USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 212 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 NoAdj-H: A 19 HIS HD1 : A 19 HIS ND1 : A 28 ZNZN :(H bumps) USER MOD Single : A 1 GLU N :NH3+ 157:sc= 0 (180deg=-0.341) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 HIS : no HD1:sc= -0.0641 X(o=-0.064,f=0) USER MOD Single : A 12 THR OG1 : rot 79:sc= 0.277 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= -3.97 K(o=-4,f=-4.5!) USER MOD Single : A 18 ASN : amide:sc= -0.115 K(o=-0.12,f=-0.62) USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 HIS : no HD1:sc= -5.55! C(o=-5.6!,f=-8.7!) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=-0.042) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 1.317 -3.305 3.792 1.00 0.00 N ATOM 2 CA GLU A 1 2.154 -3.114 2.578 1.00 0.00 C ATOM 3 C GLU A 1 1.293 -2.993 1.328 1.00 0.00 C ATOM 4 O GLU A 1 0.395 -3.802 1.094 1.00 0.00 O ATOM 5 CB GLU A 1 3.109 -4.302 2.450 1.00 0.00 C ATOM 6 CG GLU A 1 4.379 -4.153 3.272 1.00 0.00 C ATOM 7 CD GLU A 1 5.235 -5.404 3.254 1.00 0.00 C ATOM 8 OE1 GLU A 1 4.721 -6.481 3.622 1.00 0.00 O ATOM 9 OE2 GLU A 1 6.420 -5.307 2.871 1.00 0.00 O ATOM 0 H1 GLU A 1 1.883 -3.761 4.536 1.00 0.00 H new ATOM 0 H2 GLU A 1 0.981 -2.381 4.131 1.00 0.00 H new ATOM 0 H3 GLU A 1 0.501 -3.907 3.560 1.00 0.00 H new ATOM 0 HA GLU A 1 2.720 -2.188 2.677 1.00 0.00 H new ATOM 0 HB2 GLU A 1 2.590 -5.209 2.759 1.00 0.00 H new ATOM 0 HB3 GLU A 1 3.378 -4.430 1.401 1.00 0.00 H new ATOM 0 HG2 GLU A 1 4.960 -3.314 2.888 1.00 0.00 H new ATOM 0 HG3 GLU A 1 4.115 -3.913 4.302 1.00 0.00 H new ATOM 18 N VAL A 2 1.577 -1.972 0.531 1.00 0.00 N ATOM 19 CA VAL A 2 0.838 -1.727 -0.698 1.00 0.00 C ATOM 20 C VAL A 2 0.915 -2.925 -1.640 1.00 0.00 C ATOM 21 O VAL A 2 -0.012 -3.187 -2.406 1.00 0.00 O ATOM 22 CB VAL A 2 1.370 -0.472 -1.418 1.00 0.00 C ATOM 23 CG1 VAL A 2 2.767 -0.716 -1.972 1.00 0.00 C ATOM 24 CG2 VAL A 2 0.415 -0.039 -2.520 1.00 0.00 C ATOM 0 H VAL A 2 2.319 -1.297 0.716 1.00 0.00 H new ATOM 0 HA VAL A 2 -0.204 -1.566 -0.422 1.00 0.00 H new ATOM 0 HB VAL A 2 1.435 0.336 -0.690 1.00 0.00 H new ATOM 0 HG11 VAL A 2 3.121 0.184 -2.475 1.00 0.00 H new ATOM 0 HG12 VAL A 2 3.444 -0.965 -1.155 1.00 0.00 H new ATOM 0 HG13 VAL A 2 2.737 -1.542 -2.683 1.00 0.00 H new ATOM 0 HG21 VAL A 2 0.809 0.848 -3.015 1.00 0.00 H new ATOM 0 HG22 VAL A 2 0.310 -0.844 -3.247 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -0.559 0.189 -2.088 1.00 0.00 H new ATOM 34 N ARG A 3 2.028 -3.648 -1.576 1.00 0.00 N ATOM 35 CA ARG A 3 2.228 -4.818 -2.422 1.00 0.00 C ATOM 36 C ARG A 3 1.227 -5.917 -2.080 1.00 0.00 C ATOM 37 O ARG A 3 0.881 -6.740 -2.928 1.00 0.00 O ATOM 38 CB ARG A 3 3.655 -5.347 -2.266 1.00 0.00 C ATOM 39 CG ARG A 3 4.122 -6.192 -3.440 1.00 0.00 C ATOM 40 CD ARG A 3 5.605 -5.995 -3.714 1.00 0.00 C ATOM 41 NE ARG A 3 5.936 -6.213 -5.120 1.00 0.00 N ATOM 42 CZ ARG A 3 5.500 -5.441 -6.113 1.00 0.00 C ATOM 43 NH1 ARG A 3 4.716 -4.400 -5.858 1.00 0.00 N ATOM 44 NH2 ARG A 3 5.848 -5.709 -7.363 1.00 0.00 N ATOM 0 H ARG A 3 2.805 -3.444 -0.947 1.00 0.00 H new ATOM 0 HA ARG A 3 2.069 -4.517 -3.457 1.00 0.00 H new ATOM 0 HB2 ARG A 3 4.335 -4.504 -2.143 1.00 0.00 H new ATOM 0 HB3 ARG A 3 3.716 -5.941 -1.354 1.00 0.00 H new ATOM 0 HG2 ARG A 3 3.926 -7.244 -3.233 1.00 0.00 H new ATOM 0 HG3 ARG A 3 3.549 -5.930 -4.329 1.00 0.00 H new ATOM 0 HD2 ARG A 3 5.896 -4.985 -3.426 1.00 0.00 H new ATOM 0 HD3 ARG A 3 6.182 -6.682 -3.095 1.00 0.00 H new ATOM 0 HE ARG A 3 6.537 -7.003 -5.355 1.00 0.00 H new ATOM 0 HH11 ARG A 3 4.445 -4.189 -4.898 1.00 0.00 H new ATOM 0 HH12 ARG A 3 4.385 -3.812 -6.623 1.00 0.00 H new ATOM 0 HH21 ARG A 3 6.450 -6.507 -7.565 1.00 0.00 H new ATOM 0 HH22 ARG A 3 5.514 -5.117 -8.124 1.00 0.00 H new ATOM 58 N ALA A 4 0.764 -5.926 -0.833 1.00 0.00 N ATOM 59 CA ALA A 4 -0.196 -6.928 -0.385 1.00 0.00 C ATOM 60 C ALA A 4 -1.622 -6.381 -0.379 1.00 0.00 C ATOM 61 O ALA A 4 -2.566 -7.096 -0.043 1.00 0.00 O ATOM 62 CB ALA A 4 0.181 -7.437 0.998 1.00 0.00 C ATOM 0 H ALA A 4 1.038 -5.253 -0.117 1.00 0.00 H new ATOM 0 HA ALA A 4 -0.164 -7.757 -1.092 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -0.544 -8.184 1.321 1.00 0.00 H new ATOM 0 HB2 ALA A 4 1.174 -7.886 0.962 1.00 0.00 H new ATOM 0 HB3 ALA A 4 0.184 -6.606 1.703 1.00 0.00 H new ATOM 68 N CYS A 5 -1.776 -5.116 -0.755 1.00 0.00 N ATOM 69 CA CYS A 5 -3.091 -4.489 -0.793 1.00 0.00 C ATOM 70 C CYS A 5 -3.890 -4.972 -1.997 1.00 0.00 C ATOM 71 O CYS A 5 -3.326 -5.478 -2.967 1.00 0.00 O ATOM 72 CB CYS A 5 -2.967 -2.969 -0.851 1.00 0.00 C ATOM 73 SG CYS A 5 -4.519 -2.098 -0.474 1.00 0.00 S ATOM 0 H CYS A 5 -1.008 -4.506 -1.037 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.614 -4.772 0.120 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.199 -2.648 -0.147 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.629 -2.678 -1.845 1.00 0.00 H new ATOM 78 N SER A 6 -5.205 -4.796 -1.936 1.00 0.00 N ATOM 79 CA SER A 6 -6.081 -5.197 -3.027 1.00 0.00 C ATOM 80 C SER A 6 -6.861 -3.996 -3.559 1.00 0.00 C ATOM 81 O SER A 6 -7.909 -4.154 -4.186 1.00 0.00 O ATOM 82 CB SER A 6 -7.051 -6.284 -2.560 1.00 0.00 C ATOM 83 OG SER A 6 -7.636 -5.945 -1.315 1.00 0.00 O ATOM 0 H SER A 6 -5.687 -4.377 -1.141 1.00 0.00 H new ATOM 0 HA SER A 6 -5.463 -5.597 -3.831 1.00 0.00 H new ATOM 0 HB2 SER A 6 -7.833 -6.423 -3.307 1.00 0.00 H new ATOM 0 HB3 SER A 6 -6.523 -7.233 -2.471 1.00 0.00 H new ATOM 0 HG SER A 6 -8.253 -6.655 -1.039 1.00 0.00 H new ATOM 89 N LEU A 7 -6.346 -2.793 -3.302 1.00 0.00 N ATOM 90 CA LEU A 7 -7.003 -1.570 -3.755 1.00 0.00 C ATOM 91 C LEU A 7 -6.266 -0.954 -4.945 1.00 0.00 C ATOM 92 O LEU A 7 -5.057 -0.730 -4.884 1.00 0.00 O ATOM 93 CB LEU A 7 -7.078 -0.554 -2.613 1.00 0.00 C ATOM 94 CG LEU A 7 -7.920 -0.990 -1.411 1.00 0.00 C ATOM 95 CD1 LEU A 7 -7.268 -0.547 -0.108 1.00 0.00 C ATOM 96 CD2 LEU A 7 -9.331 -0.432 -1.522 1.00 0.00 C ATOM 0 H LEU A 7 -5.480 -2.641 -2.785 1.00 0.00 H new ATOM 0 HA LEU A 7 -8.012 -1.832 -4.073 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -6.066 -0.341 -2.270 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -7.485 0.379 -3.003 1.00 0.00 H new ATOM 0 HG LEU A 7 -7.979 -2.078 -1.408 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -7.883 -0.867 0.733 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -6.278 -0.996 -0.026 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -7.176 0.539 -0.098 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -9.917 -0.751 -0.660 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -9.290 0.657 -1.551 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -9.798 -0.802 -2.435 1.00 0.00 H new ATOM 108 N PRO A 8 -6.984 -0.662 -6.048 1.00 0.00 N ATOM 109 CA PRO A 8 -6.382 -0.062 -7.245 1.00 0.00 C ATOM 110 C PRO A 8 -5.788 1.318 -6.966 1.00 0.00 C ATOM 111 O PRO A 8 -4.992 1.831 -7.753 1.00 0.00 O ATOM 112 CB PRO A 8 -7.553 0.056 -8.229 1.00 0.00 C ATOM 113 CG PRO A 8 -8.600 -0.868 -7.708 1.00 0.00 C ATOM 114 CD PRO A 8 -8.430 -0.886 -6.217 1.00 0.00 C ATOM 0 HA PRO A 8 -5.555 -0.664 -7.621 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -7.922 1.080 -8.280 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -7.249 -0.223 -9.238 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -9.597 -0.523 -7.983 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -8.482 -1.868 -8.126 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -9.019 -0.106 -5.734 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -8.745 -1.836 -5.786 1.00 0.00 H new ATOM 122 N HIS A 9 -6.178 1.913 -5.842 1.00 0.00 N ATOM 123 CA HIS A 9 -5.684 3.232 -5.460 1.00 0.00 C ATOM 124 C HIS A 9 -4.247 3.144 -4.972 1.00 0.00 C ATOM 125 O HIS A 9 -3.354 3.808 -5.498 1.00 0.00 O ATOM 126 CB HIS A 9 -6.557 3.829 -4.355 1.00 0.00 C ATOM 127 CG HIS A 9 -6.338 5.295 -4.151 1.00 0.00 C ATOM 128 ND1 HIS A 9 -7.249 6.256 -4.538 1.00 0.00 N ATOM 129 CD2 HIS A 9 -5.302 5.964 -3.593 1.00 0.00 C ATOM 130 CE1 HIS A 9 -6.781 7.452 -4.228 1.00 0.00 C ATOM 131 NE2 HIS A 9 -5.602 7.302 -3.653 1.00 0.00 N ATOM 0 H HIS A 9 -6.835 1.502 -5.179 1.00 0.00 H new ATOM 0 HA HIS A 9 -5.725 3.875 -6.339 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -7.606 3.656 -4.597 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -6.355 3.306 -3.420 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -4.406 5.526 -3.178 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -7.278 8.393 -4.413 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -5.010 8.058 -3.309 1.00 0.00 H new ATOM 140 N CYS A 10 -4.039 2.317 -3.959 1.00 0.00 N ATOM 141 CA CYS A 10 -2.717 2.127 -3.382 1.00 0.00 C ATOM 142 C CYS A 10 -1.746 1.581 -4.423 1.00 0.00 C ATOM 143 O CYS A 10 -0.537 1.788 -4.326 1.00 0.00 O ATOM 144 CB CYS A 10 -2.794 1.177 -2.185 1.00 0.00 C ATOM 145 SG CYS A 10 -4.244 1.440 -1.110 1.00 0.00 S ATOM 0 H CYS A 10 -4.773 1.764 -3.517 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.349 3.095 -3.043 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.809 0.150 -2.551 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.889 1.289 -1.588 1.00 0.00 H new ATOM 150 N ARG A 11 -2.284 0.888 -5.422 1.00 0.00 N ATOM 151 CA ARG A 11 -1.460 0.319 -6.483 1.00 0.00 C ATOM 152 C ARG A 11 -1.055 1.396 -7.483 1.00 0.00 C ATOM 153 O ARG A 11 -1.707 1.581 -8.510 1.00 0.00 O ATOM 154 CB ARG A 11 -2.214 -0.803 -7.198 1.00 0.00 C ATOM 155 CG ARG A 11 -1.302 -1.819 -7.868 1.00 0.00 C ATOM 156 CD ARG A 11 -1.176 -1.558 -9.360 1.00 0.00 C ATOM 157 NE ARG A 11 -1.170 -2.797 -10.134 1.00 0.00 N ATOM 158 CZ ARG A 11 -0.726 -2.888 -11.385 1.00 0.00 C ATOM 159 NH1 ARG A 11 -0.253 -1.815 -12.008 1.00 0.00 N ATOM 160 NH2 ARG A 11 -0.756 -4.054 -12.016 1.00 0.00 N ATOM 0 H ARG A 11 -3.283 0.707 -5.519 1.00 0.00 H new ATOM 0 HA ARG A 11 -0.558 -0.094 -6.032 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.851 -1.318 -6.478 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.871 -0.366 -7.950 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -0.315 -1.783 -7.407 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -1.693 -2.823 -7.705 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -2.003 -0.929 -9.689 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -0.257 -1.004 -9.555 1.00 0.00 H new ATOM 0 HE ARG A 11 -1.527 -3.642 -9.689 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -0.229 -0.916 -11.528 1.00 0.00 H new ATOM 0 HH12 ARG A 11 0.086 -1.890 -12.967 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -1.119 -4.881 -11.542 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -0.416 -4.124 -12.975 1.00 0.00 H new ATOM 174 N THR A 12 0.024 2.108 -7.172 1.00 0.00 N ATOM 175 CA THR A 12 0.515 3.172 -8.041 1.00 0.00 C ATOM 176 C THR A 12 2.025 3.063 -8.242 1.00 0.00 C ATOM 177 O THR A 12 2.489 2.538 -9.254 1.00 0.00 O ATOM 178 CB THR A 12 0.157 4.537 -7.451 1.00 0.00 C ATOM 179 OG1 THR A 12 -1.247 4.677 -7.327 1.00 0.00 O ATOM 180 CG2 THR A 12 0.663 5.702 -8.276 1.00 0.00 C ATOM 0 H THR A 12 0.575 1.967 -6.325 1.00 0.00 H new ATOM 0 HA THR A 12 0.036 3.067 -9.014 1.00 0.00 H new ATOM 0 HB THR A 12 0.646 4.565 -6.477 1.00 0.00 H new ATOM 0 HG1 THR A 12 -1.554 4.199 -6.529 1.00 0.00 H new ATOM 0 HG21 THR A 12 0.373 6.638 -7.799 1.00 0.00 H new ATOM 0 HG22 THR A 12 1.749 5.652 -8.348 1.00 0.00 H new ATOM 0 HG23 THR A 12 0.231 5.655 -9.276 1.00 0.00 H new ATOM 188 N MET A 13 2.788 3.561 -7.272 1.00 0.00 N ATOM 189 CA MET A 13 4.243 3.517 -7.344 1.00 0.00 C ATOM 190 C MET A 13 4.823 2.622 -6.250 1.00 0.00 C ATOM 191 O MET A 13 6.039 2.551 -6.082 1.00 0.00 O ATOM 192 CB MET A 13 4.822 4.928 -7.223 1.00 0.00 C ATOM 193 CG MET A 13 4.659 5.762 -8.483 1.00 0.00 C ATOM 194 SD MET A 13 6.055 5.596 -9.611 1.00 0.00 S ATOM 195 CE MET A 13 5.213 5.575 -11.191 1.00 0.00 C ATOM 0 H MET A 13 2.421 3.999 -6.427 1.00 0.00 H new ATOM 0 HA MET A 13 4.518 3.097 -8.311 1.00 0.00 H new ATOM 0 HB2 MET A 13 4.337 5.441 -6.392 1.00 0.00 H new ATOM 0 HB3 MET A 13 5.882 4.857 -6.979 1.00 0.00 H new ATOM 0 HG2 MET A 13 3.745 5.463 -8.996 1.00 0.00 H new ATOM 0 HG3 MET A 13 4.542 6.810 -8.208 1.00 0.00 H new ATOM 0 HE1 MET A 13 5.945 5.477 -11.992 1.00 0.00 H new ATOM 0 HE2 MET A 13 4.523 4.732 -11.224 1.00 0.00 H new ATOM 0 HE3 MET A 13 4.657 6.504 -11.319 1.00 0.00 H new ATOM 205 N LYS A 14 3.943 1.942 -5.510 1.00 0.00 N ATOM 206 CA LYS A 14 4.356 1.046 -4.430 1.00 0.00 C ATOM 207 C LYS A 14 4.681 1.829 -3.156 1.00 0.00 C ATOM 208 O LYS A 14 5.395 1.341 -2.280 1.00 0.00 O ATOM 209 CB LYS A 14 5.551 0.178 -4.869 1.00 0.00 C ATOM 210 CG LYS A 14 6.905 0.650 -4.357 1.00 0.00 C ATOM 211 CD LYS A 14 8.031 0.229 -5.287 1.00 0.00 C ATOM 212 CE LYS A 14 9.345 0.075 -4.537 1.00 0.00 C ATOM 213 NZ LYS A 14 10.255 -0.896 -5.205 1.00 0.00 N ATOM 0 H LYS A 14 2.933 1.997 -5.642 1.00 0.00 H new ATOM 0 HA LYS A 14 3.521 0.382 -4.204 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.385 -0.844 -4.527 1.00 0.00 H new ATOM 0 HB3 LYS A 14 5.580 0.149 -5.958 1.00 0.00 H new ATOM 0 HG2 LYS A 14 6.900 1.736 -4.259 1.00 0.00 H new ATOM 0 HG3 LYS A 14 7.081 0.241 -3.362 1.00 0.00 H new ATOM 0 HD2 LYS A 14 7.773 -0.714 -5.769 1.00 0.00 H new ATOM 0 HD3 LYS A 14 8.147 0.970 -6.078 1.00 0.00 H new ATOM 0 HE2 LYS A 14 9.838 1.045 -4.465 1.00 0.00 H new ATOM 0 HE3 LYS A 14 9.145 -0.257 -3.518 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 11.139 -0.972 -4.663 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 9.795 -1.828 -5.251 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 10.467 -0.567 -6.169 1.00 0.00 H new ATOM 227 N ASN A 15 4.143 3.042 -3.055 1.00 0.00 N ATOM 228 CA ASN A 15 4.367 3.884 -1.891 1.00 0.00 C ATOM 229 C ASN A 15 3.729 3.268 -0.650 1.00 0.00 C ATOM 230 O ASN A 15 2.672 3.708 -0.197 1.00 0.00 O ATOM 231 CB ASN A 15 3.798 5.280 -2.138 1.00 0.00 C ATOM 232 CG ASN A 15 2.396 5.246 -2.715 1.00 0.00 C ATOM 233 OD1 ASN A 15 1.452 4.809 -2.057 1.00 0.00 O ATOM 234 ND2 ASN A 15 2.254 5.707 -3.952 1.00 0.00 N ATOM 0 H ASN A 15 3.548 3.461 -3.769 1.00 0.00 H new ATOM 0 HA ASN A 15 5.441 3.963 -1.722 1.00 0.00 H new ATOM 0 HB2 ASN A 15 3.787 5.835 -1.200 1.00 0.00 H new ATOM 0 HB3 ASN A 15 4.454 5.820 -2.820 1.00 0.00 H new ATOM 0 HD21 ASN A 15 1.334 5.708 -4.393 1.00 0.00 H new ATOM 0 HD22 ASN A 15 3.064 6.060 -4.461 1.00 0.00 H new ATOM 241 N VAL A 16 4.377 2.241 -0.110 1.00 0.00 N ATOM 242 CA VAL A 16 3.879 1.549 1.076 1.00 0.00 C ATOM 243 C VAL A 16 3.490 2.528 2.180 1.00 0.00 C ATOM 244 O VAL A 16 2.483 2.338 2.862 1.00 0.00 O ATOM 245 CB VAL A 16 4.925 0.564 1.629 1.00 0.00 C ATOM 246 CG1 VAL A 16 4.326 -0.285 2.740 1.00 0.00 C ATOM 247 CG2 VAL A 16 5.476 -0.312 0.514 1.00 0.00 C ATOM 0 H VAL A 16 5.253 1.867 -0.476 1.00 0.00 H new ATOM 0 HA VAL A 16 2.992 0.998 0.762 1.00 0.00 H new ATOM 0 HB VAL A 16 5.751 1.138 2.049 1.00 0.00 H new ATOM 0 HG11 VAL A 16 5.081 -0.975 3.118 1.00 0.00 H new ATOM 0 HG12 VAL A 16 3.987 0.361 3.550 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.480 -0.851 2.350 1.00 0.00 H new ATOM 0 HG21 VAL A 16 6.214 -1.002 0.924 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.663 -0.878 0.061 1.00 0.00 H new ATOM 0 HG23 VAL A 16 5.947 0.315 -0.243 1.00 0.00 H new ATOM 257 N LEU A 17 4.291 3.574 2.353 1.00 0.00 N ATOM 258 CA LEU A 17 4.023 4.575 3.380 1.00 0.00 C ATOM 259 C LEU A 17 2.667 5.231 3.158 1.00 0.00 C ATOM 260 O LEU A 17 1.961 5.564 4.109 1.00 0.00 O ATOM 261 CB LEU A 17 5.123 5.638 3.390 1.00 0.00 C ATOM 262 CG LEU A 17 6.406 5.235 4.119 1.00 0.00 C ATOM 263 CD1 LEU A 17 7.595 6.010 3.575 1.00 0.00 C ATOM 264 CD2 LEU A 17 6.259 5.462 5.616 1.00 0.00 C ATOM 0 H LEU A 17 5.128 3.751 1.798 1.00 0.00 H new ATOM 0 HA LEU A 17 4.009 4.071 4.346 1.00 0.00 H new ATOM 0 HB2 LEU A 17 5.373 5.890 2.359 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.729 6.543 3.853 1.00 0.00 H new ATOM 0 HG LEU A 17 6.582 4.173 3.947 1.00 0.00 H new ATOM 0 HD11 LEU A 17 8.499 5.710 4.106 1.00 0.00 H new ATOM 0 HD12 LEU A 17 7.711 5.799 2.512 1.00 0.00 H new ATOM 0 HD13 LEU A 17 7.429 7.078 3.717 1.00 0.00 H new ATOM 0 HD21 LEU A 17 7.180 5.170 6.120 1.00 0.00 H new ATOM 0 HD22 LEU A 17 6.059 6.517 5.806 1.00 0.00 H new ATOM 0 HD23 LEU A 17 5.432 4.862 5.996 1.00 0.00 H new ATOM 276 N ASN A 18 2.312 5.405 1.896 1.00 0.00 N ATOM 277 CA ASN A 18 1.038 6.015 1.532 1.00 0.00 C ATOM 278 C ASN A 18 -0.113 5.035 1.733 1.00 0.00 C ATOM 279 O ASN A 18 -1.245 5.437 2.001 1.00 0.00 O ATOM 280 CB ASN A 18 1.073 6.491 0.078 1.00 0.00 C ATOM 281 CG ASN A 18 0.835 7.983 -0.049 1.00 0.00 C ATOM 282 OD1 ASN A 18 0.059 8.566 0.709 1.00 0.00 O ATOM 283 ND2 ASN A 18 1.503 8.609 -1.011 1.00 0.00 N ATOM 0 H ASN A 18 2.889 5.132 1.101 1.00 0.00 H new ATOM 0 HA ASN A 18 0.876 6.874 2.183 1.00 0.00 H new ATOM 0 HB2 ASN A 18 2.040 6.242 -0.360 1.00 0.00 H new ATOM 0 HB3 ASN A 18 0.316 5.955 -0.495 1.00 0.00 H new ATOM 0 HD21 ASN A 18 1.383 9.613 -1.145 1.00 0.00 H new ATOM 0 HD22 ASN A 18 2.136 8.086 -1.616 1.00 0.00 H new ATOM 290 N HIS A 19 0.184 3.748 1.593 1.00 0.00 N ATOM 291 CA HIS A 19 -0.826 2.709 1.750 1.00 0.00 C ATOM 292 C HIS A 19 -1.116 2.443 3.227 1.00 0.00 C ATOM 293 O HIS A 19 -2.257 2.549 3.672 1.00 0.00 O ATOM 294 CB HIS A 19 -0.372 1.425 1.038 1.00 0.00 C ATOM 295 CG HIS A 19 -0.933 0.159 1.617 1.00 0.00 C ATOM 296 ND1 HIS A 19 -2.220 -0.249 1.360 1.00 0.00 N ATOM 297 CD2 HIS A 19 -0.341 -0.750 2.432 1.00 0.00 C ATOM 298 CE1 HIS A 19 -2.381 -1.380 2.014 1.00 0.00 C ATOM 299 NE2 HIS A 19 -1.270 -1.727 2.678 1.00 0.00 N ATOM 0 H HIS A 19 1.117 3.399 1.371 1.00 0.00 H new ATOM 0 HA HIS A 19 -1.753 3.053 1.291 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -0.658 1.487 -0.012 1.00 0.00 H new ATOM 0 HB3 HIS A 19 0.716 1.373 1.070 1.00 0.00 H new ATOM 0 HD2 HIS A 19 0.669 -0.711 2.814 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -3.294 -1.956 2.015 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -1.141 -2.558 3.255 1.00 0.00 H new ATOM 307 N MET A 20 -0.083 2.097 3.984 1.00 0.00 N ATOM 308 CA MET A 20 -0.246 1.816 5.408 1.00 0.00 C ATOM 309 C MET A 20 -0.870 3.002 6.141 1.00 0.00 C ATOM 310 O MET A 20 -1.443 2.843 7.218 1.00 0.00 O ATOM 311 CB MET A 20 1.101 1.461 6.038 1.00 0.00 C ATOM 312 CG MET A 20 0.978 0.732 7.366 1.00 0.00 C ATOM 313 SD MET A 20 2.471 0.858 8.369 1.00 0.00 S ATOM 314 CE MET A 20 2.195 2.424 9.192 1.00 0.00 C ATOM 0 H MET A 20 0.873 2.004 3.640 1.00 0.00 H new ATOM 0 HA MET A 20 -0.921 0.965 5.504 1.00 0.00 H new ATOM 0 HB2 MET A 20 1.665 0.840 5.343 1.00 0.00 H new ATOM 0 HB3 MET A 20 1.675 2.375 6.187 1.00 0.00 H new ATOM 0 HG2 MET A 20 0.135 1.140 7.923 1.00 0.00 H new ATOM 0 HG3 MET A 20 0.758 -0.319 7.180 1.00 0.00 H new ATOM 0 HE1 MET A 20 3.036 2.642 9.850 1.00 0.00 H new ATOM 0 HE2 MET A 20 2.102 3.215 8.448 1.00 0.00 H new ATOM 0 HE3 MET A 20 1.279 2.370 9.780 1.00 0.00 H new ATOM 324 N THR A 21 -0.756 4.187 5.553 1.00 0.00 N ATOM 325 CA THR A 21 -1.310 5.393 6.154 1.00 0.00 C ATOM 326 C THR A 21 -2.829 5.303 6.271 1.00 0.00 C ATOM 327 O THR A 21 -3.435 5.940 7.132 1.00 0.00 O ATOM 328 CB THR A 21 -0.910 6.620 5.327 1.00 0.00 C ATOM 329 OG1 THR A 21 -0.809 7.769 6.150 1.00 0.00 O ATOM 330 CG2 THR A 21 -1.874 6.946 4.202 1.00 0.00 C ATOM 0 H THR A 21 -0.285 4.338 4.661 1.00 0.00 H new ATOM 0 HA THR A 21 -0.903 5.492 7.160 1.00 0.00 H new ATOM 0 HB THR A 21 0.051 6.357 4.886 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.551 8.541 5.604 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.521 7.826 3.664 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.932 6.101 3.516 1.00 0.00 H new ATOM 0 HG23 THR A 21 -2.862 7.146 4.616 1.00 0.00 H new ATOM 338 N HIS A 22 -3.436 4.517 5.391 1.00 0.00 N ATOM 339 CA HIS A 22 -4.890 4.355 5.389 1.00 0.00 C ATOM 340 C HIS A 22 -5.305 2.890 5.449 1.00 0.00 C ATOM 341 O HIS A 22 -6.450 2.576 5.774 1.00 0.00 O ATOM 342 CB HIS A 22 -5.497 4.997 4.139 1.00 0.00 C ATOM 343 CG HIS A 22 -4.900 4.518 2.846 1.00 0.00 C ATOM 344 ND1 HIS A 22 -4.661 5.360 1.781 1.00 0.00 N ATOM 345 CD2 HIS A 22 -4.490 3.284 2.441 1.00 0.00 C ATOM 346 CE1 HIS A 22 -4.135 4.672 0.785 1.00 0.00 C ATOM 347 NE2 HIS A 22 -4.017 3.413 1.160 1.00 0.00 N ATOM 0 H HIS A 22 -2.950 3.983 4.671 1.00 0.00 H new ATOM 0 HA HIS A 22 -5.265 4.852 6.284 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -6.569 4.798 4.127 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -5.374 6.078 4.204 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -4.530 2.374 3.021 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -3.849 5.073 -0.176 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -3.636 2.658 0.590 1.00 0.00 H new ATOM 356 N CYS A 23 -4.389 1.999 5.105 1.00 0.00 N ATOM 357 CA CYS A 23 -4.677 0.585 5.088 1.00 0.00 C ATOM 358 C CYS A 23 -4.052 -0.122 6.288 1.00 0.00 C ATOM 359 O CYS A 23 -3.511 0.521 7.188 1.00 0.00 O ATOM 360 CB CYS A 23 -4.137 0.009 3.789 1.00 0.00 C ATOM 361 SG CYS A 23 -5.363 -0.093 2.441 1.00 0.00 S ATOM 0 H CYS A 23 -3.435 2.238 4.833 1.00 0.00 H new ATOM 0 HA CYS A 23 -5.754 0.431 5.151 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -3.299 0.621 3.456 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -3.745 -0.989 3.984 1.00 0.00 H new ATOM 366 N GLN A 24 -4.129 -1.449 6.293 1.00 0.00 N ATOM 367 CA GLN A 24 -3.571 -2.243 7.381 1.00 0.00 C ATOM 368 C GLN A 24 -3.613 -3.730 7.045 1.00 0.00 C ATOM 369 O GLN A 24 -4.627 -4.241 6.569 1.00 0.00 O ATOM 370 CB GLN A 24 -4.337 -1.979 8.678 1.00 0.00 C ATOM 371 CG GLN A 24 -5.836 -2.201 8.555 1.00 0.00 C ATOM 372 CD GLN A 24 -6.630 -1.375 9.547 1.00 0.00 C ATOM 373 OE1 GLN A 24 -6.251 -1.248 10.712 1.00 0.00 O ATOM 374 NE2 GLN A 24 -7.741 -0.807 9.090 1.00 0.00 N ATOM 0 H GLN A 24 -4.572 -1.997 5.556 1.00 0.00 H new ATOM 0 HA GLN A 24 -2.530 -1.949 7.516 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -3.945 -2.629 9.460 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -4.155 -0.952 8.995 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -6.155 -1.952 7.543 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -6.057 -3.257 8.708 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -8.018 -0.938 8.117 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -8.317 -0.240 9.712 1.00 0.00 H new ATOM 383 N ALA A 25 -2.505 -4.420 7.296 1.00 0.00 N ATOM 384 CA ALA A 25 -2.415 -5.848 7.021 1.00 0.00 C ATOM 385 C ALA A 25 -1.178 -6.456 7.675 1.00 0.00 C ATOM 386 O ALA A 25 -0.532 -7.336 7.105 1.00 0.00 O ATOM 387 CB ALA A 25 -2.397 -6.096 5.520 1.00 0.00 C ATOM 0 H ALA A 25 -1.657 -4.012 7.690 1.00 0.00 H new ATOM 0 HA ALA A 25 -3.294 -6.331 7.447 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -2.329 -7.167 5.329 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -3.312 -5.705 5.076 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -1.536 -5.594 5.079 1.00 0.00 H new ATOM 393 N GLY A 26 -0.855 -5.982 8.873 1.00 0.00 N ATOM 394 CA GLY A 26 0.303 -6.491 9.584 1.00 0.00 C ATOM 395 C GLY A 26 1.058 -5.400 10.318 1.00 0.00 C ATOM 396 O GLY A 26 1.494 -4.422 9.712 1.00 0.00 O ATOM 0 H GLY A 26 -1.374 -5.255 9.365 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -0.017 -7.250 10.298 1.00 0.00 H new ATOM 0 HA3 GLY A 26 0.973 -6.980 8.877 1.00 0.00 H new ATOM 400 N LYS A 27 1.212 -5.569 11.628 1.00 0.00 N ATOM 401 CA LYS A 27 1.919 -4.591 12.446 1.00 0.00 C ATOM 402 C LYS A 27 1.232 -3.231 12.384 1.00 0.00 C ATOM 403 O LYS A 27 1.424 -2.517 11.377 1.00 0.00 O ATOM 404 CB LYS A 27 3.372 -4.463 11.984 1.00 0.00 C ATOM 405 CG LYS A 27 4.312 -5.453 12.652 1.00 0.00 C ATOM 406 CD LYS A 27 4.433 -6.737 11.847 1.00 0.00 C ATOM 407 CE LYS A 27 3.532 -7.829 12.401 1.00 0.00 C ATOM 408 NZ LYS A 27 4.172 -9.171 12.321 1.00 0.00 N ATOM 409 OXT LYS A 27 0.508 -2.890 13.342 1.00 1.00 O ATOM 0 H LYS A 27 0.857 -6.374 12.145 1.00 0.00 H new ATOM 0 HA LYS A 27 1.903 -4.939 13.479 1.00 0.00 H new ATOM 0 HB2 LYS A 27 3.415 -4.606 10.904 1.00 0.00 H new ATOM 0 HB3 LYS A 27 3.721 -3.450 12.186 1.00 0.00 H new ATOM 0 HG2 LYS A 27 5.297 -5.000 12.767 1.00 0.00 H new ATOM 0 HG3 LYS A 27 3.948 -5.683 13.653 1.00 0.00 H new ATOM 0 HD2 LYS A 27 4.172 -6.541 10.807 1.00 0.00 H new ATOM 0 HD3 LYS A 27 5.468 -7.078 11.857 1.00 0.00 H new ATOM 0 HE2 LYS A 27 3.287 -7.605 13.439 1.00 0.00 H new ATOM 0 HE3 LYS A 27 2.593 -7.841 11.847 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 3.526 -9.888 12.709 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 4.383 -9.396 11.328 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 5.055 -9.168 12.871 1.00 0.00 H new TER 423 LYS A 27 HETATM 424 ZN ZN A 28 -4.038 -0.125 0.554 1.00 1.00 ZN