USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 212 hydrogens (9 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 GLY H1 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD NoAdj-H: A 6 GME H2 : A 6 GME N : A 5 GLY C :(H bumps) USER MOD NoAdj-H: A 6 GME H : A 6 GME N : A 5 GLY C :(H bumps) USER MOD Set 1.1: A 21 SER OG : rot -41:sc= 1.23 USER MOD Set 1.2: A 23 LYS NZ :NH3+ 163:sc= 1.17 (180deg=-0.214) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.141 (180deg=-0.141) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot -80:sc= -0.101 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 31:sc= 0.33 USER MOD Single : A 25 LYS NZ :NH3+ -164:sc= 1.27 (180deg=1.19) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -0.482 K(o=-0.48,f=-4.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 7.066 8.367 -0.500 1.00 0.00 N ATOM 2 CA GLY A 1 6.266 9.504 -0.928 1.00 0.00 C ATOM 3 C GLY A 1 5.640 9.348 -2.310 1.00 0.00 C ATOM 4 O GLY A 1 5.226 10.336 -2.911 1.00 0.00 O ATOM 0 H2 GLY A 1 7.455 8.553 0.447 1.00 0.00 H new ATOM 0 HA2 GLY A 1 5.472 9.669 -0.199 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.893 10.396 -0.925 1.00 0.00 H new ATOM 8 N ILE A 2 5.547 8.118 -2.809 1.00 0.00 N ATOM 9 CA ILE A 2 4.948 7.860 -4.116 1.00 0.00 C ATOM 10 C ILE A 2 4.162 6.557 -4.066 1.00 0.00 C ATOM 11 O ILE A 2 4.457 5.687 -3.256 1.00 0.00 O ATOM 12 CB ILE A 2 5.996 7.783 -5.261 1.00 0.00 C ATOM 13 CG1 ILE A 2 7.088 6.759 -4.939 1.00 0.00 C ATOM 14 CG2 ILE A 2 6.605 9.153 -5.528 1.00 0.00 C ATOM 15 CD1 ILE A 2 8.088 6.559 -6.058 1.00 0.00 C ATOM 0 H ILE A 2 5.879 7.283 -2.327 1.00 0.00 H new ATOM 0 HA ILE A 2 4.292 8.702 -4.336 1.00 0.00 H new ATOM 0 HB ILE A 2 5.482 7.455 -6.165 1.00 0.00 H new ATOM 0 HG12 ILE A 2 7.619 7.078 -4.042 1.00 0.00 H new ATOM 0 HG13 ILE A 2 6.619 5.802 -4.708 1.00 0.00 H new ATOM 0 HG21 ILE A 2 7.336 9.076 -6.333 1.00 0.00 H new ATOM 0 HG22 ILE A 2 5.819 9.851 -5.817 1.00 0.00 H new ATOM 0 HG23 ILE A 2 7.097 9.515 -4.625 1.00 0.00 H new ATOM 0 HD11 ILE A 2 8.830 5.820 -5.755 1.00 0.00 H new ATOM 0 HD12 ILE A 2 7.570 6.209 -6.951 1.00 0.00 H new ATOM 0 HD13 ILE A 2 8.585 7.504 -6.275 1.00 0.00 H new ATOM 27 N PRO A 3 3.133 6.401 -4.901 1.00 0.00 N ATOM 28 CA PRO A 3 2.320 5.186 -4.902 1.00 0.00 C ATOM 29 C PRO A 3 3.119 3.954 -5.314 1.00 0.00 C ATOM 30 O PRO A 3 4.013 4.035 -6.154 1.00 0.00 O ATOM 31 CB PRO A 3 1.220 5.482 -5.928 1.00 0.00 C ATOM 32 CG PRO A 3 1.768 6.575 -6.781 1.00 0.00 C ATOM 33 CD PRO A 3 2.669 7.384 -5.893 1.00 0.00 C ATOM 0 HA PRO A 3 1.936 4.957 -3.908 1.00 0.00 H new ATOM 0 HB2 PRO A 3 0.987 4.598 -6.522 1.00 0.00 H new ATOM 0 HB3 PRO A 3 0.296 5.790 -5.438 1.00 0.00 H new ATOM 0 HG2 PRO A 3 2.319 6.168 -7.629 1.00 0.00 H new ATOM 0 HG3 PRO A 3 0.966 7.191 -7.188 1.00 0.00 H new ATOM 0 HD2 PRO A 3 3.500 7.817 -6.450 1.00 0.00 H new ATOM 0 HD3 PRO A 3 2.135 8.210 -5.423 1.00 0.00 H new ATOM 41 N CYS A 4 2.793 2.814 -4.716 1.00 0.00 N ATOM 42 CA CYS A 4 3.497 1.576 -5.033 1.00 0.00 C ATOM 43 C CYS A 4 2.886 0.928 -6.272 1.00 0.00 C ATOM 44 O CYS A 4 3.604 0.461 -7.153 1.00 0.00 O ATOM 45 CB CYS A 4 3.445 0.599 -3.851 1.00 0.00 C ATOM 46 SG CYS A 4 4.213 1.234 -2.326 1.00 0.00 S ATOM 0 H CYS A 4 2.055 2.720 -4.018 1.00 0.00 H new ATOM 0 HA CYS A 4 4.541 1.818 -5.233 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.404 0.351 -3.644 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.943 -0.327 -4.137 1.00 0.00 H new ATOM 51 N GLY A 5 1.562 0.914 -6.347 1.00 0.00 N ATOM 52 CA GLY A 5 0.904 0.340 -7.500 1.00 0.00 C ATOM 53 C GLY A 5 -0.336 -0.430 -7.125 1.00 0.00 C ATOM 54 O GLY A 5 -1.370 -0.322 -7.777 1.00 0.00 O ATOM 0 H GLY A 5 0.936 1.288 -5.634 1.00 0.00 H new ATOM 0 HA2 GLY A 5 0.639 1.135 -8.197 1.00 0.00 H new ATOM 0 HA3 GLY A 5 1.597 -0.322 -8.019 1.00 0.00 H new HETATM 58 C GME A 6 -2.190 -1.253 -4.599 1.00 0.00 C HETATM 59 N GME A 6 -0.227 -1.211 -6.067 1.00 0.00 N HETATM 60 O GME A 6 -1.716 -0.327 -3.931 1.00 0.00 O HETATM 61 CA GME A 6 -1.347 -2.013 -5.602 1.00 0.00 C HETATM 62 CB GME A 6 -0.870 -3.327 -4.987 1.00 0.00 C HETATM 63 CD GME A 6 0.717 -4.456 -3.387 1.00 0.00 C HETATM 64 CG GME A 6 0.067 -3.152 -3.805 1.00 0.00 C HETATM 65 CX GME A 6 2.423 -5.786 -4.276 1.00 0.00 C HETATM 66 OE1 GME A 6 -0.007 -5.369 -2.938 1.00 0.00 O HETATM 67 OE2 GME A 6 2.135 -4.584 -3.549 1.00 0.00 O HETATM 0 HA GME A 6 -1.962 -2.239 -6.473 1.00 0.00 H new HETATM 0 H3X GME A 6 2.040 -6.645 -3.725 1.00 0.00 H new HETATM 0 H2X GME A 6 1.947 -5.742 -5.256 1.00 0.00 H new HETATM 0 H2G GME A 6 0.841 -2.429 -4.062 1.00 0.00 H new HETATM 0 H2B GME A 6 -1.738 -3.903 -4.667 1.00 0.00 H new HETATM 0 H1X GME A 6 3.501 -5.886 -4.401 1.00 0.00 H new HETATM 0 H1G GME A 6 -0.488 -2.739 -2.963 1.00 0.00 H new HETATM 0 H1B GME A 6 -0.364 -3.913 -5.755 1.00 0.00 H new ATOM 77 N SER A 7 -3.437 -1.662 -4.500 1.00 0.00 N ATOM 78 CA SER A 7 -4.369 -1.054 -3.575 1.00 0.00 C ATOM 79 C SER A 7 -4.223 -1.697 -2.205 1.00 0.00 C ATOM 80 O SER A 7 -3.462 -2.644 -2.025 1.00 0.00 O ATOM 81 CB SER A 7 -5.798 -1.223 -4.080 1.00 0.00 C ATOM 82 OG SER A 7 -5.840 -1.198 -5.497 1.00 0.00 O ATOM 0 H SER A 7 -3.832 -2.421 -5.055 1.00 0.00 H new ATOM 0 HA SER A 7 -4.149 0.011 -3.498 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.207 -2.166 -3.717 1.00 0.00 H new ATOM 0 HB3 SER A 7 -6.426 -0.427 -3.679 1.00 0.00 H new ATOM 0 HG SER A 7 -6.766 -1.310 -5.799 1.00 0.00 H new ATOM 88 N CYS A 8 -4.959 -1.173 -1.256 1.00 0.00 N ATOM 89 CA CYS A 8 -4.935 -1.670 0.107 1.00 0.00 C ATOM 90 C CYS A 8 -6.339 -1.564 0.695 1.00 0.00 C ATOM 91 O CYS A 8 -6.547 -1.141 1.831 1.00 0.00 O ATOM 92 CB CYS A 8 -3.903 -0.874 0.924 1.00 0.00 C ATOM 93 SG CYS A 8 -3.835 -1.278 2.704 1.00 0.00 S ATOM 0 H CYS A 8 -5.594 -0.388 -1.402 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.635 -2.718 0.133 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.916 -1.041 0.493 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.122 0.189 0.818 1.00 0.00 H new ATOM 98 N VAL A 9 -7.319 -1.944 -0.119 1.00 0.00 N ATOM 99 CA VAL A 9 -8.713 -1.891 0.291 1.00 0.00 C ATOM 100 C VAL A 9 -9.009 -2.994 1.296 1.00 0.00 C ATOM 101 O VAL A 9 -9.668 -2.767 2.315 1.00 0.00 O ATOM 102 CB VAL A 9 -9.671 -2.010 -0.912 1.00 0.00 C ATOM 103 CG1 VAL A 9 -11.102 -1.713 -0.493 1.00 0.00 C ATOM 104 CG2 VAL A 9 -9.237 -1.084 -2.038 1.00 0.00 C ATOM 0 H VAL A 9 -7.171 -2.292 -1.066 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.879 -0.919 0.756 1.00 0.00 H new ATOM 0 HB VAL A 9 -9.630 -3.036 -1.279 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -11.760 -1.803 -1.357 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -11.411 -2.423 0.274 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -11.162 -0.700 -0.095 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -9.926 -1.183 -2.877 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -9.243 -0.053 -1.684 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -8.231 -1.351 -2.361 1.00 0.00 H new ATOM 114 N TRP A 10 -8.494 -4.177 1.010 1.00 0.00 N ATOM 115 CA TRP A 10 -8.674 -5.330 1.885 1.00 0.00 C ATOM 116 C TRP A 10 -7.319 -5.927 2.243 1.00 0.00 C ATOM 117 O TRP A 10 -7.025 -6.177 3.409 1.00 0.00 O ATOM 118 CB TRP A 10 -9.535 -6.408 1.213 1.00 0.00 C ATOM 119 CG TRP A 10 -10.833 -5.907 0.655 1.00 0.00 C ATOM 120 CD1 TRP A 10 -12.016 -5.776 1.322 1.00 0.00 C ATOM 121 CD2 TRP A 10 -11.086 -5.505 -0.697 1.00 0.00 C ATOM 122 NE1 TRP A 10 -12.985 -5.296 0.472 1.00 0.00 N ATOM 123 CE2 TRP A 10 -12.440 -5.124 -0.772 1.00 0.00 C ATOM 124 CE3 TRP A 10 -10.298 -5.422 -1.849 1.00 0.00 C ATOM 125 CZ2 TRP A 10 -13.020 -4.670 -1.953 1.00 0.00 C ATOM 126 CZ3 TRP A 10 -10.876 -4.971 -3.021 1.00 0.00 C ATOM 127 CH2 TRP A 10 -12.226 -4.601 -3.065 1.00 0.00 C ATOM 0 H TRP A 10 -7.943 -4.368 0.173 1.00 0.00 H new ATOM 0 HA TRP A 10 -9.182 -4.989 2.787 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -8.960 -6.865 0.408 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -9.745 -7.193 1.940 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -12.169 -6.014 2.364 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -13.953 -5.100 0.727 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -9.256 -5.705 -1.824 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -14.060 -4.382 -1.990 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -10.277 -4.903 -3.917 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -12.649 -4.254 -3.996 1.00 0.00 H new ATOM 138 N ILE A 11 -6.504 -6.155 1.221 1.00 0.00 N ATOM 139 CA ILE A 11 -5.177 -6.729 1.404 1.00 0.00 C ATOM 140 C ILE A 11 -4.189 -5.697 1.942 1.00 0.00 C ATOM 141 O ILE A 11 -4.192 -4.539 1.523 1.00 0.00 O ATOM 142 CB ILE A 11 -4.631 -7.319 0.085 1.00 0.00 C ATOM 143 CG1 ILE A 11 -4.639 -6.263 -1.028 1.00 0.00 C ATOM 144 CG2 ILE A 11 -5.447 -8.537 -0.324 1.00 0.00 C ATOM 145 CD1 ILE A 11 -4.008 -6.732 -2.321 1.00 0.00 C ATOM 0 H ILE A 11 -6.741 -5.950 0.250 1.00 0.00 H new ATOM 0 HA ILE A 11 -5.282 -7.531 2.135 1.00 0.00 H new ATOM 0 HB ILE A 11 -3.599 -7.630 0.247 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -5.669 -5.964 -1.225 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -4.111 -5.376 -0.678 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -5.052 -8.944 -1.255 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -5.386 -9.295 0.457 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -6.488 -8.246 -0.468 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -4.052 -5.931 -3.059 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -2.968 -7.003 -2.141 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -4.550 -7.600 -2.696 1.00 0.00 H new ATOM 157 N PRO A 12 -3.330 -6.115 2.884 1.00 0.00 N ATOM 158 CA PRO A 12 -2.323 -5.242 3.485 1.00 0.00 C ATOM 159 C PRO A 12 -1.150 -4.986 2.539 1.00 0.00 C ATOM 160 O PRO A 12 -0.891 -5.773 1.625 1.00 0.00 O ATOM 161 CB PRO A 12 -1.862 -6.027 4.713 1.00 0.00 C ATOM 162 CG PRO A 12 -2.075 -7.454 4.346 1.00 0.00 C ATOM 163 CD PRO A 12 -3.275 -7.481 3.436 1.00 0.00 C ATOM 0 HA PRO A 12 -2.721 -4.255 3.722 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -0.815 -5.828 4.941 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -2.438 -5.755 5.597 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -1.197 -7.862 3.845 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -2.246 -8.063 5.234 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.163 -8.226 2.649 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -4.185 -7.729 3.982 1.00 0.00 H new ATOM 171 N CYS A 13 -0.440 -3.891 2.764 1.00 0.00 N ATOM 172 CA CYS A 13 0.698 -3.535 1.926 1.00 0.00 C ATOM 173 C CYS A 13 1.970 -4.218 2.405 1.00 0.00 C ATOM 174 O CYS A 13 2.933 -3.570 2.814 1.00 0.00 O ATOM 175 CB CYS A 13 0.897 -2.020 1.915 1.00 0.00 C ATOM 176 SG CYS A 13 -0.509 -1.091 1.234 1.00 0.00 S ATOM 0 H CYS A 13 -0.631 -3.233 3.519 1.00 0.00 H new ATOM 0 HA CYS A 13 0.485 -3.877 0.913 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.083 -1.681 2.934 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.789 -1.786 1.334 1.00 0.00 H new ATOM 181 N ILE A 14 1.969 -5.538 2.334 1.00 0.00 N ATOM 182 CA ILE A 14 3.122 -6.324 2.745 1.00 0.00 C ATOM 183 C ILE A 14 3.523 -7.285 1.639 1.00 0.00 C ATOM 184 O ILE A 14 4.659 -7.235 1.136 1.00 0.00 O ATOM 185 CB ILE A 14 2.840 -7.123 4.039 1.00 0.00 C ATOM 186 CG1 ILE A 14 2.390 -6.186 5.163 1.00 0.00 C ATOM 187 CG2 ILE A 14 4.078 -7.906 4.460 1.00 0.00 C ATOM 188 CD1 ILE A 14 1.982 -6.905 6.432 1.00 0.00 C ATOM 0 H ILE A 14 1.181 -6.090 1.995 1.00 0.00 H new ATOM 0 HA ILE A 14 3.936 -5.627 2.944 1.00 0.00 H new ATOM 0 HB ILE A 14 2.035 -7.830 3.839 1.00 0.00 H new ATOM 0 HG12 ILE A 14 3.200 -5.494 5.393 1.00 0.00 H new ATOM 0 HG13 ILE A 14 1.550 -5.587 4.810 1.00 0.00 H new ATOM 0 HG21 ILE A 14 3.864 -8.463 5.372 1.00 0.00 H new ATOM 0 HG22 ILE A 14 4.356 -8.601 3.667 1.00 0.00 H new ATOM 0 HG23 ILE A 14 4.901 -7.215 4.642 1.00 0.00 H new ATOM 0 HD11 ILE A 14 1.676 -6.175 7.181 1.00 0.00 H new ATOM 0 HD12 ILE A 14 1.150 -7.576 6.218 1.00 0.00 H new ATOM 0 HD13 ILE A 14 2.826 -7.482 6.811 1.00 0.00 H new ATOM 200 N SER A 15 2.566 -8.148 1.281 1.00 0.00 N ATOM 201 CA SER A 15 2.715 -9.173 0.235 1.00 0.00 C ATOM 202 C SER A 15 3.722 -10.253 0.641 1.00 0.00 C ATOM 203 O SER A 15 3.450 -11.449 0.551 1.00 0.00 O ATOM 204 CB SER A 15 3.131 -8.527 -1.090 1.00 0.00 C ATOM 205 OG SER A 15 2.286 -7.433 -1.407 1.00 0.00 O ATOM 0 H SER A 15 1.645 -8.156 1.719 1.00 0.00 H new ATOM 0 HA SER A 15 1.746 -9.656 0.106 1.00 0.00 H new ATOM 0 HB2 SER A 15 4.164 -8.186 -1.024 1.00 0.00 H new ATOM 0 HB3 SER A 15 3.089 -9.267 -1.889 1.00 0.00 H new ATOM 0 HG SER A 15 1.451 -7.767 -1.796 1.00 0.00 H new ATOM 211 N SER A 16 4.871 -9.802 1.096 1.00 0.00 N ATOM 212 CA SER A 16 5.954 -10.646 1.538 1.00 0.00 C ATOM 213 C SER A 16 6.994 -9.774 2.231 1.00 0.00 C ATOM 214 O SER A 16 7.573 -10.176 3.239 1.00 0.00 O ATOM 215 CB SER A 16 6.572 -11.385 0.347 1.00 0.00 C ATOM 216 OG SER A 16 6.820 -10.496 -0.734 1.00 0.00 O ATOM 0 H SER A 16 5.081 -8.807 1.170 1.00 0.00 H new ATOM 0 HA SER A 16 5.582 -11.395 2.237 1.00 0.00 H new ATOM 0 HB2 SER A 16 7.504 -11.859 0.653 1.00 0.00 H new ATOM 0 HB3 SER A 16 5.902 -12.181 0.021 1.00 0.00 H new ATOM 0 HG SER A 16 7.216 -10.992 -1.481 1.00 0.00 H new ATOM 222 N ALA A 17 7.191 -8.560 1.678 1.00 0.00 N ATOM 223 CA ALA A 17 8.141 -7.576 2.214 1.00 0.00 C ATOM 224 C ALA A 17 8.352 -6.432 1.228 1.00 0.00 C ATOM 225 O ALA A 17 9.483 -6.047 0.943 1.00 0.00 O ATOM 226 CB ALA A 17 9.489 -8.214 2.546 1.00 0.00 C ATOM 0 H ALA A 17 6.694 -8.238 0.847 1.00 0.00 H new ATOM 0 HA ALA A 17 7.708 -7.185 3.135 1.00 0.00 H new ATOM 0 HB1 ALA A 17 10.164 -7.454 2.940 1.00 0.00 H new ATOM 0 HB2 ALA A 17 9.348 -8.996 3.292 1.00 0.00 H new ATOM 0 HB3 ALA A 17 9.918 -8.648 1.643 1.00 0.00 H new ATOM 232 N ILE A 18 7.259 -5.893 0.707 1.00 0.00 N ATOM 233 CA ILE A 18 7.343 -4.790 -0.253 1.00 0.00 C ATOM 234 C ILE A 18 7.767 -3.493 0.433 1.00 0.00 C ATOM 235 O ILE A 18 8.424 -2.640 -0.167 1.00 0.00 O ATOM 236 CB ILE A 18 6.014 -4.567 -1.008 1.00 0.00 C ATOM 237 CG1 ILE A 18 4.873 -4.272 -0.032 1.00 0.00 C ATOM 238 CG2 ILE A 18 5.689 -5.780 -1.868 1.00 0.00 C ATOM 239 CD1 ILE A 18 3.557 -3.959 -0.710 1.00 0.00 C ATOM 0 H ILE A 18 6.310 -6.194 0.927 1.00 0.00 H new ATOM 0 HA ILE A 18 8.101 -5.075 -0.982 1.00 0.00 H new ATOM 0 HB ILE A 18 6.128 -3.700 -1.659 1.00 0.00 H new ATOM 0 HG12 ILE A 18 4.738 -5.131 0.625 1.00 0.00 H new ATOM 0 HG13 ILE A 18 5.156 -3.430 0.599 1.00 0.00 H new ATOM 0 HG21 ILE A 18 4.750 -5.611 -2.395 1.00 0.00 H new ATOM 0 HG22 ILE A 18 6.489 -5.938 -2.592 1.00 0.00 H new ATOM 0 HG23 ILE A 18 5.595 -6.661 -1.233 1.00 0.00 H new ATOM 0 HD11 ILE A 18 2.797 -3.761 0.045 1.00 0.00 H new ATOM 0 HD12 ILE A 18 3.675 -3.081 -1.345 1.00 0.00 H new ATOM 0 HD13 ILE A 18 3.250 -4.809 -1.319 1.00 0.00 H new ATOM 251 N GLY A 19 7.392 -3.353 1.699 1.00 0.00 N ATOM 252 CA GLY A 19 7.743 -2.168 2.455 1.00 0.00 C ATOM 253 C GLY A 19 6.911 -0.960 2.073 1.00 0.00 C ATOM 254 O GLY A 19 7.412 0.166 2.048 1.00 0.00 O ATOM 0 H GLY A 19 6.848 -4.044 2.217 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.615 -2.370 3.518 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.798 -1.942 2.298 1.00 0.00 H new ATOM 258 N CYS A 20 5.637 -1.182 1.802 1.00 0.00 N ATOM 259 CA CYS A 20 4.742 -0.098 1.455 1.00 0.00 C ATOM 260 C CYS A 20 3.821 0.202 2.619 1.00 0.00 C ATOM 261 O CYS A 20 3.503 -0.673 3.424 1.00 0.00 O ATOM 262 CB CYS A 20 3.916 -0.413 0.209 1.00 0.00 C ATOM 263 SG CYS A 20 4.867 -0.424 -1.347 1.00 0.00 S ATOM 0 H CYS A 20 5.201 -2.104 1.816 1.00 0.00 H new ATOM 0 HA CYS A 20 5.355 0.776 1.232 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.444 -1.387 0.338 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.115 0.321 0.125 1.00 0.00 H new ATOM 268 N SER A 21 3.394 1.436 2.697 1.00 0.00 N ATOM 269 CA SER A 21 2.501 1.868 3.753 1.00 0.00 C ATOM 270 C SER A 21 1.101 2.086 3.198 1.00 0.00 C ATOM 271 O SER A 21 0.933 2.700 2.143 1.00 0.00 O ATOM 272 CB SER A 21 3.033 3.147 4.409 1.00 0.00 C ATOM 273 OG SER A 21 3.210 4.190 3.458 1.00 0.00 O ATOM 0 H SER A 21 3.651 2.170 2.037 1.00 0.00 H new ATOM 0 HA SER A 21 2.451 1.090 4.515 1.00 0.00 H new ATOM 0 HB2 SER A 21 2.340 3.474 5.184 1.00 0.00 H new ATOM 0 HB3 SER A 21 3.983 2.936 4.900 1.00 0.00 H new ATOM 0 HG SER A 21 3.589 3.820 2.634 1.00 0.00 H new ATOM 279 N CYS A 22 0.106 1.573 3.903 1.00 0.00 N ATOM 280 CA CYS A 22 -1.278 1.705 3.479 1.00 0.00 C ATOM 281 C CYS A 22 -1.760 3.138 3.700 1.00 0.00 C ATOM 282 O CYS A 22 -1.666 3.670 4.807 1.00 0.00 O ATOM 283 CB CYS A 22 -2.157 0.719 4.253 1.00 0.00 C ATOM 284 SG CYS A 22 -3.853 0.542 3.610 1.00 0.00 S ATOM 0 H CYS A 22 0.232 1.059 4.775 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.349 1.476 2.416 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.676 -0.259 4.245 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.209 1.040 5.293 1.00 0.00 H new ATOM 289 N LYS A 23 -2.259 3.756 2.638 1.00 0.00 N ATOM 290 CA LYS A 23 -2.756 5.125 2.688 1.00 0.00 C ATOM 291 C LYS A 23 -3.892 5.283 1.693 1.00 0.00 C ATOM 292 O LYS A 23 -3.756 4.889 0.545 1.00 0.00 O ATOM 293 CB LYS A 23 -1.640 6.124 2.355 1.00 0.00 C ATOM 294 CG LYS A 23 -0.618 6.306 3.463 1.00 0.00 C ATOM 295 CD LYS A 23 0.529 7.201 3.024 1.00 0.00 C ATOM 296 CE LYS A 23 1.474 7.501 4.175 1.00 0.00 C ATOM 297 NZ LYS A 23 1.992 6.259 4.809 1.00 0.00 N ATOM 0 H LYS A 23 -2.331 3.323 1.717 1.00 0.00 H new ATOM 0 HA LYS A 23 -3.113 5.330 3.697 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -1.126 5.791 1.453 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -2.089 7.091 2.127 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -1.103 6.738 4.339 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -0.227 5.333 3.762 1.00 0.00 H new ATOM 0 HD2 LYS A 23 1.080 6.719 2.216 1.00 0.00 H new ATOM 0 HD3 LYS A 23 0.131 8.134 2.626 1.00 0.00 H new ATOM 0 HE2 LYS A 23 2.310 8.098 3.811 1.00 0.00 H new ATOM 0 HE3 LYS A 23 0.955 8.101 4.923 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 2.832 6.485 5.380 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 1.257 5.849 5.421 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 2.250 5.574 4.070 1.00 0.00 H new ATOM 311 N SER A 24 -5.008 5.851 2.143 1.00 0.00 N ATOM 312 CA SER A 24 -6.191 6.060 1.295 1.00 0.00 C ATOM 313 C SER A 24 -6.562 4.798 0.513 1.00 0.00 C ATOM 314 O SER A 24 -6.884 4.846 -0.671 1.00 0.00 O ATOM 315 CB SER A 24 -6.001 7.268 0.357 1.00 0.00 C ATOM 316 OG SER A 24 -4.728 7.260 -0.268 1.00 0.00 O ATOM 0 H SER A 24 -5.123 6.180 3.101 1.00 0.00 H new ATOM 0 HA SER A 24 -7.027 6.283 1.958 1.00 0.00 H new ATOM 0 HB2 SER A 24 -6.780 7.261 -0.406 1.00 0.00 H new ATOM 0 HB3 SER A 24 -6.120 8.191 0.925 1.00 0.00 H new ATOM 0 HG SER A 24 -4.431 6.335 -0.393 1.00 0.00 H new ATOM 322 N LYS A 25 -6.516 3.675 1.220 1.00 0.00 N ATOM 323 CA LYS A 25 -6.846 2.358 0.671 1.00 0.00 C ATOM 324 C LYS A 25 -5.966 1.954 -0.520 1.00 0.00 C ATOM 325 O LYS A 25 -6.384 1.160 -1.366 1.00 0.00 O ATOM 326 CB LYS A 25 -8.331 2.284 0.298 1.00 0.00 C ATOM 327 CG LYS A 25 -9.239 2.069 1.501 1.00 0.00 C ATOM 328 CD LYS A 25 -8.835 0.814 2.258 1.00 0.00 C ATOM 329 CE LYS A 25 -9.750 0.521 3.434 1.00 0.00 C ATOM 330 NZ LYS A 25 -9.360 -0.743 4.122 1.00 0.00 N ATOM 0 H LYS A 25 -6.246 3.649 2.203 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.637 1.637 1.461 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.619 3.206 -0.207 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.481 1.471 -0.413 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.185 2.933 2.163 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -10.275 1.984 1.171 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -8.843 -0.036 1.576 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -7.812 0.924 2.617 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -9.713 1.349 4.142 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -10.780 0.445 3.086 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -10.139 -1.060 4.733 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -9.156 -1.476 3.413 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -8.512 -0.576 4.701 1.00 0.00 H new ATOM 344 N VAL A 26 -4.738 2.454 -0.548 1.00 0.00 N ATOM 345 CA VAL A 26 -3.770 2.116 -1.591 1.00 0.00 C ATOM 346 C VAL A 26 -2.372 2.107 -0.981 1.00 0.00 C ATOM 347 O VAL A 26 -2.152 2.701 0.074 1.00 0.00 O ATOM 348 CB VAL A 26 -3.803 3.076 -2.813 1.00 0.00 C ATOM 349 CG1 VAL A 26 -5.069 2.876 -3.633 1.00 0.00 C ATOM 350 CG2 VAL A 26 -3.676 4.527 -2.385 1.00 0.00 C ATOM 0 H VAL A 26 -4.382 3.106 0.151 1.00 0.00 H new ATOM 0 HA VAL A 26 -4.043 1.132 -1.973 1.00 0.00 H new ATOM 0 HB VAL A 26 -2.944 2.832 -3.438 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -5.065 3.561 -4.481 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -5.109 1.849 -3.996 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -5.941 3.075 -3.010 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -3.703 5.170 -3.265 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -4.502 4.785 -1.722 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -2.732 4.670 -1.860 1.00 0.00 H new ATOM 360 N CYS A 27 -1.439 1.410 -1.605 1.00 0.00 N ATOM 361 CA CYS A 27 -0.093 1.328 -1.060 1.00 0.00 C ATOM 362 C CYS A 27 0.796 2.456 -1.557 1.00 0.00 C ATOM 363 O CYS A 27 0.806 2.788 -2.746 1.00 0.00 O ATOM 364 CB CYS A 27 0.548 -0.011 -1.387 1.00 0.00 C ATOM 365 SG CYS A 27 -0.384 -1.441 -0.761 1.00 0.00 S ATOM 0 H CYS A 27 -1.583 0.899 -2.476 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.189 1.425 0.021 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.650 -0.100 -2.469 1.00 0.00 H new ATOM 0 HB3 CYS A 27 1.554 -0.034 -0.969 1.00 0.00 H new ATOM 370 N TYR A 28 1.546 3.025 -0.628 1.00 0.00 N ATOM 371 CA TYR A 28 2.466 4.120 -0.914 1.00 0.00 C ATOM 372 C TYR A 28 3.822 3.887 -0.285 1.00 0.00 C ATOM 373 O TYR A 28 3.932 3.295 0.789 1.00 0.00 O ATOM 374 CB TYR A 28 1.913 5.446 -0.418 1.00 0.00 C ATOM 375 CG TYR A 28 1.134 6.199 -1.454 1.00 0.00 C ATOM 376 CD1 TYR A 28 -0.016 5.674 -2.015 1.00 0.00 C ATOM 377 CD2 TYR A 28 1.577 7.434 -1.893 1.00 0.00 C ATOM 378 CE1 TYR A 28 -0.707 6.361 -2.984 1.00 0.00 C ATOM 379 CE2 TYR A 28 0.894 8.130 -2.859 1.00 0.00 C ATOM 380 CZ TYR A 28 -0.251 7.592 -3.406 1.00 0.00 C ATOM 381 OH TYR A 28 -0.936 8.283 -4.377 1.00 0.00 O ATOM 0 H TYR A 28 1.536 2.741 0.352 1.00 0.00 H new ATOM 0 HA TYR A 28 2.580 4.157 -1.997 1.00 0.00 H new ATOM 0 HB2 TYR A 28 1.272 5.262 0.444 1.00 0.00 H new ATOM 0 HB3 TYR A 28 2.739 6.068 -0.074 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -0.376 4.710 -1.687 1.00 0.00 H new ATOM 0 HD2 TYR A 28 2.475 7.858 -1.469 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -1.603 5.939 -3.413 1.00 0.00 H new ATOM 0 HE2 TYR A 28 1.252 9.094 -3.189 1.00 0.00 H new ATOM 0 HH TYR A 28 -0.481 9.132 -4.557 1.00 0.00 H new ATOM 391 N ARG A 29 4.852 4.358 -0.964 1.00 0.00 N ATOM 392 CA ARG A 29 6.213 4.207 -0.501 1.00 0.00 C ATOM 393 C ARG A 29 7.069 5.344 -1.007 1.00 0.00 C ATOM 394 O ARG A 29 6.885 5.818 -2.115 1.00 0.00 O ATOM 395 CB ARG A 29 6.764 2.890 -0.995 1.00 0.00 C ATOM 396 CG ARG A 29 8.149 2.540 -0.473 1.00 0.00 C ATOM 397 CD ARG A 29 8.628 1.207 -1.032 1.00 0.00 C ATOM 398 NE ARG A 29 10.072 1.018 -0.867 1.00 0.00 N ATOM 399 CZ ARG A 29 10.686 0.808 0.302 1.00 0.00 C ATOM 400 NH1 ARG A 29 9.983 0.680 1.421 1.00 0.00 N ATOM 401 NH2 ARG A 29 12.011 0.698 0.343 1.00 0.00 N ATOM 0 H ARG A 29 4.765 4.855 -1.851 1.00 0.00 H new ATOM 0 HA ARG A 29 6.224 4.223 0.589 1.00 0.00 H new ATOM 0 HB2 ARG A 29 6.074 2.095 -0.713 1.00 0.00 H new ATOM 0 HB3 ARG A 29 6.797 2.912 -2.084 1.00 0.00 H new ATOM 0 HG2 ARG A 29 8.853 3.326 -0.747 1.00 0.00 H new ATOM 0 HG3 ARG A 29 8.129 2.495 0.616 1.00 0.00 H new ATOM 0 HD2 ARG A 29 8.099 0.396 -0.532 1.00 0.00 H new ATOM 0 HD3 ARG A 29 8.375 1.148 -2.091 1.00 0.00 H new ATOM 0 HE ARG A 29 10.651 1.049 -1.706 1.00 0.00 H new ATOM 0 HH11 ARG A 29 8.965 0.742 1.394 1.00 0.00 H new ATOM 0 HH12 ARG A 29 10.461 0.520 2.308 1.00 0.00 H new ATOM 0 HH21 ARG A 29 12.556 0.774 -0.516 1.00 0.00 H new ATOM 0 HH22 ARG A 29 12.482 0.538 1.233 1.00 0.00 H new ATOM 415 N ASN A 30 7.998 5.755 -0.177 1.00 0.00 N ATOM 416 CA ASN A 30 8.929 6.848 -0.495 1.00 0.00 C ATOM 417 C ASN A 30 8.208 8.058 -1.085 1.00 0.00 C ATOM 418 O ASN A 30 8.687 8.693 -2.022 1.00 0.00 O ATOM 419 CB ASN A 30 10.037 6.375 -1.444 1.00 0.00 C ATOM 420 CG ASN A 30 11.092 5.538 -0.745 1.00 0.00 C ATOM 421 OD1 ASN A 30 10.798 4.490 -0.172 1.00 0.00 O ATOM 422 ND2 ASN A 30 12.334 5.997 -0.790 1.00 0.00 N ATOM 0 H ASN A 30 8.142 5.348 0.747 1.00 0.00 H new ATOM 0 HA ASN A 30 9.385 7.157 0.445 1.00 0.00 H new ATOM 0 HB2 ASN A 30 9.593 5.792 -2.251 1.00 0.00 H new ATOM 0 HB3 ASN A 30 10.512 7.243 -1.901 1.00 0.00 H new ATOM 0 HD21 ASN A 30 13.087 5.477 -0.339 1.00 0.00 H new ATOM 0 HD22 ASN A 30 12.538 6.871 -1.275 1.00 0.00 H new TER 429 ASN A 30