USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=9 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 180:sc= -0.269 USER MOD Set 1.2: A 12 GLN : amide:sc= -0.193 K(o=-0.46,f=-2.7) USER MOD Single : A 3 THR OG1 : rot -64:sc= 0.217 USER MOD Single : A 6 LYS NZ :NH3+ 163:sc= -0.0452 (180deg=-0.369) USER MOD Single : A 10 SER OG : rot 44:sc= 1.28 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 -178:sc= 0 (180deg=-0.0036) USER MOD Single : A 23 LYS NZ :NH3+ -163:sc= -0.0341 (180deg=-0.375) USER MOD Single : A 25 ASN : amide:sc= -0.214 K(o=-0.21,f=-1.7) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 MET CE :methyl -166:sc= -0.381 (180deg=-0.924) USER MOD Single : A 30 ASN : amide:sc= -0.368 X(o=-0.37,f=-0.37) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 TYR OH : rot 180:sc= -1.59! USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 15 N PHE A 2 4.003 1.275 -1.793 1.00 1.00 N ATOM 16 CA PHE A 2 4.492 2.554 -2.304 1.00 1.00 C ATOM 17 C PHE A 2 3.287 3.405 -2.747 1.00 1.00 C ATOM 18 O PHE A 2 2.197 2.888 -2.903 1.00 1.00 O ATOM 19 CB PHE A 2 5.397 2.151 -3.425 1.00 1.00 C ATOM 20 CG PHE A 2 4.680 1.275 -4.478 1.00 1.00 C ATOM 21 CD1 PHE A 2 3.770 1.826 -5.366 1.00 1.00 C ATOM 22 CD2 PHE A 2 4.940 -0.074 -4.544 1.00 1.00 C ATOM 23 CE1 PHE A 2 3.132 1.033 -6.297 1.00 1.00 C ATOM 24 CE2 PHE A 2 4.301 -0.866 -5.475 1.00 1.00 C ATOM 25 CZ PHE A 2 3.397 -0.308 -6.353 1.00 1.00 C ATOM 0 HA PHE A 2 5.028 3.173 -1.585 1.00 1.00 H new ATOM 0 HB2 PHE A 2 5.792 3.045 -3.908 1.00 1.00 H new ATOM 0 HB3 PHE A 2 6.249 1.604 -3.021 1.00 1.00 H new ATOM 0 HD1 PHE A 2 3.559 2.884 -5.329 1.00 1.00 H new ATOM 0 HD2 PHE A 2 5.650 -0.517 -3.861 1.00 1.00 H new ATOM 0 HE1 PHE A 2 2.422 1.471 -6.983 1.00 1.00 H new ATOM 0 HE2 PHE A 2 4.509 -1.925 -5.516 1.00 1.00 H new ATOM 0 HZ PHE A 2 2.899 -0.928 -7.084 1.00 1.00 H new ATOM 35 N THR A 3 3.523 4.679 -2.935 1.00 1.00 N ATOM 36 CA THR A 3 2.427 5.605 -3.371 1.00 1.00 C ATOM 37 C THR A 3 2.904 6.500 -4.517 1.00 1.00 C ATOM 38 O THR A 3 4.079 6.556 -4.825 1.00 1.00 O ATOM 39 CB THR A 3 1.988 6.495 -2.187 1.00 1.00 C ATOM 40 OG1 THR A 3 3.149 7.230 -1.823 1.00 1.00 O ATOM 41 CG2 THR A 3 1.636 5.656 -0.942 1.00 1.00 C ATOM 0 H THR A 3 4.432 5.122 -2.805 1.00 1.00 H new ATOM 0 HA THR A 3 1.586 5.002 -3.713 1.00 1.00 H new ATOM 0 HB THR A 3 1.125 7.092 -2.481 1.00 1.00 H new ATOM 0 HG1 THR A 3 3.837 6.614 -1.496 1.00 1.00 H new ATOM 0 HG21 THR A 3 1.332 6.318 -0.131 1.00 1.00 H new ATOM 0 HG22 THR A 3 0.818 4.976 -1.181 1.00 1.00 H new ATOM 0 HG23 THR A 3 2.508 5.080 -0.633 1.00 1.00 H new ATOM 49 N ASP A 4 1.954 7.175 -5.104 1.00 1.00 N ATOM 50 CA ASP A 4 2.166 8.099 -6.214 1.00 1.00 C ATOM 51 C ASP A 4 1.803 9.518 -5.721 1.00 1.00 C ATOM 52 O ASP A 4 1.478 10.384 -6.511 1.00 1.00 O ATOM 53 CB ASP A 4 1.254 7.612 -7.316 1.00 1.00 C ATOM 54 CG ASP A 4 -0.157 7.256 -6.810 1.00 1.00 C ATOM 55 OD1 ASP A 4 -0.300 6.163 -6.286 1.00 1.00 O ATOM 56 OD2 ASP A 4 -1.018 8.104 -6.973 1.00 1.00 O ATOM 0 H ASP A 4 0.976 7.104 -4.823 1.00 1.00 H new ATOM 0 HA ASP A 4 3.192 8.138 -6.579 1.00 1.00 H new ATOM 0 HB2 ASP A 4 1.176 8.382 -8.084 1.00 1.00 H new ATOM 0 HB3 ASP A 4 1.698 6.735 -7.788 1.00 1.00 H new ATOM 61 N VAL A 5 1.874 9.705 -4.424 1.00 1.00 N ATOM 62 CA VAL A 5 1.553 11.027 -3.803 1.00 1.00 C ATOM 63 C VAL A 5 2.748 11.498 -2.964 1.00 1.00 C ATOM 64 O VAL A 5 3.413 10.699 -2.331 1.00 1.00 O ATOM 65 CB VAL A 5 0.292 10.844 -2.924 1.00 1.00 C ATOM 66 CG1 VAL A 5 -0.105 12.184 -2.264 1.00 1.00 C ATOM 67 CG2 VAL A 5 -0.877 10.333 -3.788 1.00 1.00 C ATOM 0 H VAL A 5 2.146 8.982 -3.758 1.00 1.00 H new ATOM 0 HA VAL A 5 1.358 11.783 -4.564 1.00 1.00 H new ATOM 0 HB VAL A 5 0.516 10.117 -2.143 1.00 1.00 H new ATOM 0 HG11 VAL A 5 -0.993 12.038 -1.650 1.00 1.00 H new ATOM 0 HG12 VAL A 5 0.714 12.538 -1.639 1.00 1.00 H new ATOM 0 HG13 VAL A 5 -0.316 12.922 -3.038 1.00 1.00 H new ATOM 0 HG21 VAL A 5 -1.762 10.206 -3.164 1.00 1.00 H new ATOM 0 HG22 VAL A 5 -1.089 11.055 -4.577 1.00 1.00 H new ATOM 0 HG23 VAL A 5 -0.608 9.376 -4.235 1.00 1.00 H new ATOM 77 N LYS A 6 2.976 12.788 -2.991 1.00 1.00 N ATOM 78 CA LYS A 6 4.111 13.381 -2.217 1.00 1.00 C ATOM 79 C LYS A 6 3.853 13.357 -0.698 1.00 1.00 C ATOM 80 O LYS A 6 2.722 13.207 -0.277 1.00 1.00 O ATOM 81 CB LYS A 6 4.326 14.838 -2.688 1.00 1.00 C ATOM 82 CG LYS A 6 3.061 15.688 -2.438 1.00 1.00 C ATOM 83 CD LYS A 6 3.318 17.129 -2.924 1.00 1.00 C ATOM 84 CE LYS A 6 2.063 17.987 -2.684 1.00 1.00 C ATOM 85 NZ LYS A 6 1.765 18.081 -1.225 1.00 1.00 N ATOM 0 H LYS A 6 2.421 13.460 -3.520 1.00 1.00 H new ATOM 0 HA LYS A 6 5.002 12.781 -2.402 1.00 1.00 H new ATOM 0 HB2 LYS A 6 5.173 15.275 -2.159 1.00 1.00 H new ATOM 0 HB3 LYS A 6 4.573 14.849 -3.750 1.00 1.00 H new ATOM 0 HG2 LYS A 6 2.209 15.259 -2.966 1.00 1.00 H new ATOM 0 HG3 LYS A 6 2.811 15.688 -1.377 1.00 1.00 H new ATOM 0 HD2 LYS A 6 4.169 17.556 -2.394 1.00 1.00 H new ATOM 0 HD3 LYS A 6 3.572 17.126 -3.984 1.00 1.00 H new ATOM 0 HE2 LYS A 6 2.214 18.985 -3.095 1.00 1.00 H new ATOM 0 HE3 LYS A 6 1.212 17.551 -3.208 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 1.113 18.873 -1.054 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 1.325 17.195 -0.903 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 2.648 18.240 -0.700 1.00 1.00 H new ATOM 99 N CYS A 7 4.903 13.500 0.066 1.00 1.00 N ATOM 100 CA CYS A 7 4.756 13.493 1.557 1.00 1.00 C ATOM 101 C CYS A 7 5.696 14.502 2.221 1.00 1.00 C ATOM 102 O CYS A 7 6.685 14.908 1.643 1.00 1.00 O ATOM 103 CB CYS A 7 5.050 12.077 2.077 1.00 1.00 C ATOM 104 SG CYS A 7 6.592 11.272 1.577 1.00 1.00 S ATOM 0 H CYS A 7 5.857 13.621 -0.274 1.00 1.00 H new ATOM 0 HA CYS A 7 3.736 13.784 1.809 1.00 1.00 H new ATOM 0 HB2 CYS A 7 5.035 12.115 3.166 1.00 1.00 H new ATOM 0 HB3 CYS A 7 4.226 11.434 1.769 1.00 1.00 H new ATOM 109 N THR A 8 5.336 14.868 3.427 1.00 1.00 N ATOM 110 CA THR A 8 6.100 15.825 4.241 1.00 1.00 C ATOM 111 C THR A 8 6.172 15.281 5.678 1.00 1.00 C ATOM 112 O THR A 8 5.991 15.999 6.644 1.00 1.00 O ATOM 113 CB THR A 8 5.396 17.216 4.199 1.00 1.00 C ATOM 114 OG1 THR A 8 4.085 16.987 4.691 1.00 1.00 O ATOM 115 CG2 THR A 8 5.187 17.715 2.756 1.00 1.00 C ATOM 0 H THR A 8 4.498 14.515 3.890 1.00 1.00 H new ATOM 0 HA THR A 8 7.111 15.948 3.854 1.00 1.00 H new ATOM 0 HB THR A 8 5.997 17.936 4.755 1.00 1.00 H new ATOM 0 HG1 THR A 8 3.584 17.830 4.693 1.00 1.00 H new ATOM 0 HG21 THR A 8 4.694 18.687 2.775 1.00 1.00 H new ATOM 0 HG22 THR A 8 6.153 17.808 2.260 1.00 1.00 H new ATOM 0 HG23 THR A 8 4.566 17.004 2.211 1.00 1.00 H new ATOM 123 N GLY A 9 6.442 14.003 5.748 1.00 1.00 N ATOM 124 CA GLY A 9 6.557 13.284 7.053 1.00 1.00 C ATOM 125 C GLY A 9 5.489 12.192 7.171 1.00 1.00 C ATOM 126 O GLY A 9 4.496 12.202 6.468 1.00 1.00 O ATOM 0 H GLY A 9 6.592 13.411 4.931 1.00 1.00 H new ATOM 0 HA2 GLY A 9 7.548 12.840 7.142 1.00 1.00 H new ATOM 0 HA3 GLY A 9 6.450 13.993 7.874 1.00 1.00 H new ATOM 130 N SER A 10 5.752 11.280 8.074 1.00 1.00 N ATOM 131 CA SER A 10 4.843 10.131 8.349 1.00 1.00 C ATOM 132 C SER A 10 3.360 10.532 8.465 1.00 1.00 C ATOM 133 O SER A 10 2.530 10.050 7.724 1.00 1.00 O ATOM 134 CB SER A 10 5.317 9.457 9.648 1.00 1.00 C ATOM 135 OG SER A 10 4.418 8.378 9.861 1.00 1.00 O ATOM 0 H SER A 10 6.593 11.289 8.652 1.00 1.00 H new ATOM 0 HA SER A 10 4.894 9.448 7.501 1.00 1.00 H new ATOM 0 HB2 SER A 10 6.343 9.101 9.555 1.00 1.00 H new ATOM 0 HB3 SER A 10 5.297 10.156 10.484 1.00 1.00 H new ATOM 0 HG SER A 10 4.266 7.907 9.015 1.00 1.00 H new ATOM 141 N LYS A 11 3.093 11.406 9.399 1.00 1.00 N ATOM 142 CA LYS A 11 1.727 11.928 9.684 1.00 1.00 C ATOM 143 C LYS A 11 0.878 12.230 8.451 1.00 1.00 C ATOM 144 O LYS A 11 -0.291 11.941 8.429 1.00 1.00 O ATOM 145 CB LYS A 11 1.911 13.187 10.558 1.00 1.00 C ATOM 146 CG LYS A 11 2.877 14.210 9.883 1.00 1.00 C ATOM 147 CD LYS A 11 2.964 15.517 10.708 1.00 1.00 C ATOM 148 CE LYS A 11 3.602 15.258 12.088 1.00 1.00 C ATOM 149 NZ LYS A 11 3.720 16.541 12.836 1.00 1.00 N ATOM 0 H LYS A 11 3.810 11.799 10.008 1.00 1.00 H new ATOM 0 HA LYS A 11 1.162 11.147 10.193 1.00 1.00 H new ATOM 0 HB2 LYS A 11 0.943 13.657 10.731 1.00 1.00 H new ATOM 0 HB3 LYS A 11 2.305 12.901 11.533 1.00 1.00 H new ATOM 0 HG2 LYS A 11 3.869 13.770 9.787 1.00 1.00 H new ATOM 0 HG3 LYS A 11 2.528 14.434 8.875 1.00 1.00 H new ATOM 0 HD2 LYS A 11 3.552 16.256 10.164 1.00 1.00 H new ATOM 0 HD3 LYS A 11 1.966 15.937 10.838 1.00 1.00 H new ATOM 0 HE2 LYS A 11 2.995 14.551 12.653 1.00 1.00 H new ATOM 0 HE3 LYS A 11 4.586 14.806 11.965 1.00 1.00 H new ATOM 0 HZ1 LYS A 11 4.150 16.362 13.766 1.00 1.00 H new ATOM 0 HZ2 LYS A 11 4.317 17.202 12.299 1.00 1.00 H new ATOM 0 HZ3 LYS A 11 2.775 16.955 12.966 1.00 1.00 H new ATOM 163 N GLN A 12 1.511 12.812 7.468 1.00 1.00 N ATOM 164 CA GLN A 12 0.817 13.170 6.195 1.00 1.00 C ATOM 165 C GLN A 12 0.464 11.930 5.365 1.00 1.00 C ATOM 166 O GLN A 12 -0.530 11.877 4.678 1.00 1.00 O ATOM 167 CB GLN A 12 1.735 14.102 5.423 1.00 1.00 C ATOM 168 CG GLN A 12 1.274 15.576 5.533 1.00 1.00 C ATOM 169 CD GLN A 12 1.405 16.073 6.983 1.00 1.00 C ATOM 170 OE1 GLN A 12 0.672 15.670 7.865 1.00 1.00 O ATOM 171 NE2 GLN A 12 2.330 16.947 7.270 1.00 1.00 N ATOM 0 H GLN A 12 2.500 13.060 7.494 1.00 1.00 H new ATOM 0 HA GLN A 12 -0.130 13.661 6.418 1.00 1.00 H new ATOM 0 HB2 GLN A 12 2.752 14.009 5.803 1.00 1.00 H new ATOM 0 HB3 GLN A 12 1.758 13.805 4.375 1.00 1.00 H new ATOM 0 HG2 GLN A 12 1.874 16.201 4.872 1.00 1.00 H new ATOM 0 HG3 GLN A 12 0.239 15.665 5.203 1.00 1.00 H new ATOM 0 HE21 GLN A 12 2.951 17.292 6.538 1.00 1.00 H new ATOM 0 HE22 GLN A 12 2.433 17.285 8.227 1.00 1.00 H new ATOM 180 N CYS A 13 1.329 10.960 5.480 1.00 1.00 N ATOM 181 CA CYS A 13 1.168 9.676 4.747 1.00 1.00 C ATOM 182 C CYS A 13 0.107 8.776 5.389 1.00 1.00 C ATOM 183 O CYS A 13 -0.285 7.802 4.784 1.00 1.00 O ATOM 184 CB CYS A 13 2.543 9.003 4.718 1.00 1.00 C ATOM 185 SG CYS A 13 2.693 7.378 3.946 1.00 1.00 S ATOM 0 H CYS A 13 2.162 11.007 6.067 1.00 1.00 H new ATOM 0 HA CYS A 13 0.812 9.862 3.734 1.00 1.00 H new ATOM 0 HB2 CYS A 13 3.231 9.677 4.207 1.00 1.00 H new ATOM 0 HB3 CYS A 13 2.890 8.914 5.748 1.00 1.00 H new ATOM 190 N TRP A 14 -0.315 9.104 6.586 1.00 1.00 N ATOM 191 CA TRP A 14 -1.349 8.283 7.262 1.00 1.00 C ATOM 192 C TRP A 14 -2.712 8.463 6.541 1.00 1.00 C ATOM 193 O TRP A 14 -3.253 7.480 6.067 1.00 1.00 O ATOM 194 CB TRP A 14 -1.401 8.747 8.726 1.00 1.00 C ATOM 195 CG TRP A 14 -0.294 8.078 9.549 1.00 1.00 C ATOM 196 CD1 TRP A 14 0.964 7.902 9.118 1.00 1.00 C ATOM 197 CD2 TRP A 14 -0.406 7.577 10.795 1.00 1.00 C ATOM 198 NE1 TRP A 14 1.557 7.299 10.128 1.00 1.00 N ATOM 199 CE2 TRP A 14 0.813 7.055 11.192 1.00 1.00 C ATOM 200 CE3 TRP A 14 -1.495 7.519 11.661 1.00 1.00 C ATOM 201 CZ2 TRP A 14 0.951 6.476 12.449 1.00 1.00 C ATOM 202 CZ3 TRP A 14 -1.360 6.940 12.918 1.00 1.00 C ATOM 203 CH2 TRP A 14 -0.130 6.418 13.313 1.00 1.00 C ATOM 0 H TRP A 14 0.017 9.908 7.119 1.00 1.00 H new ATOM 0 HA TRP A 14 -1.114 7.219 7.226 1.00 1.00 H new ATOM 0 HB2 TRP A 14 -1.291 9.830 8.773 1.00 1.00 H new ATOM 0 HB3 TRP A 14 -2.374 8.507 9.154 1.00 1.00 H new ATOM 0 HD1 TRP A 14 1.390 8.187 8.167 1.00 1.00 H new ATOM 0 HE1 TRP A 14 2.541 7.034 10.090 1.00 1.00 H new ATOM 0 HE3 TRP A 14 -2.448 7.925 11.355 1.00 1.00 H new ATOM 0 HZ2 TRP A 14 1.905 6.070 12.753 1.00 1.00 H new ATOM 0 HZ3 TRP A 14 -2.207 6.895 13.587 1.00 1.00 H new ATOM 0 HH2 TRP A 14 -0.020 5.970 14.289 1.00 1.00 H new ATOM 214 N PRO A 15 -3.240 9.672 6.459 1.00 1.00 N ATOM 215 CA PRO A 15 -4.516 9.948 5.746 1.00 1.00 C ATOM 216 C PRO A 15 -4.362 9.610 4.262 1.00 1.00 C ATOM 217 O PRO A 15 -5.247 9.005 3.692 1.00 1.00 O ATOM 218 CB PRO A 15 -4.797 11.430 6.013 1.00 1.00 C ATOM 219 CG PRO A 15 -3.381 12.013 6.178 1.00 1.00 C ATOM 220 CD PRO A 15 -2.680 10.934 7.020 1.00 1.00 C ATOM 0 HA PRO A 15 -5.354 9.341 6.088 1.00 1.00 H new ATOM 0 HB2 PRO A 15 -5.334 11.896 5.187 1.00 1.00 H new ATOM 0 HB3 PRO A 15 -5.402 11.574 6.908 1.00 1.00 H new ATOM 0 HG2 PRO A 15 -2.888 12.163 5.217 1.00 1.00 H new ATOM 0 HG3 PRO A 15 -3.395 12.979 6.684 1.00 1.00 H new ATOM 0 HD2 PRO A 15 -1.596 10.979 6.915 1.00 1.00 H new ATOM 0 HD3 PRO A 15 -2.902 11.040 8.082 1.00 1.00 H new ATOM 228 N VAL A 16 -3.253 10.007 3.681 1.00 1.00 N ATOM 229 CA VAL A 16 -3.014 9.716 2.232 1.00 1.00 C ATOM 230 C VAL A 16 -3.034 8.205 1.974 1.00 1.00 C ATOM 231 O VAL A 16 -3.667 7.751 1.042 1.00 1.00 O ATOM 232 CB VAL A 16 -1.673 10.326 1.839 1.00 1.00 C ATOM 233 CG1 VAL A 16 -1.236 9.891 0.414 1.00 1.00 C ATOM 234 CG2 VAL A 16 -1.781 11.868 1.865 1.00 1.00 C ATOM 0 H VAL A 16 -2.505 10.519 4.148 1.00 1.00 H new ATOM 0 HA VAL A 16 -3.806 10.154 1.625 1.00 1.00 H new ATOM 0 HB VAL A 16 -0.930 9.973 2.554 1.00 1.00 H new ATOM 0 HG11 VAL A 16 -0.276 10.347 0.173 1.00 1.00 H new ATOM 0 HG12 VAL A 16 -1.141 8.806 0.378 1.00 1.00 H new ATOM 0 HG13 VAL A 16 -1.984 10.214 -0.310 1.00 1.00 H new ATOM 0 HG21 VAL A 16 -0.823 12.305 1.584 1.00 1.00 H new ATOM 0 HG22 VAL A 16 -2.547 12.191 1.160 1.00 1.00 H new ATOM 0 HG23 VAL A 16 -2.049 12.197 2.869 1.00 1.00 H new ATOM 244 N CYS A 17 -2.343 7.462 2.801 1.00 1.00 N ATOM 245 CA CYS A 17 -2.331 5.986 2.595 1.00 1.00 C ATOM 246 C CYS A 17 -3.704 5.406 2.937 1.00 1.00 C ATOM 247 O CYS A 17 -4.113 4.425 2.350 1.00 1.00 O ATOM 248 CB CYS A 17 -1.311 5.288 3.489 1.00 1.00 C ATOM 249 SG CYS A 17 -1.379 3.496 3.273 1.00 1.00 S ATOM 0 H CYS A 17 -1.799 7.805 3.592 1.00 1.00 H new ATOM 0 HA CYS A 17 -2.070 5.817 1.550 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -0.309 5.648 3.254 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -1.504 5.540 4.532 1.00 1.00 H new ATOM 254 N LYS A 18 -4.379 6.021 3.877 1.00 1.00 N ATOM 255 CA LYS A 18 -5.728 5.526 4.277 1.00 1.00 C ATOM 256 C LYS A 18 -6.689 5.647 3.079 1.00 1.00 C ATOM 257 O LYS A 18 -7.395 4.714 2.759 1.00 1.00 O ATOM 258 CB LYS A 18 -6.222 6.370 5.469 1.00 1.00 C ATOM 259 CG LYS A 18 -7.544 5.836 5.995 1.00 1.00 C ATOM 260 CD LYS A 18 -8.018 6.633 7.236 1.00 1.00 C ATOM 261 CE LYS A 18 -8.345 8.097 6.866 1.00 1.00 C ATOM 262 NZ LYS A 18 -8.841 8.823 8.070 1.00 1.00 N ATOM 0 H LYS A 18 -4.052 6.844 4.383 1.00 1.00 H new ATOM 0 HA LYS A 18 -5.684 4.478 4.575 1.00 1.00 H new ATOM 0 HB2 LYS A 18 -5.477 6.356 6.264 1.00 1.00 H new ATOM 0 HB3 LYS A 18 -6.341 7.409 5.161 1.00 1.00 H new ATOM 0 HG2 LYS A 18 -8.300 5.894 5.212 1.00 1.00 H new ATOM 0 HG3 LYS A 18 -7.436 4.783 6.256 1.00 1.00 H new ATOM 0 HD2 LYS A 18 -8.901 6.157 7.662 1.00 1.00 H new ATOM 0 HD3 LYS A 18 -7.243 6.613 8.003 1.00 1.00 H new ATOM 0 HE2 LYS A 18 -7.456 8.590 6.473 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -9.098 8.123 6.078 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -9.060 9.808 7.816 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 -9.701 8.358 8.426 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 -8.109 8.810 8.809 1.00 1.00 H new ATOM 276 N GLN A 19 -6.689 6.797 2.450 1.00 1.00 N ATOM 277 CA GLN A 19 -7.597 6.996 1.276 1.00 1.00 C ATOM 278 C GLN A 19 -7.138 6.180 0.051 1.00 1.00 C ATOM 279 O GLN A 19 -7.954 5.556 -0.593 1.00 1.00 O ATOM 280 CB GLN A 19 -7.660 8.518 0.934 1.00 1.00 C ATOM 281 CG GLN A 19 -6.286 9.098 0.574 1.00 1.00 C ATOM 282 CD GLN A 19 -6.397 10.609 0.349 1.00 1.00 C ATOM 283 OE1 GLN A 19 -6.739 11.362 1.242 1.00 1.00 O ATOM 284 NE2 GLN A 19 -6.118 11.095 -0.820 1.00 1.00 N ATOM 0 H GLN A 19 -6.107 7.598 2.694 1.00 1.00 H new ATOM 0 HA GLN A 19 -8.591 6.636 1.540 1.00 1.00 H new ATOM 0 HB2 GLN A 19 -8.345 8.671 0.100 1.00 1.00 H new ATOM 0 HB3 GLN A 19 -8.068 9.062 1.786 1.00 1.00 H new ATOM 0 HG2 GLN A 19 -5.575 8.893 1.374 1.00 1.00 H new ATOM 0 HG3 GLN A 19 -5.903 8.615 -0.325 1.00 1.00 H new ATOM 0 HE21 GLN A 19 -5.830 10.473 -1.576 1.00 1.00 H new ATOM 0 HE22 GLN A 19 -6.186 12.099 -0.984 1.00 1.00 H new ATOM 293 N MET A 20 -5.857 6.201 -0.222 1.00 1.00 N ATOM 294 CA MET A 20 -5.289 5.469 -1.363 1.00 1.00 C ATOM 295 C MET A 20 -5.438 3.941 -1.261 1.00 1.00 C ATOM 296 O MET A 20 -5.938 3.309 -2.172 1.00 1.00 O ATOM 297 CB MET A 20 -3.811 5.863 -1.462 1.00 1.00 C ATOM 298 CG MET A 20 -3.658 7.299 -1.995 1.00 1.00 C ATOM 299 SD MET A 20 -4.320 7.644 -3.644 1.00 1.00 S ATOM 300 CE MET A 20 -2.937 6.993 -4.612 1.00 1.00 C ATOM 0 H MET A 20 -5.170 6.718 0.327 1.00 1.00 H new ATOM 0 HA MET A 20 -5.844 5.744 -2.260 1.00 1.00 H new ATOM 0 HB2 MET A 20 -3.343 5.784 -0.481 1.00 1.00 H new ATOM 0 HB3 MET A 20 -3.289 5.169 -2.121 1.00 1.00 H new ATOM 0 HG2 MET A 20 -4.141 7.975 -1.289 1.00 1.00 H new ATOM 0 HG3 MET A 20 -2.597 7.547 -1.998 1.00 1.00 H new ATOM 0 HE1 MET A 20 -3.133 7.144 -5.674 1.00 1.00 H new ATOM 0 HE2 MET A 20 -2.021 7.515 -4.334 1.00 1.00 H new ATOM 0 HE3 MET A 20 -2.823 5.928 -4.412 1.00 1.00 H new ATOM 310 N PHE A 21 -4.998 3.407 -0.151 1.00 1.00 N ATOM 311 CA PHE A 21 -5.059 1.944 0.106 1.00 1.00 C ATOM 312 C PHE A 21 -6.084 1.575 1.196 1.00 1.00 C ATOM 313 O PHE A 21 -7.042 0.871 0.936 1.00 1.00 O ATOM 314 CB PHE A 21 -3.663 1.489 0.540 1.00 1.00 C ATOM 315 CG PHE A 21 -2.636 1.598 -0.592 1.00 1.00 C ATOM 316 CD1 PHE A 21 -2.145 2.828 -0.989 1.00 1.00 C ATOM 317 CD2 PHE A 21 -2.192 0.459 -1.242 1.00 1.00 C ATOM 318 CE1 PHE A 21 -1.227 2.921 -2.014 1.00 1.00 C ATOM 319 CE2 PHE A 21 -1.275 0.551 -2.268 1.00 1.00 C ATOM 320 CZ PHE A 21 -0.791 1.782 -2.656 1.00 1.00 C ATOM 0 H PHE A 21 -4.586 3.947 0.610 1.00 1.00 H new ATOM 0 HA PHE A 21 -5.380 1.444 -0.808 1.00 1.00 H new ATOM 0 HB2 PHE A 21 -3.333 2.093 1.386 1.00 1.00 H new ATOM 0 HB3 PHE A 21 -3.711 0.456 0.885 1.00 1.00 H new ATOM 0 HD1 PHE A 21 -2.484 3.725 -0.492 1.00 1.00 H new ATOM 0 HD2 PHE A 21 -2.567 -0.509 -0.943 1.00 1.00 H new ATOM 0 HE1 PHE A 21 -0.849 3.887 -2.314 1.00 1.00 H new ATOM 0 HE2 PHE A 21 -0.935 -0.344 -2.769 1.00 1.00 H new ATOM 0 HZ PHE A 21 -0.073 1.854 -3.460 1.00 1.00 H new ATOM 330 N GLY A 22 -5.836 2.075 2.378 1.00 1.00 N ATOM 331 CA GLY A 22 -6.704 1.830 3.569 1.00 1.00 C ATOM 332 C GLY A 22 -5.834 1.190 4.652 1.00 1.00 C ATOM 333 O GLY A 22 -6.237 0.261 5.324 1.00 1.00 O ATOM 0 H GLY A 22 -5.031 2.670 2.574 1.00 1.00 H new ATOM 0 HA2 GLY A 22 -7.135 2.765 3.927 1.00 1.00 H new ATOM 0 HA3 GLY A 22 -7.535 1.175 3.309 1.00 1.00 H new ATOM 337 N LYS A 23 -4.650 1.738 4.764 1.00 1.00 N ATOM 338 CA LYS A 23 -3.632 1.280 5.753 1.00 1.00 C ATOM 339 C LYS A 23 -3.120 2.537 6.480 1.00 1.00 C ATOM 340 O LYS A 23 -2.088 3.068 6.113 1.00 1.00 O ATOM 341 CB LYS A 23 -2.491 0.564 4.990 1.00 1.00 C ATOM 342 CG LYS A 23 -3.024 -0.676 4.241 1.00 1.00 C ATOM 343 CD LYS A 23 -3.504 -1.746 5.251 1.00 1.00 C ATOM 344 CE LYS A 23 -3.989 -2.993 4.497 1.00 1.00 C ATOM 345 NZ LYS A 23 -5.166 -2.654 3.646 1.00 1.00 N ATOM 0 H LYS A 23 -4.338 2.517 4.184 1.00 1.00 H new ATOM 0 HA LYS A 23 -4.043 0.578 6.479 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -2.033 1.254 4.281 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -1.712 0.264 5.691 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -3.847 -0.388 3.586 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -2.241 -1.090 3.606 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -2.691 -2.012 5.927 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -4.310 -1.344 5.865 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -3.184 -3.388 3.877 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -4.258 -3.775 5.207 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 -5.659 -3.528 3.372 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -5.816 -2.043 4.180 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 -4.845 -2.155 2.792 1.00 1.00 H new ATOM 359 N PRO A 24 -3.844 2.992 7.483 1.00 1.00 N ATOM 360 CA PRO A 24 -3.679 4.363 8.043 1.00 1.00 C ATOM 361 C PRO A 24 -2.303 4.640 8.657 1.00 1.00 C ATOM 362 O PRO A 24 -2.066 5.728 9.143 1.00 1.00 O ATOM 363 CB PRO A 24 -4.826 4.484 9.052 1.00 1.00 C ATOM 364 CG PRO A 24 -4.981 3.029 9.534 1.00 1.00 C ATOM 365 CD PRO A 24 -4.900 2.234 8.215 1.00 1.00 C ATOM 0 HA PRO A 24 -3.724 5.120 7.260 1.00 1.00 H new ATOM 0 HB2 PRO A 24 -4.580 5.161 9.870 1.00 1.00 H new ATOM 0 HB3 PRO A 24 -5.739 4.860 8.590 1.00 1.00 H new ATOM 0 HG2 PRO A 24 -4.191 2.745 10.229 1.00 1.00 H new ATOM 0 HG3 PRO A 24 -5.929 2.870 10.047 1.00 1.00 H new ATOM 0 HD2 PRO A 24 -4.621 1.193 8.379 1.00 1.00 H new ATOM 0 HD3 PRO A 24 -5.849 2.229 7.679 1.00 1.00 H new ATOM 373 N ASN A 25 -1.439 3.659 8.617 1.00 1.00 N ATOM 374 CA ASN A 25 -0.085 3.785 9.157 1.00 1.00 C ATOM 375 C ASN A 25 0.682 3.956 7.868 1.00 1.00 C ATOM 376 O ASN A 25 0.702 3.082 7.022 1.00 1.00 O ATOM 377 CB ASN A 25 0.340 2.524 9.804 1.00 1.00 C ATOM 378 CG ASN A 25 -0.686 2.001 10.809 1.00 1.00 C ATOM 379 OD1 ASN A 25 -1.787 1.628 10.454 1.00 1.00 O ATOM 380 ND2 ASN A 25 -0.372 1.955 12.075 1.00 1.00 N ATOM 0 H ASN A 25 -1.642 2.745 8.212 1.00 1.00 H new ATOM 0 HA ASN A 25 0.039 4.569 9.904 1.00 1.00 H new ATOM 0 HB2 ASN A 25 0.511 1.767 9.038 1.00 1.00 H new ATOM 0 HB3 ASN A 25 1.291 2.684 10.312 1.00 1.00 H new ATOM 0 HD21 ASN A 25 -1.048 1.608 12.756 1.00 1.00 H new ATOM 0 HD22 ASN A 25 0.549 2.266 12.384 1.00 1.00 H new ATOM 387 N GLY A 26 1.281 5.096 7.770 1.00 1.00 N ATOM 388 CA GLY A 26 2.080 5.412 6.567 1.00 1.00 C ATOM 389 C GLY A 26 3.309 6.210 6.941 1.00 1.00 C ATOM 390 O GLY A 26 3.273 7.027 7.836 1.00 1.00 O ATOM 0 H GLY A 26 1.252 5.831 8.477 1.00 1.00 H new ATOM 0 HA2 GLY A 26 2.376 4.490 6.068 1.00 1.00 H new ATOM 0 HA3 GLY A 26 1.474 5.977 5.859 1.00 1.00 H new ATOM 394 N LYS A 27 4.380 5.950 6.246 1.00 1.00 N ATOM 395 CA LYS A 27 5.636 6.705 6.549 1.00 1.00 C ATOM 396 C LYS A 27 6.113 7.322 5.242 1.00 1.00 C ATOM 397 O LYS A 27 5.647 6.933 4.191 1.00 1.00 O ATOM 398 CB LYS A 27 6.659 5.720 7.168 1.00 1.00 C ATOM 399 CG LYS A 27 6.040 5.269 8.534 1.00 1.00 C ATOM 400 CD LYS A 27 7.052 4.576 9.470 1.00 1.00 C ATOM 401 CE LYS A 27 8.069 5.595 10.015 1.00 1.00 C ATOM 402 NZ LYS A 27 9.019 4.915 10.939 1.00 1.00 N ATOM 0 H LYS A 27 4.446 5.263 5.495 1.00 1.00 H new ATOM 0 HA LYS A 27 5.489 7.508 7.272 1.00 1.00 H new ATOM 0 HB2 LYS A 27 6.826 4.865 6.512 1.00 1.00 H new ATOM 0 HB3 LYS A 27 7.626 6.201 7.316 1.00 1.00 H new ATOM 0 HG2 LYS A 27 5.626 6.140 9.041 1.00 1.00 H new ATOM 0 HG3 LYS A 27 5.211 4.588 8.341 1.00 1.00 H new ATOM 0 HD2 LYS A 27 6.525 4.102 10.298 1.00 1.00 H new ATOM 0 HD3 LYS A 27 7.574 3.786 8.930 1.00 1.00 H new ATOM 0 HE2 LYS A 27 8.615 6.054 9.191 1.00 1.00 H new ATOM 0 HE3 LYS A 27 7.549 6.397 10.539 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 9.704 5.607 11.304 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 8.492 4.497 11.732 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 9.525 4.165 10.426 1.00 1.00 H new ATOM 416 N CYS A 28 7.019 8.259 5.308 1.00 1.00 N ATOM 417 CA CYS A 28 7.515 8.905 4.067 1.00 1.00 C ATOM 418 C CYS A 28 8.917 8.430 3.656 1.00 1.00 C ATOM 419 O CYS A 28 9.731 8.092 4.492 1.00 1.00 O ATOM 420 CB CYS A 28 7.467 10.423 4.329 1.00 1.00 C ATOM 421 SG CYS A 28 7.948 11.595 3.036 1.00 1.00 S ATOM 0 H CYS A 28 7.436 8.604 6.172 1.00 1.00 H new ATOM 0 HA CYS A 28 6.887 8.629 3.220 1.00 1.00 H new ATOM 0 HB2 CYS A 28 6.445 10.667 4.620 1.00 1.00 H new ATOM 0 HB3 CYS A 28 8.101 10.620 5.194 1.00 1.00 H new ATOM 426 N MET A 29 9.131 8.432 2.362 1.00 1.00 N ATOM 427 CA MET A 29 10.417 8.014 1.751 1.00 1.00 C ATOM 428 C MET A 29 10.880 9.107 0.782 1.00 1.00 C ATOM 429 O MET A 29 10.439 9.199 -0.341 1.00 1.00 O ATOM 430 CB MET A 29 10.258 6.642 1.005 1.00 1.00 C ATOM 431 CG MET A 29 9.005 6.595 0.169 1.00 1.00 C ATOM 432 SD MET A 29 8.819 5.237 -1.008 1.00 1.00 S ATOM 433 CE MET A 29 7.967 4.037 0.038 1.00 1.00 C ATOM 0 H MET A 29 8.429 8.721 1.681 1.00 1.00 H new ATOM 0 HA MET A 29 11.165 7.878 2.532 1.00 1.00 H new ATOM 0 HB2 MET A 29 11.126 6.474 0.367 1.00 1.00 H new ATOM 0 HB3 MET A 29 10.237 5.833 1.735 1.00 1.00 H new ATOM 0 HG2 MET A 29 8.152 6.568 0.847 1.00 1.00 H new ATOM 0 HG3 MET A 29 8.940 7.530 -0.387 1.00 1.00 H new ATOM 0 HE1 MET A 29 7.992 3.057 -0.438 1.00 1.00 H new ATOM 0 HE2 MET A 29 8.463 3.982 1.007 1.00 1.00 H new ATOM 0 HE3 MET A 29 6.931 4.346 0.177 1.00 1.00 H new ATOM 443 N ASN A 30 11.774 9.909 1.304 1.00 1.00 N ATOM 444 CA ASN A 30 12.393 11.064 0.581 1.00 1.00 C ATOM 445 C ASN A 30 11.438 11.727 -0.430 1.00 1.00 C ATOM 446 O ASN A 30 11.790 11.987 -1.565 1.00 1.00 O ATOM 447 CB ASN A 30 13.680 10.527 -0.097 1.00 1.00 C ATOM 448 CG ASN A 30 14.484 11.678 -0.719 1.00 1.00 C ATOM 449 OD1 ASN A 30 14.933 12.580 -0.042 1.00 1.00 O ATOM 450 ND2 ASN A 30 14.689 11.682 -2.009 1.00 1.00 N ATOM 0 H ASN A 30 12.118 9.802 2.258 1.00 1.00 H new ATOM 0 HA ASN A 30 12.628 11.860 1.287 1.00 1.00 H new ATOM 0 HB2 ASN A 30 14.293 10.003 0.637 1.00 1.00 H new ATOM 0 HB3 ASN A 30 13.416 9.802 -0.867 1.00 1.00 H new ATOM 0 HD21 ASN A 30 15.222 12.438 -2.438 1.00 1.00 H new ATOM 0 HD22 ASN A 30 14.316 10.929 -2.587 1.00 1.00 H new ATOM 457 N GLY A 31 10.240 11.971 0.031 1.00 1.00 N ATOM 458 CA GLY A 31 9.197 12.616 -0.810 1.00 1.00 C ATOM 459 C GLY A 31 7.928 11.838 -1.124 1.00 1.00 C ATOM 460 O GLY A 31 6.936 12.488 -1.363 1.00 1.00 O ATOM 0 H GLY A 31 9.937 11.744 0.978 1.00 1.00 H new ATOM 0 HA2 GLY A 31 8.903 13.543 -0.319 1.00 1.00 H new ATOM 0 HA3 GLY A 31 9.660 12.890 -1.758 1.00 1.00 H new ATOM 464 N LYS A 32 7.923 10.527 -1.143 1.00 1.00 N ATOM 465 CA LYS A 32 6.678 9.801 -1.453 1.00 1.00 C ATOM 466 C LYS A 32 6.218 9.019 -0.237 1.00 1.00 C ATOM 467 O LYS A 32 7.006 8.587 0.565 1.00 1.00 O ATOM 468 CB LYS A 32 6.953 8.856 -2.541 1.00 1.00 C ATOM 469 CG LYS A 32 7.549 9.507 -3.761 1.00 1.00 C ATOM 470 CD LYS A 32 7.738 8.449 -4.866 1.00 1.00 C ATOM 471 CE LYS A 32 8.336 9.119 -6.113 1.00 1.00 C ATOM 472 NZ LYS A 32 8.520 8.108 -7.193 1.00 1.00 N ATOM 0 H LYS A 32 8.735 9.938 -0.955 1.00 1.00 H new ATOM 0 HA LYS A 32 5.902 10.511 -1.741 1.00 1.00 H new ATOM 0 HB2 LYS A 32 7.634 8.086 -2.180 1.00 1.00 H new ATOM 0 HB3 LYS A 32 6.026 8.356 -2.821 1.00 1.00 H new ATOM 0 HG2 LYS A 32 6.898 10.306 -4.115 1.00 1.00 H new ATOM 0 HG3 LYS A 32 8.507 9.963 -3.512 1.00 1.00 H new ATOM 0 HD2 LYS A 32 8.396 7.654 -4.515 1.00 1.00 H new ATOM 0 HD3 LYS A 32 6.782 7.987 -5.111 1.00 1.00 H new ATOM 0 HE2 LYS A 32 7.679 9.917 -6.458 1.00 1.00 H new ATOM 0 HE3 LYS A 32 9.293 9.578 -5.866 1.00 1.00 H new ATOM 0 HZ1 LYS A 32 8.925 8.568 -8.034 1.00 1.00 H new ATOM 0 HZ2 LYS A 32 9.164 7.361 -6.863 1.00 1.00 H new ATOM 0 HZ3 LYS A 32 7.600 7.689 -7.437 1.00 1.00 H new ATOM 486 N CYS A 33 4.935 8.860 -0.146 1.00 1.00 N ATOM 487 CA CYS A 33 4.367 8.107 1.000 1.00 1.00 C ATOM 488 C CYS A 33 4.639 6.601 0.888 1.00 1.00 C ATOM 489 O CYS A 33 4.907 6.069 -0.164 1.00 1.00 O ATOM 490 CB CYS A 33 2.861 8.416 1.059 1.00 1.00 C ATOM 491 SG CYS A 33 1.759 7.491 2.161 1.00 1.00 S ATOM 0 H CYS A 33 4.253 9.218 -0.814 1.00 1.00 H new ATOM 0 HA CYS A 33 4.848 8.421 1.926 1.00 1.00 H new ATOM 0 HB2 CYS A 33 2.762 9.470 1.320 1.00 1.00 H new ATOM 0 HB3 CYS A 33 2.472 8.300 0.048 1.00 1.00 H new ATOM 496 N ARG A 34 4.555 5.984 2.030 1.00 1.00 N ATOM 497 CA ARG A 34 4.771 4.519 2.193 1.00 1.00 C ATOM 498 C ARG A 34 3.615 4.015 3.051 1.00 1.00 C ATOM 499 O ARG A 34 3.213 4.685 3.980 1.00 1.00 O ATOM 500 CB ARG A 34 6.091 4.265 2.916 1.00 1.00 C ATOM 501 CG ARG A 34 6.379 2.749 2.984 1.00 1.00 C ATOM 502 CD ARG A 34 7.678 2.519 3.764 1.00 1.00 C ATOM 503 NE ARG A 34 7.902 1.045 3.851 1.00 1.00 N ATOM 504 CZ ARG A 34 8.971 0.516 3.320 1.00 1.00 C ATOM 505 NH1 ARG A 34 9.021 0.361 2.027 1.00 1.00 N ATOM 506 NH2 ARG A 34 9.953 0.163 4.104 1.00 1.00 N ATOM 0 H ARG A 34 4.333 6.462 2.904 1.00 1.00 H new ATOM 0 HA ARG A 34 4.811 4.013 1.229 1.00 1.00 H new ATOM 0 HB2 ARG A 34 6.903 4.774 2.396 1.00 1.00 H new ATOM 0 HB3 ARG A 34 6.048 4.680 3.923 1.00 1.00 H new ATOM 0 HG2 ARG A 34 5.552 2.231 3.470 1.00 1.00 H new ATOM 0 HG3 ARG A 34 6.466 2.338 1.978 1.00 1.00 H new ATOM 0 HD2 ARG A 34 8.516 3.004 3.263 1.00 1.00 H new ATOM 0 HD3 ARG A 34 7.608 2.954 4.761 1.00 1.00 H new ATOM 0 HE ARG A 34 7.220 0.452 4.325 1.00 1.00 H new ATOM 0 HH11 ARG A 34 8.233 0.651 1.448 1.00 1.00 H new ATOM 0 HH12 ARG A 34 9.848 -0.050 1.594 1.00 1.00 H new ATOM 0 HH21 ARG A 34 9.876 0.302 5.112 1.00 1.00 H new ATOM 0 HH22 ARG A 34 10.797 -0.252 3.709 1.00 1.00 H new ATOM 520 N CYS A 35 3.126 2.853 2.721 1.00 1.00 N ATOM 521 CA CYS A 35 2.006 2.231 3.456 1.00 1.00 C ATOM 522 C CYS A 35 2.451 0.987 4.216 1.00 1.00 C ATOM 523 O CYS A 35 3.523 0.457 4.002 1.00 1.00 O ATOM 524 CB CYS A 35 0.915 1.832 2.478 1.00 1.00 C ATOM 525 SG CYS A 35 -0.121 3.106 1.743 1.00 1.00 S ATOM 0 H CYS A 35 3.475 2.294 1.942 1.00 1.00 H new ATOM 0 HA CYS A 35 1.636 2.964 4.173 1.00 1.00 H new ATOM 0 HB2 CYS A 35 1.390 1.286 1.663 1.00 1.00 H new ATOM 0 HB3 CYS A 35 0.257 1.130 2.991 1.00 1.00 H new ATOM 530 N TYR A 36 1.572 0.579 5.096 1.00 1.00 N ATOM 531 CA TYR A 36 1.801 -0.608 5.954 1.00 1.00 C ATOM 532 C TYR A 36 0.635 -1.593 5.828 1.00 1.00 C ATOM 533 O TYR A 36 -0.161 -1.478 4.923 1.00 1.00 O ATOM 534 CB TYR A 36 1.987 -0.078 7.385 1.00 1.00 C ATOM 535 CG TYR A 36 3.359 0.618 7.420 1.00 1.00 C ATOM 536 CD1 TYR A 36 3.556 1.846 6.816 1.00 1.00 C ATOM 537 CD2 TYR A 36 4.421 -0.001 8.033 1.00 1.00 C ATOM 538 CE1 TYR A 36 4.790 2.432 6.817 1.00 1.00 C ATOM 539 CE2 TYR A 36 5.659 0.580 8.033 1.00 1.00 C ATOM 540 CZ TYR A 36 5.842 1.799 7.422 1.00 1.00 C ATOM 541 OH TYR A 36 7.094 2.374 7.397 1.00 1.00 O ATOM 0 H TYR A 36 0.676 1.041 5.255 1.00 1.00 H new ATOM 0 HA TYR A 36 2.687 -1.168 5.653 1.00 1.00 H new ATOM 0 HB2 TYR A 36 1.192 0.620 7.646 1.00 1.00 H new ATOM 0 HB3 TYR A 36 1.947 -0.892 8.108 1.00 1.00 H new ATOM 0 HD1 TYR A 36 2.726 2.347 6.339 1.00 1.00 H new ATOM 0 HD2 TYR A 36 4.277 -0.955 8.519 1.00 1.00 H new ATOM 0 HE1 TYR A 36 4.935 3.391 6.342 1.00 1.00 H new ATOM 0 HE2 TYR A 36 6.490 0.083 8.511 1.00 1.00 H new ATOM 0 HH TYR A 36 7.728 1.798 7.872 1.00 1.00 H new ATOM 551 N SER A 37 0.585 -2.534 6.735 1.00 1.00 N ATOM 552 CA SER A 37 -0.494 -3.565 6.731 1.00 1.00 C ATOM 553 C SER A 37 -1.474 -3.354 7.907 1.00 1.00 C ATOM 554 O SER A 37 -1.187 -2.495 8.727 1.00 1.00 O ATOM 555 CB SER A 37 0.161 -4.956 6.823 1.00 1.00 C ATOM 556 OG SER A 37 0.887 -4.945 8.047 1.00 1.00 O ATOM 557 OXT SER A 37 -2.463 -4.070 7.919 1.00 1.00 O ATOM 0 H SER A 37 1.260 -2.632 7.493 1.00 1.00 H new ATOM 0 HA SER A 37 -1.069 -3.480 5.809 1.00 1.00 H new ATOM 0 HB2 SER A 37 -0.590 -5.746 6.817 1.00 1.00 H new ATOM 0 HB3 SER A 37 0.821 -5.138 5.975 1.00 1.00 H new ATOM 0 HG SER A 37 1.332 -5.809 8.171 1.00 1.00 H new