USER MOD reduce.3.24.130724 H: found=0, std=0, add=325, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 325 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 34 ASN :FLIP amide:sc= -0.461 F(o=-2.4,f=0.31) USER MOD Set 1.2: A 37 GLN : amide:sc= 0.767 K(o=0.31,f=-1.7) USER MOD Set 2.1: A 21 THR OG1 : rot -40:sc= 0.163! USER MOD Set 2.2: A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 PHE N :NH3+ -109:sc= -1.95! (180deg=-3.07!) USER MOD Single : A 3 GLN :FLIP amide:sc= 0 F(o=-1.4!,f=0) USER MOD Single : A 4 HIS : no HD1:sc= -0.45 X(o=-0.45,f=-0.7) USER MOD Single : A 11 SER OG : rot -21:sc= 0.582 USER MOD Single : A 13 ASN :FLIP amide:sc= -0.224 F(o=-3!,f=-0.22) USER MOD Single : A 18 HIS : no HD1:sc= -0.269 X(o=-0.27,f=-0.052) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ -159:sc= 0 (180deg=-0.347) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 3.950 21.456 3.562 1.00 0.00 N ATOM 2 CA PHE A 1 5.199 20.956 2.928 1.00 0.00 C ATOM 3 C PHE A 1 5.624 19.617 3.525 1.00 0.00 C ATOM 4 O PHE A 1 6.809 19.381 3.763 1.00 0.00 O ATOM 5 CB PHE A 1 6.301 21.998 3.135 1.00 0.00 C ATOM 6 CG PHE A 1 5.919 23.376 2.676 1.00 0.00 C ATOM 7 CD1 PHE A 1 4.599 23.684 2.385 1.00 0.00 C ATOM 8 CD2 PHE A 1 6.880 24.363 2.533 1.00 0.00 C ATOM 9 CE1 PHE A 1 4.246 24.950 1.962 1.00 0.00 C ATOM 10 CE2 PHE A 1 6.532 25.632 2.109 1.00 0.00 C ATOM 11 CZ PHE A 1 5.213 25.926 1.824 1.00 0.00 C ATOM 0 H1 PHE A 1 3.165 21.387 2.884 1.00 0.00 H new ATOM 0 H2 PHE A 1 3.734 20.883 4.402 1.00 0.00 H new ATOM 0 H3 PHE A 1 4.077 22.449 3.844 1.00 0.00 H new ATOM 0 HA PHE A 1 5.022 20.800 1.864 1.00 0.00 H new ATOM 0 HB2 PHE A 1 6.560 22.035 4.193 1.00 0.00 H new ATOM 0 HB3 PHE A 1 7.195 21.680 2.599 1.00 0.00 H new ATOM 0 HD1 PHE A 1 3.838 22.925 2.490 1.00 0.00 H new ATOM 0 HD2 PHE A 1 7.913 24.139 2.755 1.00 0.00 H new ATOM 0 HE1 PHE A 1 3.214 25.177 1.739 1.00 0.00 H new ATOM 0 HE2 PHE A 1 7.291 26.393 2.001 1.00 0.00 H new ATOM 0 HZ PHE A 1 4.939 26.917 1.494 1.00 0.00 H new ATOM 23 N VAL A 2 4.650 18.745 3.764 1.00 0.00 N ATOM 24 CA VAL A 2 4.925 17.432 4.333 1.00 0.00 C ATOM 25 C VAL A 2 3.929 16.394 3.828 1.00 0.00 C ATOM 26 O VAL A 2 2.942 16.731 3.176 1.00 0.00 O ATOM 27 CB VAL A 2 4.877 17.464 5.872 1.00 0.00 C ATOM 28 CG1 VAL A 2 4.994 16.059 6.442 1.00 0.00 C ATOM 29 CG2 VAL A 2 5.976 18.364 6.421 1.00 0.00 C ATOM 0 H VAL A 2 3.664 18.924 3.572 1.00 0.00 H new ATOM 0 HA VAL A 2 5.930 17.155 4.014 1.00 0.00 H new ATOM 0 HB VAL A 2 3.915 17.874 6.178 1.00 0.00 H new ATOM 0 HG11 VAL A 2 4.958 16.104 7.530 1.00 0.00 H new ATOM 0 HG12 VAL A 2 4.169 15.448 6.076 1.00 0.00 H new ATOM 0 HG13 VAL A 2 5.939 15.617 6.128 1.00 0.00 H new ATOM 0 HG21 VAL A 2 5.927 18.375 7.510 1.00 0.00 H new ATOM 0 HG22 VAL A 2 6.948 17.985 6.105 1.00 0.00 H new ATOM 0 HG23 VAL A 2 5.840 19.377 6.042 1.00 0.00 H new ATOM 39 N GLN A 3 4.195 15.128 4.137 1.00 0.00 N ATOM 40 CA GLN A 3 3.322 14.039 3.715 1.00 0.00 C ATOM 41 C GLN A 3 3.121 14.056 2.203 1.00 0.00 C ATOM 42 O GLN A 3 2.297 14.809 1.685 1.00 0.00 O ATOM 43 CB GLN A 3 1.969 14.139 4.421 1.00 0.00 C ATOM 44 CG GLN A 3 1.295 12.795 4.640 1.00 0.00 C ATOM 45 CD GLN A 3 -0.041 12.918 5.345 1.00 0.00 C ATOM 46 OE1 GLN A 3 -0.596 14.125 5.356 1.00 0.00 O flip ATOM 47 NE2 GLN A 3 -0.569 11.940 5.875 1.00 0.00 N flip ATOM 0 H GLN A 3 5.008 14.832 4.678 1.00 0.00 H new ATOM 0 HA GLN A 3 3.799 13.098 3.989 1.00 0.00 H new ATOM 0 HB2 GLN A 3 2.107 14.628 5.385 1.00 0.00 H new ATOM 0 HB3 GLN A 3 1.308 14.776 3.833 1.00 0.00 H new ATOM 0 HG2 GLN A 3 1.149 12.305 3.677 1.00 0.00 H new ATOM 0 HG3 GLN A 3 1.953 12.155 5.227 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -0.107 11.031 5.843 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -1.468 12.039 6.346 1.00 0.00 H new ATOM 56 N HIS A 4 3.880 13.221 1.502 1.00 0.00 N ATOM 57 CA HIS A 4 3.784 13.141 0.049 1.00 0.00 C ATOM 58 C HIS A 4 3.425 11.727 -0.396 1.00 0.00 C ATOM 59 O HIS A 4 4.228 11.042 -1.029 1.00 0.00 O ATOM 60 CB HIS A 4 5.104 13.570 -0.595 1.00 0.00 C ATOM 61 CG HIS A 4 4.924 14.417 -1.816 1.00 0.00 C ATOM 62 ND1 HIS A 4 3.764 15.110 -2.087 1.00 0.00 N ATOM 63 CD2 HIS A 4 5.768 14.683 -2.842 1.00 0.00 C ATOM 64 CE1 HIS A 4 3.901 15.765 -3.227 1.00 0.00 C ATOM 65 NE2 HIS A 4 5.107 15.523 -3.704 1.00 0.00 N ATOM 0 H HIS A 4 4.567 12.591 1.915 1.00 0.00 H new ATOM 0 HA HIS A 4 2.993 13.817 -0.275 1.00 0.00 H new ATOM 0 HB2 HIS A 4 5.694 14.122 0.137 1.00 0.00 H new ATOM 0 HB3 HIS A 4 5.676 12.681 -0.860 1.00 0.00 H new ATOM 0 HD2 HIS A 4 6.773 14.305 -2.960 1.00 0.00 H new ATOM 0 HE1 HIS A 4 3.153 16.392 -3.689 1.00 0.00 H new ATOM 0 HE2 HIS A 4 5.487 15.899 -4.573 1.00 0.00 H new ATOM 74 N ARG A 5 2.213 11.299 -0.060 1.00 0.00 N ATOM 75 CA ARG A 5 1.745 9.967 -0.427 1.00 0.00 C ATOM 76 C ARG A 5 0.275 10.002 -0.831 1.00 0.00 C ATOM 77 O ARG A 5 -0.558 10.581 -0.135 1.00 0.00 O ATOM 78 CB ARG A 5 1.945 8.996 0.739 1.00 0.00 C ATOM 79 CG ARG A 5 3.393 8.864 1.181 1.00 0.00 C ATOM 80 CD ARG A 5 3.494 8.439 2.637 1.00 0.00 C ATOM 81 NE ARG A 5 4.786 8.790 3.222 1.00 0.00 N ATOM 82 CZ ARG A 5 5.783 7.926 3.376 1.00 0.00 C ATOM 83 NH1 ARG A 5 5.635 6.665 2.993 1.00 0.00 N ATOM 84 NH2 ARG A 5 6.929 8.320 3.915 1.00 0.00 N ATOM 0 H ARG A 5 1.537 11.854 0.465 1.00 0.00 H new ATOM 0 HA ARG A 5 2.329 9.623 -1.280 1.00 0.00 H new ATOM 0 HB2 ARG A 5 1.345 9.330 1.585 1.00 0.00 H new ATOM 0 HB3 ARG A 5 1.571 8.014 0.451 1.00 0.00 H new ATOM 0 HG2 ARG A 5 3.902 8.134 0.552 1.00 0.00 H new ATOM 0 HG3 ARG A 5 3.905 9.816 1.042 1.00 0.00 H new ATOM 0 HD2 ARG A 5 2.696 8.913 3.209 1.00 0.00 H new ATOM 0 HD3 ARG A 5 3.343 7.362 2.711 1.00 0.00 H new ATOM 0 HE ARG A 5 4.930 9.752 3.529 1.00 0.00 H new ATOM 0 HH11 ARG A 5 4.755 6.358 2.580 1.00 0.00 H new ATOM 0 HH12 ARG A 5 6.401 6.003 3.112 1.00 0.00 H new ATOM 0 HH21 ARG A 5 7.046 9.289 4.212 1.00 0.00 H new ATOM 0 HH22 ARG A 5 7.693 7.654 4.032 1.00 0.00 H new ATOM 98 N PRO A 6 -0.060 9.376 -1.969 1.00 0.00 N ATOM 99 CA PRO A 6 -1.433 9.330 -2.475 1.00 0.00 C ATOM 100 C PRO A 6 -2.443 9.004 -1.381 1.00 0.00 C ATOM 101 O PRO A 6 -2.891 9.889 -0.651 1.00 0.00 O ATOM 102 CB PRO A 6 -1.381 8.210 -3.512 1.00 0.00 C ATOM 103 CG PRO A 6 0.021 8.230 -4.014 1.00 0.00 C ATOM 104 CD PRO A 6 0.880 8.661 -2.852 1.00 0.00 C ATOM 0 HA PRO A 6 -1.757 10.290 -2.878 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -1.630 7.246 -3.068 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -2.094 8.383 -4.318 1.00 0.00 H new ATOM 0 HG2 PRO A 6 0.319 7.245 -4.374 1.00 0.00 H new ATOM 0 HG3 PRO A 6 0.125 8.920 -4.851 1.00 0.00 H new ATOM 0 HD2 PRO A 6 1.331 7.806 -2.348 1.00 0.00 H new ATOM 0 HD3 PRO A 6 1.696 9.307 -3.175 1.00 0.00 H new ATOM 112 N ARG A 7 -2.798 7.728 -1.271 1.00 0.00 N ATOM 113 CA ARG A 7 -3.756 7.286 -0.265 1.00 0.00 C ATOM 114 C ARG A 7 -3.203 6.106 0.529 1.00 0.00 C ATOM 115 O ARG A 7 -2.583 5.205 -0.033 1.00 0.00 O ATOM 116 CB ARG A 7 -5.079 6.897 -0.927 1.00 0.00 C ATOM 117 CG ARG A 7 -5.149 7.253 -2.401 1.00 0.00 C ATOM 118 CD ARG A 7 -5.346 6.018 -3.264 1.00 0.00 C ATOM 119 NE ARG A 7 -6.685 5.457 -3.117 1.00 0.00 N ATOM 120 CZ ARG A 7 -7.581 5.424 -4.098 1.00 0.00 C ATOM 121 NH1 ARG A 7 -7.280 5.918 -5.291 1.00 0.00 N ATOM 122 NH2 ARG A 7 -8.779 4.899 -3.886 1.00 0.00 N ATOM 0 H ARG A 7 -2.437 6.982 -1.866 1.00 0.00 H new ATOM 0 HA ARG A 7 -3.933 8.113 0.423 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -5.231 5.824 -0.814 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -5.897 7.392 -0.403 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -5.970 7.950 -2.569 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -4.232 7.763 -2.697 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -5.173 6.275 -4.309 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -4.606 5.265 -2.994 1.00 0.00 H new ATOM 0 HE ARG A 7 -6.948 5.069 -2.211 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -6.359 6.324 -5.457 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -7.969 5.892 -6.043 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -9.015 4.520 -2.969 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -9.466 4.874 -4.640 1.00 0.00 H new ATOM 136 N ASP A 8 -3.429 6.124 1.838 1.00 0.00 N ATOM 137 CA ASP A 8 -2.956 5.068 2.712 1.00 0.00 C ATOM 138 C ASP A 8 -3.745 3.781 2.492 1.00 0.00 C ATOM 139 O ASP A 8 -4.911 3.816 2.099 1.00 0.00 O ATOM 140 CB ASP A 8 -3.079 5.521 4.162 1.00 0.00 C ATOM 141 CG ASP A 8 -3.716 6.891 4.286 1.00 0.00 C ATOM 142 OD1 ASP A 8 -3.028 7.893 4.003 1.00 0.00 O ATOM 143 OD2 ASP A 8 -4.904 6.961 4.668 1.00 0.00 O ATOM 0 H ASP A 8 -3.941 6.866 2.315 1.00 0.00 H new ATOM 0 HA ASP A 8 -1.911 4.862 2.481 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -3.673 4.795 4.718 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -2.090 5.540 4.619 1.00 0.00 H new ATOM 148 N CYS A 9 -3.101 2.649 2.747 1.00 0.00 N ATOM 149 CA CYS A 9 -3.742 1.352 2.575 1.00 0.00 C ATOM 150 C CYS A 9 -4.884 1.172 3.567 1.00 0.00 C ATOM 151 O CYS A 9 -5.985 0.773 3.193 1.00 0.00 O ATOM 152 CB CYS A 9 -2.723 0.225 2.747 1.00 0.00 C ATOM 153 SG CYS A 9 -3.376 -1.428 2.352 1.00 0.00 S ATOM 0 H CYS A 9 -2.136 2.603 3.073 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.151 1.312 1.565 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.862 0.427 2.109 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.365 0.227 3.776 1.00 0.00 H new ATOM 158 N GLU A 10 -4.618 1.464 4.833 1.00 0.00 N ATOM 159 CA GLU A 10 -5.628 1.329 5.871 1.00 0.00 C ATOM 160 C GLU A 10 -6.831 2.223 5.585 1.00 0.00 C ATOM 161 O GLU A 10 -7.965 1.878 5.916 1.00 0.00 O ATOM 162 CB GLU A 10 -5.027 1.674 7.233 1.00 0.00 C ATOM 163 CG GLU A 10 -5.191 0.573 8.268 1.00 0.00 C ATOM 164 CD GLU A 10 -6.585 0.535 8.863 1.00 0.00 C ATOM 165 OE1 GLU A 10 -7.267 1.582 8.845 1.00 0.00 O ATOM 166 OE2 GLU A 10 -6.996 -0.542 9.345 1.00 0.00 O ATOM 0 H GLU A 10 -3.712 1.795 5.165 1.00 0.00 H new ATOM 0 HA GLU A 10 -5.970 0.294 5.882 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -3.966 1.889 7.108 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -5.495 2.585 7.607 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -4.970 -0.390 7.807 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -4.463 0.718 9.066 1.00 0.00 H new ATOM 173 N SER A 11 -6.575 3.369 4.962 1.00 0.00 N ATOM 174 CA SER A 11 -7.637 4.311 4.628 1.00 0.00 C ATOM 175 C SER A 11 -8.548 3.742 3.547 1.00 0.00 C ATOM 176 O SER A 11 -9.699 4.155 3.408 1.00 0.00 O ATOM 177 CB SER A 11 -7.041 5.641 4.160 1.00 0.00 C ATOM 178 OG SER A 11 -6.286 5.472 2.973 1.00 0.00 O ATOM 0 H SER A 11 -5.642 3.667 4.678 1.00 0.00 H new ATOM 0 HA SER A 11 -8.231 4.483 5.526 1.00 0.00 H new ATOM 0 HB2 SER A 11 -7.841 6.361 3.986 1.00 0.00 H new ATOM 0 HB3 SER A 11 -6.405 6.054 4.943 1.00 0.00 H new ATOM 0 HG SER A 11 -6.018 4.533 2.887 1.00 0.00 H new ATOM 184 N ILE A 12 -8.024 2.790 2.783 1.00 0.00 N ATOM 185 CA ILE A 12 -8.783 2.162 1.715 1.00 0.00 C ATOM 186 C ILE A 12 -9.338 0.815 2.161 1.00 0.00 C ATOM 187 O ILE A 12 -10.036 0.134 1.410 1.00 0.00 O ATOM 188 CB ILE A 12 -7.908 1.949 0.474 1.00 0.00 C ATOM 189 CG1 ILE A 12 -6.590 1.278 0.859 1.00 0.00 C ATOM 190 CG2 ILE A 12 -7.650 3.273 -0.230 1.00 0.00 C ATOM 191 CD1 ILE A 12 -6.001 0.429 -0.246 1.00 0.00 C ATOM 0 H ILE A 12 -7.073 2.437 2.886 1.00 0.00 H new ATOM 0 HA ILE A 12 -9.608 2.831 1.468 1.00 0.00 H new ATOM 0 HB ILE A 12 -8.439 1.293 -0.215 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -5.869 2.046 1.140 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -6.752 0.655 1.739 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -7.027 3.103 -1.108 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -8.599 3.713 -0.537 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -7.139 3.953 0.451 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -5.067 -0.017 0.096 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -6.704 -0.361 -0.512 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -5.807 1.052 -1.119 1.00 0.00 H new ATOM 203 N ASN A 13 -9.015 0.443 3.389 1.00 0.00 N ATOM 204 CA ASN A 13 -9.467 -0.820 3.961 1.00 0.00 C ATOM 205 C ASN A 13 -8.592 -1.980 3.495 1.00 0.00 C ATOM 206 O ASN A 13 -9.093 -3.042 3.128 1.00 0.00 O ATOM 207 CB ASN A 13 -10.925 -1.082 3.583 1.00 0.00 C ATOM 208 CG ASN A 13 -11.645 -1.927 4.616 1.00 0.00 C ATOM 209 OD1 ASN A 13 -11.063 -2.031 5.805 1.00 0.00 O flip ATOM 210 ND2 ASN A 13 -12.713 -2.479 4.348 1.00 0.00 N flip ATOM 0 H ASN A 13 -8.436 1.002 4.016 1.00 0.00 H new ATOM 0 HA ASN A 13 -9.386 -0.745 5.045 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -11.445 -0.131 3.469 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -10.963 -1.584 2.616 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -13.124 -2.372 3.421 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -13.186 -3.044 5.053 1.00 0.00 H new ATOM 217 N GLY A 14 -7.280 -1.768 3.520 1.00 0.00 N ATOM 218 CA GLY A 14 -6.350 -2.803 3.109 1.00 0.00 C ATOM 219 C GLY A 14 -5.376 -3.168 4.211 1.00 0.00 C ATOM 220 O GLY A 14 -5.601 -2.844 5.378 1.00 0.00 O ATOM 0 H GLY A 14 -6.844 -0.896 3.818 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -6.907 -3.691 2.810 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.796 -2.464 2.234 1.00 0.00 H new ATOM 224 N VAL A 15 -4.292 -3.846 3.848 1.00 0.00 N ATOM 225 CA VAL A 15 -3.285 -4.252 4.822 1.00 0.00 C ATOM 226 C VAL A 15 -1.898 -3.768 4.419 1.00 0.00 C ATOM 227 O VAL A 15 -1.662 -3.430 3.261 1.00 0.00 O ATOM 228 CB VAL A 15 -3.253 -5.782 4.993 1.00 0.00 C ATOM 229 CG1 VAL A 15 -2.849 -6.458 3.692 1.00 0.00 C ATOM 230 CG2 VAL A 15 -2.313 -6.175 6.122 1.00 0.00 C ATOM 0 H VAL A 15 -4.089 -4.125 2.888 1.00 0.00 H new ATOM 0 HA VAL A 15 -3.563 -3.793 5.771 1.00 0.00 H new ATOM 0 HB VAL A 15 -4.256 -6.120 5.254 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -2.832 -7.539 3.833 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -3.567 -6.205 2.912 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -1.857 -6.115 3.397 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -2.304 -7.260 6.227 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -1.306 -5.824 5.896 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -2.654 -5.723 7.053 1.00 0.00 H new ATOM 240 N CYS A 16 -0.984 -3.733 5.382 1.00 0.00 N ATOM 241 CA CYS A 16 0.376 -3.289 5.116 1.00 0.00 C ATOM 242 C CYS A 16 1.386 -4.375 5.466 1.00 0.00 C ATOM 243 O CYS A 16 1.696 -4.596 6.638 1.00 0.00 O ATOM 244 CB CYS A 16 0.688 -2.012 5.898 1.00 0.00 C ATOM 245 SG CYS A 16 0.755 -0.515 4.867 1.00 0.00 S ATOM 0 H CYS A 16 -1.160 -4.006 6.349 1.00 0.00 H new ATOM 0 HA CYS A 16 0.454 -3.078 4.050 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.069 -1.876 6.670 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.644 -2.134 6.407 1.00 0.00 H new ATOM 250 N ARG A 17 1.899 -5.049 4.441 1.00 0.00 N ATOM 251 CA ARG A 17 2.877 -6.112 4.635 1.00 0.00 C ATOM 252 C ARG A 17 4.242 -5.694 4.098 1.00 0.00 C ATOM 253 O ARG A 17 4.567 -4.507 4.062 1.00 0.00 O ATOM 254 CB ARG A 17 2.413 -7.394 3.942 1.00 0.00 C ATOM 255 CG ARG A 17 3.166 -8.636 4.389 1.00 0.00 C ATOM 256 CD ARG A 17 2.671 -9.135 5.736 1.00 0.00 C ATOM 257 NE ARG A 17 1.214 -9.210 5.791 1.00 0.00 N ATOM 258 CZ ARG A 17 0.540 -10.350 5.903 1.00 0.00 C ATOM 259 NH1 ARG A 17 1.192 -11.503 5.971 1.00 0.00 N ATOM 260 NH2 ARG A 17 -0.785 -10.337 5.947 1.00 0.00 N ATOM 0 H ARG A 17 1.652 -4.877 3.466 1.00 0.00 H new ATOM 0 HA ARG A 17 2.968 -6.300 5.705 1.00 0.00 H new ATOM 0 HB2 ARG A 17 1.349 -7.536 4.134 1.00 0.00 H new ATOM 0 HB3 ARG A 17 2.530 -7.277 2.865 1.00 0.00 H new ATOM 0 HG2 ARG A 17 3.048 -9.422 3.643 1.00 0.00 H new ATOM 0 HG3 ARG A 17 4.231 -8.414 4.452 1.00 0.00 H new ATOM 0 HD2 ARG A 17 3.092 -10.121 5.934 1.00 0.00 H new ATOM 0 HD3 ARG A 17 3.030 -8.471 6.522 1.00 0.00 H new ATOM 0 HE ARG A 17 0.684 -8.340 5.741 1.00 0.00 H new ATOM 0 HH11 ARG A 17 2.211 -11.515 5.937 1.00 0.00 H new ATOM 0 HH12 ARG A 17 0.674 -12.377 6.057 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -1.288 -9.451 5.895 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -1.301 -11.213 6.033 1.00 0.00 H new ATOM 274 N HIS A 18 5.035 -6.674 3.679 1.00 0.00 N ATOM 275 CA HIS A 18 6.362 -6.404 3.141 1.00 0.00 C ATOM 276 C HIS A 18 6.304 -6.197 1.633 1.00 0.00 C ATOM 277 O HIS A 18 5.626 -6.936 0.920 1.00 0.00 O ATOM 278 CB HIS A 18 7.314 -7.556 3.470 1.00 0.00 C ATOM 279 CG HIS A 18 8.553 -7.123 4.188 1.00 0.00 C ATOM 280 ND1 HIS A 18 9.789 -7.699 3.973 1.00 0.00 N ATOM 281 CD2 HIS A 18 8.748 -6.163 5.124 1.00 0.00 C ATOM 282 CE1 HIS A 18 10.686 -7.113 4.744 1.00 0.00 C ATOM 283 NE2 HIS A 18 10.080 -6.178 5.452 1.00 0.00 N ATOM 0 H HIS A 18 4.782 -7.662 3.702 1.00 0.00 H new ATOM 0 HA HIS A 18 6.734 -5.490 3.603 1.00 0.00 H new ATOM 0 HB2 HIS A 18 6.787 -8.288 4.082 1.00 0.00 H new ATOM 0 HB3 HIS A 18 7.597 -8.058 2.545 1.00 0.00 H new ATOM 0 HD2 HIS A 18 7.995 -5.508 5.536 1.00 0.00 H new ATOM 0 HE1 HIS A 18 11.737 -7.357 4.788 1.00 0.00 H new ATOM 0 HE2 HIS A 18 10.529 -5.566 6.133 1.00 0.00 H new ATOM 292 N LYS A 19 7.021 -5.188 1.153 1.00 0.00 N ATOM 293 CA LYS A 19 7.054 -4.885 -0.272 1.00 0.00 C ATOM 294 C LYS A 19 7.604 -6.069 -1.058 1.00 0.00 C ATOM 295 O LYS A 19 7.763 -6.002 -2.277 1.00 0.00 O ATOM 296 CB LYS A 19 7.905 -3.640 -0.533 1.00 0.00 C ATOM 297 CG LYS A 19 9.032 -3.452 0.470 1.00 0.00 C ATOM 298 CD LYS A 19 10.368 -3.895 -0.105 1.00 0.00 C ATOM 299 CE LYS A 19 10.872 -2.922 -1.158 1.00 0.00 C ATOM 300 NZ LYS A 19 12.186 -3.341 -1.718 1.00 0.00 N ATOM 0 H LYS A 19 7.587 -4.566 1.730 1.00 0.00 H new ATOM 0 HA LYS A 19 6.034 -4.690 -0.604 1.00 0.00 H new ATOM 0 HB2 LYS A 19 8.329 -3.703 -1.535 1.00 0.00 H new ATOM 0 HB3 LYS A 19 7.262 -2.760 -0.514 1.00 0.00 H new ATOM 0 HG2 LYS A 19 9.090 -2.403 0.762 1.00 0.00 H new ATOM 0 HG3 LYS A 19 8.816 -4.023 1.373 1.00 0.00 H new ATOM 0 HD2 LYS A 19 11.101 -3.976 0.697 1.00 0.00 H new ATOM 0 HD3 LYS A 19 10.265 -4.887 -0.545 1.00 0.00 H new ATOM 0 HE2 LYS A 19 10.141 -2.848 -1.963 1.00 0.00 H new ATOM 0 HE3 LYS A 19 10.965 -1.928 -0.719 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 12.495 -2.651 -2.432 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 12.890 -3.387 -0.954 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 12.092 -4.278 -2.159 1.00 0.00 H new ATOM 314 N ASP A 20 7.888 -7.153 -0.347 1.00 0.00 N ATOM 315 CA ASP A 20 8.414 -8.362 -0.966 1.00 0.00 C ATOM 316 C ASP A 20 7.682 -9.590 -0.442 1.00 0.00 C ATOM 317 O ASP A 20 8.212 -10.701 -0.464 1.00 0.00 O ATOM 318 CB ASP A 20 9.913 -8.489 -0.691 1.00 0.00 C ATOM 319 CG ASP A 20 10.677 -9.019 -1.888 1.00 0.00 C ATOM 320 OD1 ASP A 20 10.228 -8.783 -3.031 1.00 0.00 O ATOM 321 OD2 ASP A 20 11.723 -9.670 -1.685 1.00 0.00 O ATOM 0 H ASP A 20 7.762 -7.219 0.663 1.00 0.00 H new ATOM 0 HA ASP A 20 8.257 -8.295 -2.043 1.00 0.00 H new ATOM 0 HB2 ASP A 20 10.312 -7.514 -0.411 1.00 0.00 H new ATOM 0 HB3 ASP A 20 10.069 -9.153 0.159 1.00 0.00 H new ATOM 326 N THR A 21 6.457 -9.380 0.029 1.00 0.00 N ATOM 327 CA THR A 21 5.645 -10.465 0.560 1.00 0.00 C ATOM 328 C THR A 21 5.801 -11.716 -0.293 1.00 0.00 C ATOM 329 O THR A 21 6.831 -12.389 -0.245 1.00 0.00 O ATOM 330 CB THR A 21 4.174 -10.052 0.618 1.00 0.00 C ATOM 331 OG1 THR A 21 4.052 -8.644 0.720 1.00 0.00 O ATOM 332 CG2 THR A 21 3.426 -10.662 1.784 1.00 0.00 C ATOM 0 H THR A 21 6.006 -8.466 0.053 1.00 0.00 H new ATOM 0 HA THR A 21 5.989 -10.686 1.571 1.00 0.00 H new ATOM 0 HB THR A 21 3.734 -10.421 -0.308 1.00 0.00 H new ATOM 0 HG1 THR A 21 4.743 -8.299 1.323 1.00 0.00 H new ATOM 0 HG21 THR A 21 2.389 -10.328 1.766 1.00 0.00 H new ATOM 0 HG22 THR A 21 3.459 -11.749 1.709 1.00 0.00 H new ATOM 0 HG23 THR A 21 3.891 -10.349 2.719 1.00 0.00 H new ATOM 340 N VAL A 22 4.772 -12.025 -1.073 1.00 0.00 N ATOM 341 CA VAL A 22 4.799 -13.197 -1.931 1.00 0.00 C ATOM 342 C VAL A 22 3.535 -13.302 -2.771 1.00 0.00 C ATOM 343 O VAL A 22 3.579 -13.214 -3.998 1.00 0.00 O ATOM 344 CB VAL A 22 4.975 -14.477 -1.093 1.00 0.00 C ATOM 345 CG1 VAL A 22 3.773 -15.403 -1.227 1.00 0.00 C ATOM 346 CG2 VAL A 22 6.252 -15.193 -1.489 1.00 0.00 C ATOM 0 H VAL A 22 3.912 -11.480 -1.127 1.00 0.00 H new ATOM 0 HA VAL A 22 5.649 -13.089 -2.605 1.00 0.00 H new ATOM 0 HB VAL A 22 5.047 -14.185 -0.045 1.00 0.00 H new ATOM 0 HG11 VAL A 22 3.932 -16.296 -0.622 1.00 0.00 H new ATOM 0 HG12 VAL A 22 2.876 -14.887 -0.884 1.00 0.00 H new ATOM 0 HG13 VAL A 22 3.649 -15.690 -2.271 1.00 0.00 H new ATOM 0 HG21 VAL A 22 6.364 -16.096 -0.889 1.00 0.00 H new ATOM 0 HG22 VAL A 22 6.206 -15.462 -2.544 1.00 0.00 H new ATOM 0 HG23 VAL A 22 7.105 -14.536 -1.319 1.00 0.00 H new ATOM 356 N ASN A 23 2.410 -13.505 -2.101 1.00 0.00 N ATOM 357 CA ASN A 23 1.131 -13.639 -2.776 1.00 0.00 C ATOM 358 C ASN A 23 0.072 -12.762 -2.115 1.00 0.00 C ATOM 359 O ASN A 23 -1.114 -13.087 -2.128 1.00 0.00 O ATOM 360 CB ASN A 23 0.693 -15.101 -2.755 1.00 0.00 C ATOM 361 CG ASN A 23 0.266 -15.598 -4.121 1.00 0.00 C ATOM 362 OD1 ASN A 23 -0.916 -15.573 -4.464 1.00 0.00 O ATOM 363 ND2 ASN A 23 1.234 -16.053 -4.910 1.00 0.00 N ATOM 0 H ASN A 23 2.359 -13.581 -1.085 1.00 0.00 H new ATOM 0 HA ASN A 23 1.245 -13.310 -3.809 1.00 0.00 H new ATOM 0 HB2 ASN A 23 1.513 -15.718 -2.388 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -0.133 -15.219 -2.054 1.00 0.00 H new ATOM 0 HD21 ASN A 23 1.011 -16.401 -5.843 1.00 0.00 H new ATOM 0 HD22 ASN A 23 2.200 -16.054 -4.583 1.00 0.00 H new ATOM 370 N CYS A 24 0.513 -11.649 -1.537 1.00 0.00 N ATOM 371 CA CYS A 24 -0.394 -10.723 -0.868 1.00 0.00 C ATOM 372 C CYS A 24 -0.708 -9.528 -1.763 1.00 0.00 C ATOM 373 O CYS A 24 -0.286 -8.405 -1.484 1.00 0.00 O ATOM 374 CB CYS A 24 0.217 -10.243 0.450 1.00 0.00 C ATOM 375 SG CYS A 24 -1.011 -9.736 1.698 1.00 0.00 S ATOM 0 H CYS A 24 1.493 -11.367 -1.518 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.325 -11.250 -0.658 1.00 0.00 H new ATOM 0 HB2 CYS A 24 0.833 -11.041 0.865 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.880 -9.402 0.246 1.00 0.00 H new ATOM 380 N ARG A 25 -1.452 -9.776 -2.836 1.00 0.00 N ATOM 381 CA ARG A 25 -1.823 -8.717 -3.768 1.00 0.00 C ATOM 382 C ARG A 25 -1.568 -7.344 -3.155 1.00 0.00 C ATOM 383 O ARG A 25 -1.971 -7.075 -2.024 1.00 0.00 O ATOM 384 CB ARG A 25 -3.296 -8.848 -4.162 1.00 0.00 C ATOM 385 CG ARG A 25 -4.115 -9.676 -3.186 1.00 0.00 C ATOM 386 CD ARG A 25 -4.418 -11.057 -3.746 1.00 0.00 C ATOM 387 NE ARG A 25 -5.404 -11.770 -2.939 1.00 0.00 N ATOM 388 CZ ARG A 25 -5.428 -13.092 -2.805 1.00 0.00 C ATOM 389 NH1 ARG A 25 -4.522 -13.840 -3.421 1.00 0.00 N ATOM 390 NH2 ARG A 25 -6.356 -13.667 -2.052 1.00 0.00 N ATOM 0 H ARG A 25 -1.809 -10.699 -3.082 1.00 0.00 H new ATOM 0 HA ARG A 25 -1.206 -8.818 -4.661 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -3.733 -7.852 -4.237 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -3.360 -9.300 -5.152 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -3.572 -9.774 -2.246 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -5.049 -9.160 -2.963 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -4.786 -10.961 -4.767 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -3.498 -11.639 -3.792 1.00 0.00 H new ATOM 0 HE ARG A 25 -6.114 -11.223 -2.451 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -3.805 -13.401 -3.999 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -4.542 -14.854 -3.317 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -7.052 -13.094 -1.575 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -6.373 -14.682 -1.950 1.00 0.00 H new ATOM 404 N GLU A 26 -0.893 -6.478 -3.906 1.00 0.00 N ATOM 405 CA GLU A 26 -0.583 -5.134 -3.430 1.00 0.00 C ATOM 406 C GLU A 26 -1.554 -4.109 -4.010 1.00 0.00 C ATOM 407 O GLU A 26 -1.994 -4.230 -5.153 1.00 0.00 O ATOM 408 CB GLU A 26 0.854 -4.760 -3.797 1.00 0.00 C ATOM 409 CG GLU A 26 0.989 -3.362 -4.378 1.00 0.00 C ATOM 410 CD GLU A 26 2.088 -3.267 -5.419 1.00 0.00 C ATOM 411 OE1 GLU A 26 2.326 -4.270 -6.124 1.00 0.00 O ATOM 412 OE2 GLU A 26 2.708 -2.189 -5.531 1.00 0.00 O ATOM 0 H GLU A 26 -0.551 -6.683 -4.845 1.00 0.00 H new ATOM 0 HA GLU A 26 -0.687 -5.128 -2.345 1.00 0.00 H new ATOM 0 HB2 GLU A 26 1.479 -4.837 -2.907 1.00 0.00 H new ATOM 0 HB3 GLU A 26 1.236 -5.483 -4.518 1.00 0.00 H new ATOM 0 HG2 GLU A 26 0.041 -3.066 -4.828 1.00 0.00 H new ATOM 0 HG3 GLU A 26 1.194 -2.656 -3.573 1.00 0.00 H new ATOM 419 N ILE A 27 -1.886 -3.099 -3.210 1.00 0.00 N ATOM 420 CA ILE A 27 -2.804 -2.051 -3.638 1.00 0.00 C ATOM 421 C ILE A 27 -2.053 -0.778 -4.011 1.00 0.00 C ATOM 422 O ILE A 27 -1.874 0.114 -3.182 1.00 0.00 O ATOM 423 CB ILE A 27 -3.831 -1.718 -2.537 1.00 0.00 C ATOM 424 CG1 ILE A 27 -5.032 -2.661 -2.622 1.00 0.00 C ATOM 425 CG2 ILE A 27 -4.281 -0.269 -2.653 1.00 0.00 C ATOM 426 CD1 ILE A 27 -5.826 -2.743 -1.335 1.00 0.00 C ATOM 0 H ILE A 27 -1.531 -2.985 -2.260 1.00 0.00 H new ATOM 0 HA ILE A 27 -3.328 -2.432 -4.514 1.00 0.00 H new ATOM 0 HB ILE A 27 -3.355 -1.855 -1.566 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -5.690 -2.328 -3.425 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -4.683 -3.659 -2.889 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -5.006 -0.049 -1.869 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -3.419 0.389 -2.545 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -4.741 -0.108 -3.628 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -6.663 -3.429 -1.467 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -5.183 -3.105 -0.533 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -6.205 -1.754 -1.078 1.00 0.00 H new ATOM 438 N PHE A 28 -1.620 -0.698 -5.264 1.00 0.00 N ATOM 439 CA PHE A 28 -0.892 0.469 -5.750 1.00 0.00 C ATOM 440 C PHE A 28 -1.513 1.756 -5.220 1.00 0.00 C ATOM 441 O PHE A 28 -0.963 2.411 -4.334 1.00 0.00 O ATOM 442 CB PHE A 28 -0.900 0.494 -7.279 1.00 0.00 C ATOM 443 CG PHE A 28 -1.131 -0.854 -7.900 1.00 0.00 C ATOM 444 CD1 PHE A 28 -0.302 -1.923 -7.599 1.00 0.00 C ATOM 445 CD2 PHE A 28 -2.179 -1.052 -8.784 1.00 0.00 C ATOM 446 CE1 PHE A 28 -0.514 -3.164 -8.170 1.00 0.00 C ATOM 447 CE2 PHE A 28 -2.397 -2.290 -9.357 1.00 0.00 C ATOM 448 CZ PHE A 28 -1.564 -3.348 -9.049 1.00 0.00 C ATOM 0 H PHE A 28 -1.760 -1.428 -5.963 1.00 0.00 H new ATOM 0 HA PHE A 28 0.135 0.401 -5.391 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -1.676 1.179 -7.619 1.00 0.00 H new ATOM 0 HB3 PHE A 28 0.052 0.890 -7.633 1.00 0.00 H new ATOM 0 HD1 PHE A 28 0.519 -1.785 -6.911 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -2.834 -0.228 -9.028 1.00 0.00 H new ATOM 0 HE1 PHE A 28 0.140 -3.989 -7.929 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -3.218 -2.430 -10.045 1.00 0.00 H new ATOM 0 HZ PHE A 28 -1.733 -4.317 -9.494 1.00 0.00 H new ATOM 458 N LEU A 29 -2.663 2.106 -5.779 1.00 0.00 N ATOM 459 CA LEU A 29 -3.384 3.311 -5.389 1.00 0.00 C ATOM 460 C LEU A 29 -3.074 3.721 -3.953 1.00 0.00 C ATOM 461 O LEU A 29 -2.860 4.899 -3.669 1.00 0.00 O ATOM 462 CB LEU A 29 -4.885 3.083 -5.553 1.00 0.00 C ATOM 463 CG LEU A 29 -5.360 2.976 -7.001 1.00 0.00 C ATOM 464 CD1 LEU A 29 -6.075 1.654 -7.232 1.00 0.00 C ATOM 465 CD2 LEU A 29 -6.268 4.146 -7.351 1.00 0.00 C ATOM 0 H LEU A 29 -3.121 1.566 -6.513 1.00 0.00 H new ATOM 0 HA LEU A 29 -3.057 4.123 -6.039 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -5.160 2.169 -5.026 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -5.418 3.902 -5.070 1.00 0.00 H new ATOM 0 HG LEU A 29 -4.488 3.011 -7.654 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -6.406 1.596 -8.269 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -5.393 0.830 -7.022 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -6.939 1.587 -6.571 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -6.597 4.054 -8.386 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -7.136 4.142 -6.692 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -5.722 5.081 -7.226 1.00 0.00 H new ATOM 477 N ALA A 30 -3.062 2.748 -3.051 1.00 0.00 N ATOM 478 CA ALA A 30 -2.790 3.019 -1.642 1.00 0.00 C ATOM 479 C ALA A 30 -1.338 2.714 -1.283 1.00 0.00 C ATOM 480 O ALA A 30 -0.688 1.888 -1.923 1.00 0.00 O ATOM 481 CB ALA A 30 -3.732 2.213 -0.761 1.00 0.00 C ATOM 0 H ALA A 30 -3.237 1.767 -3.267 1.00 0.00 H new ATOM 0 HA ALA A 30 -2.959 4.082 -1.467 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -3.519 2.424 0.287 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -4.763 2.487 -0.984 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -3.590 1.150 -0.954 1.00 0.00 H new ATOM 487 N ASP A 31 -0.841 3.392 -0.252 1.00 0.00 N ATOM 488 CA ASP A 31 0.532 3.205 0.203 1.00 0.00 C ATOM 489 C ASP A 31 0.563 2.683 1.631 1.00 0.00 C ATOM 490 O ASP A 31 -0.480 2.465 2.247 1.00 0.00 O ATOM 491 CB ASP A 31 1.305 4.522 0.112 1.00 0.00 C ATOM 492 CG ASP A 31 2.073 4.653 -1.187 1.00 0.00 C ATOM 493 OD1 ASP A 31 2.808 3.706 -1.541 1.00 0.00 O ATOM 494 OD2 ASP A 31 1.942 5.703 -1.851 1.00 0.00 O ATOM 0 H ASP A 31 -1.371 4.078 0.285 1.00 0.00 H new ATOM 0 HA ASP A 31 1.006 2.468 -0.445 1.00 0.00 H new ATOM 0 HB2 ASP A 31 0.609 5.356 0.205 1.00 0.00 H new ATOM 0 HB3 ASP A 31 1.999 4.591 0.950 1.00 0.00 H new ATOM 499 N CYS A 32 1.767 2.491 2.157 1.00 0.00 N ATOM 500 CA CYS A 32 1.929 2.003 3.514 1.00 0.00 C ATOM 501 C CYS A 32 2.223 3.158 4.454 1.00 0.00 C ATOM 502 O CYS A 32 1.713 4.264 4.275 1.00 0.00 O ATOM 503 CB CYS A 32 3.057 0.972 3.586 1.00 0.00 C ATOM 504 SG CYS A 32 2.474 -0.739 3.813 1.00 0.00 S ATOM 0 H CYS A 32 2.642 2.667 1.663 1.00 0.00 H new ATOM 0 HA CYS A 32 0.999 1.523 3.819 1.00 0.00 H new ATOM 0 HB2 CYS A 32 3.646 1.027 2.671 1.00 0.00 H new ATOM 0 HB3 CYS A 32 3.722 1.232 4.409 1.00 0.00 H new ATOM 509 N TYR A 33 3.042 2.897 5.457 1.00 0.00 N ATOM 510 CA TYR A 33 3.393 3.908 6.425 1.00 0.00 C ATOM 511 C TYR A 33 4.774 3.636 6.997 1.00 0.00 C ATOM 512 O TYR A 33 5.342 4.457 7.719 1.00 0.00 O ATOM 513 CB TYR A 33 2.357 3.911 7.533 1.00 0.00 C ATOM 514 CG TYR A 33 1.339 5.018 7.398 1.00 0.00 C ATOM 515 CD1 TYR A 33 1.718 6.349 7.484 1.00 0.00 C ATOM 516 CD2 TYR A 33 -0.002 4.728 7.182 1.00 0.00 C ATOM 517 CE1 TYR A 33 0.790 7.364 7.363 1.00 0.00 C ATOM 518 CE2 TYR A 33 -0.938 5.736 7.058 1.00 0.00 C ATOM 519 CZ TYR A 33 -0.537 7.053 7.150 1.00 0.00 C ATOM 520 OH TYR A 33 -1.466 8.062 7.028 1.00 0.00 O ATOM 0 H TYR A 33 3.476 1.988 5.619 1.00 0.00 H new ATOM 0 HA TYR A 33 3.412 4.884 5.940 1.00 0.00 H new ATOM 0 HB2 TYR A 33 1.840 2.951 7.540 1.00 0.00 H new ATOM 0 HB3 TYR A 33 2.863 4.008 8.494 1.00 0.00 H new ATOM 0 HD1 TYR A 33 2.756 6.596 7.648 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -0.318 3.698 7.110 1.00 0.00 H new ATOM 0 HE1 TYR A 33 1.101 8.396 7.435 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -1.977 5.495 6.890 1.00 0.00 H new ATOM 0 HH TYR A 33 -2.353 7.673 6.880 1.00 0.00 H new ATOM 530 N ASN A 34 5.302 2.468 6.667 1.00 0.00 N ATOM 531 CA ASN A 34 6.610 2.050 7.131 1.00 0.00 C ATOM 532 C ASN A 34 7.696 2.494 6.159 1.00 0.00 C ATOM 533 O ASN A 34 7.730 3.648 5.731 1.00 0.00 O ATOM 534 CB ASN A 34 6.629 0.531 7.268 1.00 0.00 C ATOM 535 CG ASN A 34 6.085 0.060 8.598 1.00 0.00 C ATOM 536 OD1 ASN A 34 4.949 -0.625 8.559 1.00 0.00 O flip ATOM 537 ND2 ASN A 34 6.677 0.307 9.650 1.00 0.00 N flip ATOM 0 H ASN A 34 4.834 1.786 6.070 1.00 0.00 H new ATOM 0 HA ASN A 34 6.807 2.513 8.098 1.00 0.00 H new ATOM 0 HB2 ASN A 34 6.042 0.090 6.463 1.00 0.00 H new ATOM 0 HB3 ASN A 34 7.651 0.172 7.150 1.00 0.00 H new ATOM 0 HD21 ASN A 34 7.548 0.837 9.633 1.00 0.00 H new ATOM 0 HD22 ASN A 34 6.296 -0.019 10.538 1.00 0.00 H new ATOM 544 N ASP A 35 8.578 1.566 5.810 1.00 0.00 N ATOM 545 CA ASP A 35 9.664 1.849 4.881 1.00 0.00 C ATOM 546 C ASP A 35 9.848 0.688 3.915 1.00 0.00 C ATOM 547 O ASP A 35 10.456 0.833 2.855 1.00 0.00 O ATOM 548 CB ASP A 35 10.964 2.113 5.642 1.00 0.00 C ATOM 549 CG ASP A 35 11.379 3.570 5.590 1.00 0.00 C ATOM 550 OD1 ASP A 35 10.763 4.336 4.819 1.00 0.00 O ATOM 551 OD2 ASP A 35 12.320 3.946 6.320 1.00 0.00 O ATOM 0 H ASP A 35 8.562 0.607 6.158 1.00 0.00 H new ATOM 0 HA ASP A 35 9.407 2.742 4.311 1.00 0.00 H new ATOM 0 HB2 ASP A 35 10.841 1.810 6.682 1.00 0.00 H new ATOM 0 HB3 ASP A 35 11.759 1.497 5.222 1.00 0.00 H new ATOM 556 N GLY A 36 9.311 -0.465 4.293 1.00 0.00 N ATOM 557 CA GLY A 36 9.410 -1.643 3.458 1.00 0.00 C ATOM 558 C GLY A 36 8.093 -2.385 3.366 1.00 0.00 C ATOM 559 O GLY A 36 8.046 -3.530 2.919 1.00 0.00 O ATOM 0 H GLY A 36 8.806 -0.604 5.168 1.00 0.00 H new ATOM 0 HA2 GLY A 36 9.733 -1.353 2.458 1.00 0.00 H new ATOM 0 HA3 GLY A 36 10.174 -2.309 3.859 1.00 0.00 H new ATOM 563 N GLN A 37 7.018 -1.729 3.795 1.00 0.00 N ATOM 564 CA GLN A 37 5.693 -2.333 3.762 1.00 0.00 C ATOM 565 C GLN A 37 4.817 -1.672 2.703 1.00 0.00 C ATOM 566 O GLN A 37 4.922 -0.471 2.456 1.00 0.00 O ATOM 567 CB GLN A 37 5.024 -2.222 5.134 1.00 0.00 C ATOM 568 CG GLN A 37 5.914 -2.668 6.283 1.00 0.00 C ATOM 569 CD GLN A 37 5.302 -3.795 7.092 1.00 0.00 C ATOM 570 OE1 GLN A 37 5.488 -4.970 6.780 1.00 0.00 O ATOM 571 NE2 GLN A 37 4.565 -3.439 8.139 1.00 0.00 N ATOM 0 H GLN A 37 7.040 -0.780 4.169 1.00 0.00 H new ATOM 0 HA GLN A 37 5.809 -3.386 3.505 1.00 0.00 H new ATOM 0 HB2 GLN A 37 4.723 -1.188 5.299 1.00 0.00 H new ATOM 0 HB3 GLN A 37 4.115 -2.823 5.135 1.00 0.00 H new ATOM 0 HG2 GLN A 37 6.877 -2.991 5.887 1.00 0.00 H new ATOM 0 HG3 GLN A 37 6.107 -1.819 6.938 1.00 0.00 H new ATOM 0 HE21 GLN A 37 4.438 -2.452 8.361 1.00 0.00 H new ATOM 0 HE22 GLN A 37 4.127 -4.153 8.721 1.00 0.00 H new ATOM 580 N LYS A 38 3.953 -2.468 2.082 1.00 0.00 N ATOM 581 CA LYS A 38 3.055 -1.964 1.050 1.00 0.00 C ATOM 582 C LYS A 38 1.615 -2.375 1.341 1.00 0.00 C ATOM 583 O LYS A 38 1.329 -2.971 2.380 1.00 0.00 O ATOM 584 CB LYS A 38 3.477 -2.487 -0.324 1.00 0.00 C ATOM 585 CG LYS A 38 4.336 -3.738 -0.260 1.00 0.00 C ATOM 586 CD LYS A 38 3.571 -4.964 -0.735 1.00 0.00 C ATOM 587 CE LYS A 38 3.967 -5.354 -2.149 1.00 0.00 C ATOM 588 NZ LYS A 38 3.881 -6.823 -2.365 1.00 0.00 N ATOM 0 H LYS A 38 3.856 -3.465 2.276 1.00 0.00 H new ATOM 0 HA LYS A 38 3.114 -0.876 1.050 1.00 0.00 H new ATOM 0 HB2 LYS A 38 2.585 -2.699 -0.913 1.00 0.00 H new ATOM 0 HB3 LYS A 38 4.027 -1.705 -0.848 1.00 0.00 H new ATOM 0 HG2 LYS A 38 5.225 -3.602 -0.875 1.00 0.00 H new ATOM 0 HG3 LYS A 38 4.677 -3.895 0.763 1.00 0.00 H new ATOM 0 HD2 LYS A 38 3.762 -5.798 -0.059 1.00 0.00 H new ATOM 0 HD3 LYS A 38 2.500 -4.763 -0.698 1.00 0.00 H new ATOM 0 HE2 LYS A 38 3.318 -4.844 -2.861 1.00 0.00 H new ATOM 0 HE3 LYS A 38 4.985 -5.017 -2.347 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 4.159 -7.047 -3.342 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 4.519 -7.309 -1.703 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 2.905 -7.141 -2.202 1.00 0.00 H new ATOM 602 N CYS A 39 0.713 -2.051 0.422 1.00 0.00 N ATOM 603 CA CYS A 39 -0.696 -2.386 0.587 1.00 0.00 C ATOM 604 C CYS A 39 -1.009 -3.758 0.000 1.00 0.00 C ATOM 605 O CYS A 39 -0.408 -4.177 -0.989 1.00 0.00 O ATOM 606 CB CYS A 39 -1.575 -1.328 -0.079 1.00 0.00 C ATOM 607 SG CYS A 39 -3.345 -1.480 0.324 1.00 0.00 S ATOM 0 H CYS A 39 0.932 -1.558 -0.444 1.00 0.00 H new ATOM 0 HA CYS A 39 -0.909 -2.412 1.656 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -1.228 -0.339 0.221 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -1.451 -1.395 -1.160 1.00 0.00 H new ATOM 612 N CYS A 40 -1.959 -4.451 0.618 1.00 0.00 N ATOM 613 CA CYS A 40 -2.368 -5.773 0.162 1.00 0.00 C ATOM 614 C CYS A 40 -3.879 -5.936 0.277 1.00 0.00 C ATOM 615 O CYS A 40 -4.524 -5.262 1.082 1.00 0.00 O ATOM 616 CB CYS A 40 -1.661 -6.860 0.974 1.00 0.00 C ATOM 617 SG CYS A 40 -2.288 -8.543 0.665 1.00 0.00 S ATOM 0 H CYS A 40 -2.462 -4.117 1.440 1.00 0.00 H new ATOM 0 HA CYS A 40 -2.085 -5.875 -0.886 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -0.595 -6.833 0.747 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.767 -6.633 2.035 1.00 0.00 H new ATOM 622 N ARG A 41 -4.439 -6.832 -0.528 1.00 0.00 N ATOM 623 CA ARG A 41 -5.876 -7.077 -0.507 1.00 0.00 C ATOM 624 C ARG A 41 -6.270 -7.868 0.735 1.00 0.00 C ATOM 625 O ARG A 41 -6.979 -8.871 0.649 1.00 0.00 O ATOM 626 CB ARG A 41 -6.309 -7.828 -1.766 1.00 0.00 C ATOM 627 CG ARG A 41 -6.685 -6.913 -2.920 1.00 0.00 C ATOM 628 CD ARG A 41 -5.877 -7.230 -4.167 1.00 0.00 C ATOM 629 NE ARG A 41 -5.196 -6.049 -4.691 1.00 0.00 N ATOM 630 CZ ARG A 41 -4.518 -6.038 -5.834 1.00 0.00 C ATOM 631 NH1 ARG A 41 -4.431 -7.140 -6.567 1.00 0.00 N ATOM 632 NH2 ARG A 41 -3.925 -4.925 -6.244 1.00 0.00 N ATOM 0 H ARG A 41 -3.922 -7.399 -1.201 1.00 0.00 H new ATOM 0 HA ARG A 41 -6.384 -6.113 -0.480 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -5.500 -8.486 -2.083 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -7.161 -8.464 -1.525 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -7.748 -7.018 -3.137 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -6.519 -5.875 -2.632 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -5.141 -8.001 -3.936 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -6.537 -7.638 -4.933 1.00 0.00 H new ATOM 0 HE ARG A 41 -5.243 -5.185 -4.150 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -4.885 -7.998 -6.254 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -3.910 -7.129 -7.444 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -3.989 -4.076 -5.682 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -3.405 -4.918 -7.121 1.00 0.00 H new ATOM 646 N LYS A 42 -5.804 -7.405 1.889 1.00 0.00 N ATOM 647 CA LYS A 42 -6.103 -8.060 3.154 1.00 0.00 C ATOM 648 C LYS A 42 -5.968 -9.574 3.029 1.00 0.00 C ATOM 649 O LYS A 42 -6.472 -10.288 3.921 1.00 0.00 O ATOM 650 CB LYS A 42 -7.514 -7.697 3.620 1.00 0.00 C ATOM 651 CG LYS A 42 -7.538 -6.733 4.795 1.00 0.00 C ATOM 652 CD LYS A 42 -6.300 -5.850 4.819 1.00 0.00 C ATOM 653 CE LYS A 42 -5.870 -5.532 6.241 1.00 0.00 C ATOM 654 NZ LYS A 42 -7.021 -5.106 7.087 1.00 0.00 N ATOM 655 OXT LYS A 42 -5.358 -10.033 2.040 1.00 0.00 O ATOM 0 H LYS A 42 -5.216 -6.576 1.973 1.00 0.00 H new ATOM 0 HA LYS A 42 -5.383 -7.710 3.894 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -8.060 -7.255 2.787 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -8.042 -8.609 3.899 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -8.430 -6.109 4.736 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -7.603 -7.295 5.727 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -5.485 -6.350 4.295 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -6.503 -4.923 4.283 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -5.400 -6.410 6.683 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -5.119 -4.742 6.225 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -6.670 -4.571 7.907 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -7.659 -4.504 6.528 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -7.538 -5.945 7.417 1.00 0.00 H new TER 669 LYS A 42