOM 183 O CYS A 13 -0.395 7.803 4.866 1.00 1.00 O ATOM 184 CB CYS A 13 2.187 9.029 4.315 1.00 1.00 C ATOM 185 SG CYS A 13 1.811 7.958 2.908 1.00 1.00 S ATOM 0 H CYS A 13 2.230 10.758 6.167 1.00 1.00 H new ATOM 0 HA CYS A 13 0.416 10.215 3.954 1.00 1.00 H new ATOM 0 HB2 CYS A 13 2.952 9.752 4.031 1.00 1.00 H new ATOM 0 HB3 CYS A 13 2.599 8.433 5.129 1.00 1.00 H new ATOM 190 N TRP A 14 -0.339 9.025 6.719 1.00 1.00 N ATOM 191 CA TRP A 14 -1.265 8.113 7.431 1.00 1.00 C ATOM 192 C TRP A 14 -2.658 8.313 6.771 1.00 1.00 C ATOM 193 O TRP A 14 -3.196 7.364 6.226 1.00 1.00 O ATOM 194 CB TRP A 14 -1.272 8.500 8.921 1.00 1.00 C ATOM 195 CG TRP A 14 -0.170 7.792 9.722 1.00 1.00 C ATOM 196 CD1 TRP A 14 1.115 7.680 9.341 1.00 1.00 C ATOM 197 CD2 TRP A 14 -0.321 7.183 10.915 1.00 1.00 C ATOM 198 NE1 TRP A 14 1.674 7.006 10.325 1.00 1.00 N ATOM 199 CE2 TRP A 14 0.890 6.656 11.329 1.00 1.00 C ATOM 200 CE3 TRP A 14 -1.447 7.027 11.716 1.00 1.00 C ATOM 201 CZ2 TRP A 14 0.983 5.973 12.538 1.00 1.00 C ATOM 202 CZ3 TRP A 14 -1.358 6.345 12.927 1.00 1.00 C ATOM 203 CH2 TRP A 14 -0.136 5.817 13.338 1.00 1.00 C ATOM 0 H TRP A 14 -0.010 9.823 7.263 1.00 1.00 H new ATOM 0 HA TRP A 14 -0.974 7.065 7.365 1.00 1.00 H new ATOM 0 HB2 TRP A 14 -1.146 9.579 9.013 1.00 1.00 H new ATOM 0 HB3 TRP A 14 -2.243 8.255 9.351 1.00 1.00 H new ATOM 0 HD1 TRP A 14 1.579 8.054 8.441 1.00 1.00 H new ATOM 0 HE1 TRP A 14 2.665 6.766 10.312 1.00 1.00 H new ATOM 0 HE3 TRP A 14 -2.394 7.436 11.398 1.00 1.00 H new ATOM 0 HZ2 TRP A 14 1.931 5.563 12.853 1.00 1.00 H new ATOM 0 HZ3 TRP A 14 -2.235 6.226 13.546 1.00 1.00 H new ATOM 0 HH2 TRP A 14 -0.062 5.288 14.277 1.00 1.00 H new ATOM 214 N PRO A 15 -3.212 9.515 6.813 1.00 1.00 N ATOM 215 CA PRO A 15 -4.479 9.832 6.109 1.00 1.00 C ATOM 216 C PRO A 15 -4.319 9.634 4.599 1.00 1.00 C ATOM 217 O PRO A 15 -5.205 9.068 3.988 1.00 1.00 O ATOM 218 CB PRO A 15 -4.795 11.281 6.506 1.00 1.00 C ATOM 219 CG PRO A 15 -3.399 11.869 6.759 1.00 1.00 C ATOM 220 CD PRO A 15 -2.699 10.729 7.517 1.00 1.00 C ATOM 0 HA PRO A 15 -5.303 9.174 6.386 1.00 1.00 H new ATOM 0 HB2 PRO A 15 -5.322 11.813 5.714 1.00 1.00 H new ATOM 0 HB3 PRO A 15 -5.423 11.330 7.395 1.00 1.00 H new ATOM 0 HG2 PRO A 15 -2.886 12.115 5.829 1.00 1.00 H new ATOM 0 HG3 PRO A 15 -3.443 12.784 7.350 1.00 1.00 H new ATOM 0 HD2 PRO A 15 -1.613 10.806 7.455 1.00 1.00 H new ATOM 0 HD3 PRO A 15 -2.959 10.725 8.576 1.00 1.00 H new ATOM 228 N VAL A 16 -3.223 10.092 4.028 1.00 1.00 N ATOM 229 CA VAL A 16 -3.061 9.897 2.546 1.00 1.00 C ATOM 230 C VAL A 16 -3.121 8.403 2.185 1.00 1.00 C ATOM 231 O VAL A 16 -3.788 8.024 1.242 1.00 1.00 O ATOM 232 CB VAL A 16 -1.733 10.491 2.110 1.00 1.00 C ATOM 233 CG1 VAL A 16 -1.475 10.255 0.602 1.00 1.00 C ATOM 234 CG2 VAL A 16 -1.716 12.012 2.382 1.00 1.00 C ATOM 0 H VAL A 16 -2.460 10.575 4.503 1.00 1.00 H new ATOM 0 HA VAL A 16 -3.876 10.401 2.027 1.00 1.00 H new ATOM 0 HB VAL A 16 -0.950 9.996 2.684 1.00 1.00 H new ATOM 0 HG11 VAL A 16 -0.516 10.693 0.324 1.00 1.00 H new ATOM 0 HG12 VAL A 16 -1.457 9.184 0.399 1.00 1.00 H new ATOM 0 HG13 VAL A 16 -2.269 10.722 0.020 1.00 1.00 H new ATOM 0 HG21 VAL A 16 -0.759 12.428 2.066 1.00 1.00 H new ATOM 0 HG22 VAL A 16 -2.521 12.490 1.825 1.00 1.00 H new ATOM 0 HG23 VAL A 16 -1.855 12.193 3.448 1.00 1.00 H new ATOM 244 N CYS A 17 -2.425 7.592 2.942 1.00 1.00 N ATOM 245 CA CYS A 17 -2.440 6.126 2.651 1.00 1.00 C ATOM 246 C CYS A 17 -3.820 5.561 3.001 1.00 1.00 C ATOM 247 O CYS A 17 -4.262 4.615 2.379 1.00 1.00 O ATOM 248 CB CYS A 17 -1.400 5.360 3.485 1.00 1.00 C ATOM 249 SG CYS A 17 -1.451 3.573 3.197 1.00 1.00 S ATOM 0 H CYS A 17 -1.854 7.876 3.738 1.00 1.00 H new ATOM 0 HA CYS A 17 -2.205 6.001 1.594 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -0.404 5.734 3.248 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -1.571 5.558 4.543 1.00 1.00 H new ATOM 254 N LYS A 18 -4.456 6.151 3.986 1.00 1.00 N ATOM 255 CA LYS A 18 -5.809 5.674 4.400 1.00 1.00 C ATOM 256 C LYS A 18 -6.752 5.790 3.192 1.00 1.00 C ATOM 257 O LYS A 18 -7.438 4.850 2.844 1.00 1.00 O ATOM 258 CB LYS A 18 -6.328 6.551 5.561 1.00 1.00 C ATOM 259 CG LYS A 18 -7.637 6.000 6.102 1.00 1.00 C ATOM 260 CD LYS A 18 -8.121 6.820 7.326 1.00 1.00 C ATOM 261 CE LYS A 18 -8.468 8.269 6.924 1.00 1.00 C ATOM 262 NZ LYS A 18 -8.975 9.015 8.111 1.00 1.00 N ATOM 0 H LYS A 18 -4.094 6.942 4.519 1.00 1.00 H new ATOM 0 HA LYS A 18 -5.762 4.638 4.735 1.00 1.00 H new ATOM 0 HB2 LYS A 18 -5.585 6.587 6.358 1.00 1.00 H new ATOM 0 HB3 LYS A 18 -6.473 7.574 5.215 1.00 1.00 H new ATOM 0 HG2 LYS A 18 -8.396 6.024 5.320 1.00 1.00 H new ATOM 0 HG3 LYS A 18 -7.506 4.956 6.388 1.00 1.00 H new ATOM 0 HD2 LYS A 18 -8.997 6.342 7.764 1.00 1.00 H new ATOM 0 HD3 LYS A 18 -7.345 6.828 8.092 1.00 1.00 H new ATOM 0 HE2 LYS A 18 -7.585 8.765 6.521 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -9.221 8.267 6.136 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -9.207 9.990 7.835 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 -9.828 8.546 8.477 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 -8.244 9.029 8.850 1.00 1.00 H new ATOM 276 N GLN A 19 -6.750 6.951 2.590 1.00 1.00 N ATOM 277 CA GLN A 19 -7.641 7.165 1.404 1.00 1.00 C ATOM 278 C GLN A 19 -7.180 6.401 0.147 1.00 1.00 C ATOM 279 O GLN A 19 -7.980 5.740 -0.477 1.00 1.00 O ATOM 280 CB GLN A 19 -7.730 8.697 1.105 1.00 1.00 C ATOM 281 CG GLN A 19 -6.359 9.341 0.841 1.00 1.00 C ATOM 282 CD GLN A 19 -6.525 10.847 0.614 1.00 1.00 C ATOM 283 OE1 GLN A 19 -6.967 11.574 1.480 1.00 1.00 O ATOM 284 NE2 GLN A 19 -6.183 11.353 -0.530 1.00 1.00 N ATOM 0 H GLN A 19 -6.180 7.752 2.861 1.00 1.00 H new ATOM 0 HA GLN A 19 -8.623 6.764 1.657 1.00 1.00 H new ATOM 0 HB2 GLN A 19 -8.372 8.855 0.238 1.00 1.00 H new ATOM 0 HB3 GLN A 19 -8.204 9.199 1.949 1.00 1.00 H new ATOM 0 HG2 GLN A 19 -5.695 9.163 1.687 1.00 1.00 H new ATOM 0 HG3 GLN A 19 -5.894 8.882 -0.031 1.00 1.00 H new ATOM 0 HE21 GLN A 19 -5.811 10.750 -1.264 1.00 1.00 H new ATOM 0 HE22 GLN A 19 -6.286 12.354 -0.696 1.00 1.00 H new ATOM 293 N MET A 20 -5.916 6.508 -0.173 1.00 1.00 N ATOM 294 CA MET A 20 -5.333 5.838 -1.352 1.00 1.00 C ATOM 295 C MET A 20 -5.500 4.309 -1.352 1.00 1.00 C ATOM 296 O MET A 20 -5.945 3.729 -2.322 1.00 1.00 O ATOM 297 CB MET A 20 -3.859 6.244 -1.375 1.00 1.00 C ATOM 298 CG MET A 20 -3.376 6.389 -2.793 1.00 1.00 C ATOM 299 SD MET A 20 -3.425 4.962 -3.910 1.00 1.00 S ATOM 300 CE MET A 20 -4.885 5.406 -4.886 1.00 1.00 C ATOM 0 H MET A 20 -5.245 7.058 0.364 1.00 1.00 H new ATOM 0 HA MET A 20 -5.862 6.153 -2.252 1.00 1.00 H new ATOM 0 HB2 MET A 20 -3.726 7.185 -0.841 1.00 1.00 H new ATOM 0 HB3 MET A 20 -3.261 5.495 -0.855 1.00 1.00 H new ATOM 0 HG2 MET A 20 -3.960 7.185 -3.256 1.00 1.00 H new ATOM 0 HG3 MET A 20 -2.343 6.734 -2.751 1.00 1.00 H new ATOM 0 HE1 MET A 20 -5.637 4.622 -4.794 1.00 1.00 H new ATOM 0 HE2 MET A 20 -5.295 6.347 -4.519 1.00 1.00 H new ATOM 0 HE3 MET A 20 -4.603 5.517 -5.933 1.00 1.00 H new ATOM 310 N PHE A 21 -5.129 3.718 -0.243 1.00 1.00 N ATOM 311 CA PHE A 21 -5.212 2.233 -0.062 1.00 1.00 C ATOM 312 C PHE A 21 -6.231 1.772 0.983 1.00 1.00 C ATOM 313 O PHE A 21 -7.172 1.067 0.672 1.00 1.00 O ATOM 314 CB PHE A 21 -3.812 1.716 0.326 1.00 1.00 C ATOM 315 CG PHE A 21 -2.903 1.495 -0.887 1.00 1.00 C ATOM 316 CD1 PHE A 21 -2.553 2.534 -1.727 1.00 1.00 C ATOM 317 CD2 PHE A 21 -2.422 0.225 -1.161 1.00 1.00 C ATOM 318 CE1 PHE A 21 -1.738 2.311 -2.818 1.00 1.00 C ATOM 319 CE2 PHE A 21 -1.606 0.001 -2.250 1.00 1.00 C ATOM 320 CZ PHE A 21 -1.264 1.045 -3.080 1.00 1.00 C ATOM 0 H PHE A 21 -4.762 4.217 0.567 1.00 1.00 H new ATOM 0 HA PHE A 21 -5.559 1.820 -1.009 1.00 1.00 H new ATOM 0 HB2 PHE A 21 -3.341 2.430 1.002 1.00 1.00 H new ATOM 0 HB3 PHE A 21 -3.915 0.779 0.873 1.00 1.00 H new ATOM 0 HD1 PHE A 21 -2.920 3.530 -1.528 1.00 1.00 H new ATOM 0 HD2 PHE A 21 -2.689 -0.598 -0.515 1.00 1.00 H new ATOM 0 HE1 PHE A 21 -1.471 3.131 -3.468 1.00 1.00 H new ATOM 0 HE2 PHE A 21 -1.235 -0.993 -2.452 1.00 1.00 H new ATOM 0 HZ PHE A 21 -0.626 0.871 -3.934 1.00 1.00 H new ATOM 330 N GLY A 22 -5.997 2.195 2.197 1.00 1.00 N ATOM 331 CA GLY A 22 -6.866 1.853 3.360 1.00 1.00 C ATOM 332 C GLY A 22 -5.993 1.203 4.442 1.00 1.00 C ATOM 333 O GLY A 22 -6.371 0.237 5.076 1.00 1.00 O ATOM 0 H GLY A 22 -5.204 2.789 2.438 1.00 1.00 H new ATOM 0 HA2 GLY A 22 -7.348 2.749 3.750 1.00 1.00 H new ATOM 0 HA3 GLY A 22 -7.660 1.172 3.053 1.00 1.00 H new ATOM 337 N LYS A 23 -4.836 1.790 4.594 1.00 1.00 N ATOM 338 CA LYS A 23 -3.807 1.356 5.579 1.00 1.00 C ATOM 339 C LYS A 23 -3.411 2.640 6.317 1.00 1.00 C ATOM 340 O LYS A 23 -2.408 3.244 5.983 1.00 1.00 O ATOM 341 CB LYS A 23 -2.599 0.737 4.823 1.00 1.00 C ATOM 342 CG LYS A 23 -2.890 -0.708 4.387 1.00 1.00 C ATOM 343 CD LYS A 23 -2.969 -1.611 5.641 1.00 1.00 C ATOM 344 CE LYS A 23 -3.036 -3.087 5.232 1.00 1.00 C ATOM 345 NZ LYS A 23 -3.019 -3.944 6.453 1.00 1.00 N ATOM 0 H LYS A 23 -4.550 2.599 4.042 1.00 1.00 H new ATOM 0 HA LYS A 23 -4.166 0.596 6.273 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -2.367 1.343 3.947 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -1.718 0.754 5.465 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -3.828 -0.752 3.833 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -2.107 -1.063 3.717 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -2.098 -1.442 6.275 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -3.848 -1.350 6.230 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -3.942 -3.275 4.656 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -2.192 -3.336 4.589 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 -2.141 -4.501 6.474 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -3.068 -3.343 7.300 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 -3.836 -4.587 6.437 1.00 1.00 H new ATOM 359 N PRO A 24 -4.200 3.037 7.292 1.00 1.00 N ATOM 360 CA PRO A 24 -4.188 4.427 7.823 1.00 1.00 C ATOM 361 C PRO A 24 -2.860 4.848 8.445 1.00 1.00 C ATOM 362 O PRO A 24 -2.733 5.965 8.904 1.00 1.00 O ATOM 363 CB PRO A 24 -5.357 4.454 8.814 1.00 1.00 C ATOM 364 CG PRO A 24 -5.381 3.002 9.322 1.00 1.00 C ATOM 365 CD PRO A 24 -5.189 2.193 8.022 1.00 1.00 C ATOM 0 HA PRO A 24 -4.302 5.160 7.025 1.00 1.00 H new ATOM 0 HB2 PRO A 24 -5.190 5.166 9.622 1.00 1.00 H new ATOM 0 HB3 PRO A 24 -6.294 4.733 8.332 1.00 1.00 H new ATOM 0 HG2 PRO A 24 -4.585 2.810 10.041 1.00 1.00 H new ATOM 0 HG3 PRO A 24 -6.322 2.760 9.816 1.00 1.00 H new ATOM 0 HD2 PRO A 24 -4.809 1.190 8.215 1.00 1.00 H new ATOM 0 HD3 PRO A 24 -6.121 2.080 7.468 1.00 1.00 H new ATOM 373 N ASN A 25 -1.915 3.946 8.448 1.00 1.00 N ATOM 374 CA ASN A 25 -0.591 4.201 9.000 1.00 1.00 C ATOM 375 C ASN A 25 0.273 4.182 7.749 1.00 1.00 C ATOM 376 O ASN A 25 0.395 3.185 7.065 1.00 1.00 O ATOM 377 CB ASN A 25 -0.224 3.090 9.912 1.00 1.00 C ATOM 378 CG ASN A 25 -1.366 2.689 10.855 1.00 1.00 C ATOM 379 OD1 ASN A 25 -2.343 2.093 10.451 1.00 1.00 O ATOM 380 ND2 ASN A 25 -1.278 3.002 12.120 1.00 1.00 N ATOM 0 H ASN A 25 -2.032 3.007 8.068 1.00 1.00 H new ATOM 0 HA ASN A 25 -0.499 5.121 9.577 1.00 1.00 H new ATOM 0 HB2 ASN A 25 0.073 2.224 9.320 1.00 1.00 H new ATOM 0 HB3 ASN A 25 0.643 3.384 10.504 1.00 1.00 H new ATOM 0 HD21 ASN A 25 -2.028 2.746 12.762 1.00 1.00 H new ATOM 0 HD22 ASN A 25 -0.459 3.503 12.466 1.00 1.00 H new ATOM 387 N GLY A 26 0.842 5.320 7.501 1.00 1.00 N ATOM 388 CA GLY A 26 1.730 5.509 6.325 1.00 1.00 C ATOM 389 C GLY A 26 3.100 6.009 6.747 1.00 1.00 C ATOM 390 O GLY A 26 3.310 6.462 7.854 1.00 1.00 O ATOM 0 H GLY A 26 0.727 6.152 8.080 1.00 1.00 H new ATOM 0 HA2 GLY A 26 1.833 4.566 5.789 1.00 1.00 H new ATOM 0 HA3 GLY A 26 1.277 6.220 5.634 1.00 1.00 H new ATOM 394 N LYS A 27 3.994 5.893 5.808 1.00 1.00 N ATOM 395 CA LYS A 27 5.395 6.318 5.990 1.00 1.00 C ATOM 396 C LYS A 27 5.715 7.235 4.793 1.00 1.00 C ATOM 397 O LYS A 27 4.920 7.323 3.873 1.00 1.00 O ATOM 398 CB LYS A 27 6.165 5.007 6.031 1.00 1.00 C ATOM 399 CG LYS A 27 7.633 5.223 6.274 1.00 1.00 C ATOM 400 CD LYS A 27 8.357 3.866 6.263 1.00 1.00 C ATOM 401 CE LYS A 27 9.824 4.140 5.969 1.00 1.00 C ATOM 402 NZ LYS A 27 10.604 2.872 5.998 1.00 1.00 N ATOM 0 H LYS A 27 3.795 5.504 4.886 1.00 1.00 H new ATOM 0 HA LYS A 27 5.637 6.888 6.887 1.00 1.00 H new ATOM 0 HB2 LYS A 27 5.757 4.372 6.817 1.00 1.00 H new ATOM 0 HB3 LYS A 27 6.028 4.476 5.089 1.00 1.00 H new ATOM 0 HG2 LYS A 27 8.048 5.875 5.506 1.00 1.00 H new ATOM 0 HG3 LYS A 27 7.785 5.721 7.231 1.00 1.00 H new ATOM 0 HD2 LYS A 27 8.245 3.363 7.223 1.00 1.00 H new ATOM 0 HD3 LYS A 27 7.929 3.208 5.506 1.00 1.00 H new ATOM 0 HE2 LYS A 27 9.924 4.614 4.992 1.00 1.00 H new ATOM 0 HE3 LYS A 27 10.225 4.838 6.704 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 11.604 3.075 5.796 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 10.523 2.436 6.939 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 10.231 2.218 5.280 1.00 1.00 H new ATOM 416 N CYS A 28 6.847 7.893 4.819 1.00 1.00 N ATOM 417 CA CYS A 28 7.233 8.790 3.706 1.00 1.00 C ATOM 418 C CYS A 28 8.585 8.360 3.134 1.00 1.00 C ATOM 419 O CYS A 28 9.352 7.668 3.779 1.00 1.00 O ATOM 420 CB CYS A 28 7.293 10.233 4.233 1.00 1.00 C ATOM 421 SG CYS A 28 7.658 11.549 3.042 1.00 1.00 S ATOM 0 H CYS A 28 7.525 7.840 5.579 1.00 1.00 H new ATOM 0 HA CYS A 28 6.496 8.733 2.905 1.00 1.00 H new ATOM 0 HB2 CYS A 28 6.335 10.460 4.700 1.00 1.00 H new ATOM 0 HB3 CYS A 28 8.048 10.272 5.018 1.00 1.00 H new ATOM 426 N MET A 29 8.819 8.794 1.923 1.00 1.00 N ATOM 427 CA MET A 29 10.063 8.490 1.177 1.00 1.00 C ATOM 428 C MET A 29 10.539 9.811 0.573 1.00 1.00 C ATOM 429 O MET A 29 10.454 10.018 -0.615 1.00 1.00 O ATOM 430 CB MET A 29 9.760 7.446 0.069 1.00 1.00 C ATOM 431 CG MET A 29 9.144 6.175 0.677 1.00 1.00 C ATOM 432 SD MET A 29 8.711 4.841 -0.461 1.00 1.00 S ATOM 433 CE MET A 29 10.319 4.007 -0.505 1.00 1.00 C ATOM 0 H MET A 29 8.161 9.374 1.402 1.00 1.00 H new ATOM 0 HA MET A 29 10.833 8.067 1.822 1.00 1.00 H new ATOM 0 HB2 MET A 29 9.076 7.874 -0.664 1.00 1.00 H new ATOM 0 HB3 MET A 29 10.678 7.194 -0.461 1.00 1.00 H new ATOM 0 HG2 MET A 29 9.845 5.778 1.411 1.00 1.00 H new ATOM 0 HG3 MET A 29 8.243 6.462 1.219 1.00 1.00 H new ATOM 0 HE1 MET A 29 10.262 3.141 -1.164 1.00 1.00 H new ATOM 0 HE2 MET A 29 11.077 4.697 -0.877 1.00 1.00 H new ATOM 0 HE3 MET A 29 10.587 3.681 0.500 1.00 1.00 H new ATOM 443 N ASN A 30 11.019 10.652 1.456 1.00 1.00 N ATOM 444 CA ASN A 30 11.543 12.013 1.110 1.00 1.00 C ATOM 445 C ASN A 30 10.827 12.611 -0.102 1.00 1.00 C ATOM 446 O ASN A 30 11.431 13.017 -1.075 1.00 1.00 O ATOM 447 CB ASN A 30 13.060 11.878 0.847 1.00 1.00 C ATOM 448 CG ASN A 30 13.750 11.312 2.096 1.00 1.00 C ATOM 449 OD1 ASN A 30 13.752 11.916 3.150 1.00 1.00 O ATOM 450 ND2 ASN A 30 14.346 10.155 2.016 1.00 1.00 N ATOM 0 H ASN A 30 11.071 10.439 2.452 1.00 1.00 H new ATOM 0 HA ASN A 30 11.358 12.697 1.938 1.00 1.00 H new ATOM 0 HB2 ASN A 30 13.235 11.222 -0.006 1.00 1.00 H new ATOM 0 HB3 ASN A 30 13.484 12.850 0.594 1.00 1.00 H new ATOM 0 HD21 ASN A 30 14.810 9.763 2.835 1.00 1.00 H new ATOM 0 HD22 ASN A 30 14.348 9.642 1.134 1.00 1.00 H new ATOM 457 N GLY A 31 9.523 12.625 0.021 1.00 1.00 N ATOM 458 CA GLY A 31 8.642 13.167 -1.037 1.00 1.00 C ATOM 459 C GLY A 31 7.554 12.216 -1.525 1.00 1.00 C ATOM 460 O GLY A 31 6.502 12.691 -1.901 1.00 1.00 O ATOM 0 H GLY A 31 9.027 12.271 0.839 1.00 1.00 H new ATOM 0 HA2 GLY A 31 8.168 14.075 -0.664 1.00 1.00 H new ATOM 0 HA3 GLY A 31 9.258 13.456 -1.888 1.00 1.00 H new ATOM 464 N LYS A 32 7.785 10.927 -1.531 1.00 1.00 N ATOM 465 CA LYS A 32 6.754 9.989 -1.994 1.00 1.00 C ATOM 466 C LYS A 32 6.251 9.186 -0.801 1.00 1.00 C ATOM 467 O LYS A 32 6.991 8.836 0.083 1.00 1.00 O ATOM 468 CB LYS A 32 7.348 9.050 -2.967 1.00 1.00 C ATOM 469 CG LYS A 32 8.128 9.683 -4.131 1.00 1.00 C ATOM 470 CD LYS A 32 9.544 10.156 -3.708 1.00 1.00 C ATOM 471 CE LYS A 32 10.302 10.657 -4.946 1.00 1.00 C ATOM 472 NZ LYS A 32 11.656 11.136 -4.545 1.00 1.00 N ATOM 0 H LYS A 32 8.658 10.494 -1.229 1.00 1.00 H new ATOM 0 HA LYS A 32 5.937 10.542 -2.458 1.00 1.00 H new ATOM 0 HB2 LYS A 32 8.018 8.379 -2.430 1.00 1.00 H new ATOM 0 HB3 LYS A 32 6.549 8.437 -3.383 1.00 1.00 H new ATOM 0 HG2 LYS A 32 8.217 8.959 -4.941 1.00 1.00 H new ATOM 0 HG3 LYS A 32 7.566 10.531 -4.522 1.00 1.00 H new ATOM 0 HD2 LYS A 32 9.468 10.952 -2.967 1.00 1.00 H new ATOM 0 HD3 LYS A 32 10.089 9.336 -3.240 1.00 1.00 H new ATOM 0 HE2 LYS A 32 10.391 9.855 -5.679 1.00 1.00 H new ATOM 0 HE3 LYS A 32 9.746 11.464 -5.423 1.00 1.00 H new ATOM 0 HZ1 LYS A 32 12.167 11.475 -5.385 1.00 1.00 H new ATOM 0 HZ2 LYS A 32 11.561 11.913 -3.861 1.00 1.00 H new ATOM 0 HZ3 LYS A 32 12.186 10.354 -4.109 1.00 1.00 H new ATOM 486 N CYS A 33 4.988 8.910 -0.843 1.00 1.00 N ATOM 487 CA CYS A 33 4.339 8.134 0.245 1.00 1.00 C ATOM 488 C CYS A 33 4.704 6.645 0.283 1.00 1.00 C ATOM 489 O CYS A 33 5.174 6.069 -0.670 1.00 1.00 O ATOM 490 CB CYS A 33 2.811 8.258 0.121 1.00 1.00 C ATOM 491 SG CYS A 33 1.890 9.224 1.334 1.00 1.00 S ATOM 0 H CYS A 33 4.362 9.193 -1.597 1.00 1.00 H new ATOM 0 HA CYS A 33 4.714 8.567 1.172 1.00 1.00 H new ATOM 0 HB2 CYS A 33 2.597 8.680 -0.861 1.00 1.00 H new ATOM 0 HB3 CYS A 33 2.401 7.248 0.130 1.00 1.00 H new ATOM 496 N ARG A 34 4.457 6.099 1.443 1.00 1.00 N ATOM 497 CA ARG A 34 4.695 4.672 1.758 1.00 1.00 C ATOM 498 C ARG A 34 3.517 4.290 2.667 1.00 1.00 C ATOM 499 O ARG A 34 2.889 5.150 3.254 1.00 1.00 O ATOM 500 CB ARG A 34 6.021 4.597 2.467 1.00 1.00 C ATOM 501 CG ARG A 34 6.394 3.163 2.919 1.00 1.00 C ATOM 502 CD ARG A 34 6.667 2.255 1.716 1.00 1.00 C ATOM 503 NE ARG A 34 7.054 0.912 2.247 1.00 1.00 N ATOM 504 CZ ARG A 34 6.318 -0.132 2.009 1.00 1.00 C ATOM 505 NH1 ARG A 34 5.028 -0.063 2.177 1.00 1.00 N ATOM 506 NH2 ARG A 34 6.898 -1.229 1.610 1.00 1.00 N ATOM 0 H ARG A 34 4.076 6.626 2.229 1.00 1.00 H new ATOM 0 HA ARG A 34 4.742 4.001 0.901 1.00 1.00 H new ATOM 0 HB2 ARG A 34 6.800 4.976 1.806 1.00 1.00 H new ATOM 0 HB3 ARG A 34 5.996 5.250 3.339 1.00 1.00 H new ATOM 0 HG2 ARG A 34 7.276 3.199 3.558 1.00 1.00 H new ATOM 0 HG3 ARG A 34 5.584 2.745 3.517 1.00 1.00 H new ATOM 0 HD2 ARG A 34 5.782 2.177 1.085 1.00 1.00 H new ATOM 0 HD3 ARG A 34 7.464 2.667 1.097 1.00 1.00 H new ATOM 0 HE ARG A 34 7.904 0.814 2.802 1.00 1.00 H new ATOM 0 HH11 ARG A 34 4.601 0.807 2.494 1.00 1.00 H new ATOM 0 HH12 ARG A 34 4.445 -0.879 1.992 1.00 1.00 H new ATOM 0 HH21 ARG A 34 7.911 -1.256 1.490 1.00 1.00 H new ATOM 0 HH22 ARG A 34 6.339 -2.060 1.417 1.00 1.00 H new ATOM 520 N CYS A 35 3.240 3.020 2.757 1.00 1.00 N ATOM 521 CA CYS A 35 2.139 2.528 3.605 1.00 1.00 C ATOM 522 C CYS A 35 2.647 1.429 4.537 1.00 1.00 C ATOM 523 O CYS A 35 3.754 0.945 4.396 1.00 1.00 O ATOM 524 CB CYS A 35 1.043 1.993 2.710 1.00 1.00 C ATOM 525 SG CYS A 35 -0.022 3.154 1.832 1.00 1.00 S ATOM 0 H CYS A 35 3.750 2.289 2.261 1.00 1.00 H new ATOM 0 HA CYS A 35 1.749 3.341 4.217 1.00 1.00 H new ATOM 0 HB2 CYS A 35 1.512 1.351 1.965 1.00 1.00 H new ATOM 0 HB3 CYS A 35 0.402 1.357 3.321 1.00 1.00 H new ATOM 530 N TYR A 36 1.802 1.076 5.468 1.00 1.00 N ATOM 531 CA TYR A 36 2.134 0.013 6.461 1.00 1.00 C ATOM 532 C TYR A 36 1.058 -1.071 6.356 1.00 1.00 C ATOM 533 O TYR A 36 0.208 -1.012 5.487 1.00 1.00 O ATOM 534 CB TYR A 36 2.154 0.644 7.856 1.00 1.00 C ATOM 535 CG TYR A 36 3.384 1.550 8.138 1.00 1.00 C ATOM 536 CD1 TYR A 36 4.644 1.287 7.628 1.00 1.00 C ATOM 537 CD2 TYR A 36 3.223 2.643 8.966 1.00 1.00 C ATOM 538 CE1 TYR A 36 5.707 2.101 7.948 1.00 1.00 C ATOM 539 CE2 TYR A 36 4.282 3.455 9.284 1.00 1.00 C ATOM 540 CZ TYR A 36 5.531 3.188 8.780 1.00 1.00 C ATOM 541 OH TYR A 36 6.591 4.008 9.112 1.00 1.00 O ATOM 0 H TYR A 36 0.876 1.488 5.584 1.00 1.00 H new ATOM 0 HA TYR A 36 3.110 -0.433 6.272 1.00 1.00 H new ATOM 0 HB2 TYR A 36 1.247 1.234 7.987 1.00 1.00 H new ATOM 0 HB3 TYR A 36 2.127 -0.151 8.601 1.00 1.00 H new ATOM 0 HD1 TYR A 36 4.794 0.439 6.976 1.00 1.00 H new ATOM 0 HD2 TYR A 36 2.246 2.863 9.371 1.00 1.00 H new ATOM 0 HE1 TYR A 36 6.686 1.887 7.545 1.00 1.00 H new ATOM 0 HE2 TYR A 36 4.133 4.306 9.932 1.00 1.00 H new ATOM 0 HH TYR A 36 6.279 4.722 9.706 1.00 1.00 H new ATOM 551 N SER A 37 1.123 -2.035 7.239 1.00 1.00 N ATOM 552 CA SER A 37 0.130 -3.157 7.237 1.00 1.00 C ATOM 553 C SER A 37 -0.729 -3.088 8.517 1.00 1.00 C ATOM 554 O SER A 37 -0.731 -4.030 9.294 1.00 1.00 O ATOM 555 CB SER A 37 0.934 -4.480 7.136 1.00 1.00 C ATOM 556 OG SER A 37 1.620 -4.368 5.897 1.00 1.00 O ATOM 557 OXT SER A 37 -1.362 -2.053 8.644 1.00 1.00 O ATOM 0 H SER A 37 1.830 -2.095 7.971 1.00 1.00 H new ATOM 0 HA SER A 37 -0.558 -3.092 6.394 1.00 1.00 H new ATOM 0 HB2 SER A 37 1.628 -4.590 7.969 1.00 1.00 H new ATOM 0 HB3 SER A 37 0.277 -5.349 7.152 1.00 1.00 H new ATOM 0 HG SER A 37 2.162 -5.171 5.750 1.00 1.00 H new