USER MOD reduce.3.24.130724 H: found=0, std=0, add=354, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 350 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 14 HIS HD1 : A 14 HIS ND1 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 39 HIS HD1 : A 39 HIS ND1 : A 401 ZNZN :(H bumps) USER MOD NoAdj-H: A 42 HIS HD1 : A 42 HIS ND1 : A 401 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 23:sc= 0.46 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 HIS : no HD1:sc= -2.15 K(o=-2.1,f=-0.56) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -3.91! C(o=-3.9!,f=-4.9!) USER MOD Single : A 36 SER OG : rot 84:sc= 0.153 USER MOD Single : A 37 HIS : no HD1:sc= 0 X(o=0,f=-0.00082) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 43 THR OG1 : rot 180:sc= -0.198 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -19.170 -21.924 2.135 1.00 0.00 N ATOM 2 CA GLY A 1 -18.867 -20.518 2.329 1.00 0.00 C ATOM 3 C GLY A 1 -17.750 -20.035 1.425 1.00 0.00 C ATOM 4 O GLY A 1 -16.593 -20.421 1.597 1.00 0.00 O ATOM 0 H1 GLY A 1 -19.940 -22.205 2.776 1.00 0.00 H new ATOM 0 H2 GLY A 1 -19.464 -22.083 1.150 1.00 0.00 H new ATOM 0 H3 GLY A 1 -18.324 -22.493 2.340 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -19.763 -19.927 2.141 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -18.587 -20.350 3.369 1.00 0.00 H new ATOM 8 N SER A 2 -18.095 -19.190 0.459 1.00 0.00 N ATOM 9 CA SER A 2 -17.113 -18.658 -0.478 1.00 0.00 C ATOM 10 C SER A 2 -16.295 -17.543 0.166 1.00 0.00 C ATOM 11 O SER A 2 -16.844 -16.547 0.635 1.00 0.00 O ATOM 12 CB SER A 2 -17.809 -18.134 -1.736 1.00 0.00 C ATOM 13 OG SER A 2 -17.932 -19.153 -2.713 1.00 0.00 O ATOM 0 H SER A 2 -19.047 -18.859 0.305 1.00 0.00 H new ATOM 0 HA SER A 2 -16.437 -19.467 -0.755 1.00 0.00 H new ATOM 0 HB2 SER A 2 -18.797 -17.753 -1.477 1.00 0.00 H new ATOM 0 HB3 SER A 2 -17.243 -17.298 -2.147 1.00 0.00 H new ATOM 0 HG SER A 2 -18.381 -18.793 -3.506 1.00 0.00 H new ATOM 19 N SER A 3 -14.977 -17.720 0.185 1.00 0.00 N ATOM 20 CA SER A 3 -14.082 -16.731 0.774 1.00 0.00 C ATOM 21 C SER A 3 -12.662 -16.900 0.244 1.00 0.00 C ATOM 22 O SER A 3 -12.100 -17.994 0.280 1.00 0.00 O ATOM 23 CB SER A 3 -14.087 -16.853 2.299 1.00 0.00 C ATOM 24 OG SER A 3 -13.438 -18.041 2.718 1.00 0.00 O ATOM 0 H SER A 3 -14.506 -18.539 -0.201 1.00 0.00 H new ATOM 0 HA SER A 3 -14.440 -15.740 0.494 1.00 0.00 H new ATOM 0 HB2 SER A 3 -13.589 -15.989 2.738 1.00 0.00 H new ATOM 0 HB3 SER A 3 -15.114 -16.848 2.664 1.00 0.00 H new ATOM 0 HG SER A 3 -12.822 -18.342 2.018 1.00 0.00 H new ATOM 30 N GLY A 4 -12.086 -15.807 -0.248 1.00 0.00 N ATOM 31 CA GLY A 4 -10.737 -15.854 -0.779 1.00 0.00 C ATOM 32 C GLY A 4 -10.708 -15.817 -2.294 1.00 0.00 C ATOM 33 O GLY A 4 -10.122 -16.692 -2.932 1.00 0.00 O ATOM 0 H GLY A 4 -12.530 -14.890 -0.288 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -10.166 -15.012 -0.387 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -10.245 -16.762 -0.431 1.00 0.00 H new ATOM 37 N SER A 5 -11.344 -14.803 -2.872 1.00 0.00 N ATOM 38 CA SER A 5 -11.393 -14.659 -4.322 1.00 0.00 C ATOM 39 C SER A 5 -10.907 -13.277 -4.748 1.00 0.00 C ATOM 40 O SER A 5 -10.116 -13.146 -5.682 1.00 0.00 O ATOM 41 CB SER A 5 -12.818 -14.890 -4.830 1.00 0.00 C ATOM 42 OG SER A 5 -13.331 -16.126 -4.366 1.00 0.00 O ATOM 0 H SER A 5 -11.832 -14.069 -2.358 1.00 0.00 H new ATOM 0 HA SER A 5 -10.732 -15.408 -4.759 1.00 0.00 H new ATOM 0 HB2 SER A 5 -13.463 -14.077 -4.496 1.00 0.00 H new ATOM 0 HB3 SER A 5 -12.826 -14.876 -5.920 1.00 0.00 H new ATOM 0 HG SER A 5 -14.243 -16.249 -4.703 1.00 0.00 H new ATOM 48 N SER A 6 -11.385 -12.249 -4.055 1.00 0.00 N ATOM 49 CA SER A 6 -11.003 -10.876 -4.362 1.00 0.00 C ATOM 50 C SER A 6 -9.494 -10.692 -4.241 1.00 0.00 C ATOM 51 O SER A 6 -8.942 -10.705 -3.142 1.00 0.00 O ATOM 52 CB SER A 6 -11.724 -9.902 -3.428 1.00 0.00 C ATOM 53 OG SER A 6 -11.656 -8.576 -3.922 1.00 0.00 O ATOM 0 H SER A 6 -12.038 -12.341 -3.277 1.00 0.00 H new ATOM 0 HA SER A 6 -11.296 -10.665 -5.391 1.00 0.00 H new ATOM 0 HB2 SER A 6 -12.767 -10.200 -3.321 1.00 0.00 H new ATOM 0 HB3 SER A 6 -11.276 -9.947 -2.435 1.00 0.00 H new ATOM 0 HG SER A 6 -12.126 -7.974 -3.308 1.00 0.00 H new ATOM 59 N GLY A 7 -8.831 -10.520 -5.381 1.00 0.00 N ATOM 60 CA GLY A 7 -7.391 -10.336 -5.382 1.00 0.00 C ATOM 61 C GLY A 7 -6.994 -8.874 -5.345 1.00 0.00 C ATOM 62 O GLY A 7 -6.926 -8.217 -6.383 1.00 0.00 O ATOM 0 H GLY A 7 -9.265 -10.505 -6.304 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.962 -10.848 -4.521 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.969 -10.802 -6.273 1.00 0.00 H new ATOM 66 N GLU A 8 -6.732 -8.364 -4.145 1.00 0.00 N ATOM 67 CA GLU A 8 -6.341 -6.969 -3.978 1.00 0.00 C ATOM 68 C GLU A 8 -4.961 -6.864 -3.336 1.00 0.00 C ATOM 69 O GLU A 8 -4.839 -6.755 -2.116 1.00 0.00 O ATOM 70 CB GLU A 8 -7.371 -6.227 -3.124 1.00 0.00 C ATOM 71 CG GLU A 8 -7.060 -4.751 -2.941 1.00 0.00 C ATOM 72 CD GLU A 8 -6.854 -4.030 -4.259 1.00 0.00 C ATOM 73 OE1 GLU A 8 -7.852 -3.805 -4.975 1.00 0.00 O ATOM 74 OE2 GLU A 8 -5.694 -3.692 -4.574 1.00 0.00 O ATOM 0 H GLU A 8 -6.783 -8.895 -3.276 1.00 0.00 H new ATOM 0 HA GLU A 8 -6.299 -6.509 -4.965 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -8.353 -6.328 -3.585 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -7.428 -6.702 -2.145 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -7.876 -4.277 -2.395 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -6.164 -4.646 -2.330 1.00 0.00 H new ATOM 81 N SER A 9 -3.924 -6.897 -4.167 1.00 0.00 N ATOM 82 CA SER A 9 -2.552 -6.810 -3.681 1.00 0.00 C ATOM 83 C SER A 9 -2.392 -5.642 -2.713 1.00 0.00 C ATOM 84 O SER A 9 -3.127 -4.656 -2.785 1.00 0.00 O ATOM 85 CB SER A 9 -1.582 -6.652 -4.854 1.00 0.00 C ATOM 86 OG SER A 9 -1.724 -7.716 -5.780 1.00 0.00 O ATOM 0 H SER A 9 -4.008 -6.983 -5.180 1.00 0.00 H new ATOM 0 HA SER A 9 -2.321 -7.734 -3.150 1.00 0.00 H new ATOM 0 HB2 SER A 9 -1.765 -5.702 -5.356 1.00 0.00 H new ATOM 0 HB3 SER A 9 -0.558 -6.624 -4.482 1.00 0.00 H new ATOM 0 HG SER A 9 -1.095 -7.591 -6.521 1.00 0.00 H new ATOM 92 N LEU A 10 -1.426 -5.760 -1.809 1.00 0.00 N ATOM 93 CA LEU A 10 -1.167 -4.714 -0.825 1.00 0.00 C ATOM 94 C LEU A 10 0.327 -4.584 -0.549 1.00 0.00 C ATOM 95 O LEU A 10 1.072 -5.561 -0.633 1.00 0.00 O ATOM 96 CB LEU A 10 -1.914 -5.014 0.475 1.00 0.00 C ATOM 97 CG LEU A 10 -3.422 -5.235 0.348 1.00 0.00 C ATOM 98 CD1 LEU A 10 -3.984 -5.832 1.629 1.00 0.00 C ATOM 99 CD2 LEU A 10 -4.126 -3.928 0.013 1.00 0.00 C ATOM 0 H LEU A 10 -0.809 -6.569 -1.737 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.525 -3.769 -1.233 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.474 -5.903 0.927 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.745 -4.188 1.166 1.00 0.00 H new ATOM 0 HG LEU A 10 -3.599 -5.939 -0.465 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -5.058 -5.982 1.520 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -3.502 -6.790 1.826 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.795 -5.153 2.460 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.198 -4.104 -0.074 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -3.940 -3.202 0.804 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.744 -3.541 -0.932 1.00 0.00 H new ATOM 111 N CYS A 11 0.759 -3.372 -0.215 1.00 0.00 N ATOM 112 CA CYS A 11 2.164 -3.114 0.076 1.00 0.00 C ATOM 113 C CYS A 11 2.644 -3.971 1.244 1.00 0.00 C ATOM 114 O CYS A 11 1.977 -4.095 2.271 1.00 0.00 O ATOM 115 CB CYS A 11 2.376 -1.633 0.395 1.00 0.00 C ATOM 116 SG CYS A 11 4.020 -1.000 -0.069 1.00 0.00 S ATOM 0 H CYS A 11 0.156 -2.553 -0.139 1.00 0.00 H new ATOM 0 HA CYS A 11 2.747 -3.376 -0.807 1.00 0.00 H new ATOM 0 HB2 CYS A 11 1.614 -1.049 -0.121 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.227 -1.478 1.464 1.00 0.00 H new ATOM 121 N PRO A 12 3.829 -4.578 1.084 1.00 0.00 N ATOM 122 CA PRO A 12 4.426 -5.433 2.114 1.00 0.00 C ATOM 123 C PRO A 12 4.886 -4.639 3.332 1.00 0.00 C ATOM 124 O PRO A 12 5.438 -5.201 4.278 1.00 0.00 O ATOM 125 CB PRO A 12 5.626 -6.062 1.402 1.00 0.00 C ATOM 126 CG PRO A 12 5.977 -5.095 0.325 1.00 0.00 C ATOM 127 CD PRO A 12 4.679 -4.475 -0.114 1.00 0.00 C ATOM 0 HA PRO A 12 3.713 -6.161 2.502 1.00 0.00 H new ATOM 0 HB2 PRO A 12 6.460 -6.210 2.088 1.00 0.00 H new ATOM 0 HB3 PRO A 12 5.374 -7.039 0.990 1.00 0.00 H new ATOM 0 HG2 PRO A 12 6.668 -4.336 0.692 1.00 0.00 H new ATOM 0 HG3 PRO A 12 6.470 -5.599 -0.507 1.00 0.00 H new ATOM 0 HD2 PRO A 12 4.813 -3.439 -0.423 1.00 0.00 H new ATOM 0 HD3 PRO A 12 4.246 -5.007 -0.961 1.00 0.00 H new ATOM 135 N GLN A 13 4.654 -3.331 3.302 1.00 0.00 N ATOM 136 CA GLN A 13 5.045 -2.460 4.405 1.00 0.00 C ATOM 137 C GLN A 13 3.889 -1.556 4.820 1.00 0.00 C ATOM 138 O GLN A 13 3.638 -1.360 6.010 1.00 0.00 O ATOM 139 CB GLN A 13 6.255 -1.613 4.008 1.00 0.00 C ATOM 140 CG GLN A 13 6.109 -0.941 2.652 1.00 0.00 C ATOM 141 CD GLN A 13 7.440 -0.746 1.952 1.00 0.00 C ATOM 142 OE1 GLN A 13 7.644 -1.226 0.837 1.00 0.00 O ATOM 143 NE2 GLN A 13 8.354 -0.037 2.605 1.00 0.00 N ATOM 0 H GLN A 13 4.197 -2.851 2.527 1.00 0.00 H new ATOM 0 HA GLN A 13 5.313 -3.088 5.255 1.00 0.00 H new ATOM 0 HB2 GLN A 13 6.418 -0.848 4.768 1.00 0.00 H new ATOM 0 HB3 GLN A 13 7.143 -2.245 3.997 1.00 0.00 H new ATOM 0 HG2 GLN A 13 5.455 -1.543 2.021 1.00 0.00 H new ATOM 0 HG3 GLN A 13 5.625 0.027 2.781 1.00 0.00 H new ATOM 0 HE21 GLN A 13 8.142 0.342 3.528 1.00 0.00 H new ATOM 0 HE22 GLN A 13 9.268 0.128 2.184 1.00 0.00 H new ATOM 152 N HIS A 14 3.190 -1.006 3.833 1.00 0.00 N ATOM 153 CA HIS A 14 2.060 -0.122 4.096 1.00 0.00 C ATOM 154 C HIS A 14 0.740 -0.879 3.987 1.00 0.00 C ATOM 155 O HIS A 14 -0.303 -0.397 4.430 1.00 0.00 O ATOM 156 CB HIS A 14 2.068 1.055 3.121 1.00 0.00 C ATOM 157 CG HIS A 14 3.343 1.841 3.141 1.00 0.00 C ATOM 158 ND1 HIS A 14 4.218 1.884 2.076 1.00 0.00 N ATOM 159 CD2 HIS A 14 3.888 2.620 4.105 1.00 0.00 C ATOM 160 CE1 HIS A 14 5.247 2.653 2.385 1.00 0.00 C ATOM 161 NE2 HIS A 14 5.071 3.112 3.611 1.00 0.00 N ATOM 0 H HIS A 14 3.386 -1.157 2.843 1.00 0.00 H new ATOM 0 HA HIS A 14 2.158 0.258 5.113 1.00 0.00 H new ATOM 0 HB2 HIS A 14 1.897 0.681 2.112 1.00 0.00 H new ATOM 0 HB3 HIS A 14 1.237 1.719 3.360 1.00 0.00 H new ATOM 0 HD2 HIS A 14 3.470 2.818 5.081 1.00 0.00 H new ATOM 0 HE1 HIS A 14 6.089 2.869 1.744 1.00 0.00 H new ATOM 0 HE2 HIS A 14 5.710 3.731 4.110 1.00 0.00 H new ATOM 169 N HIS A 15 0.792 -2.067 3.393 1.00 0.00 N ATOM 170 CA HIS A 15 -0.399 -2.891 3.226 1.00 0.00 C ATOM 171 C HIS A 15 -1.533 -2.086 2.597 1.00 0.00 C ATOM 172 O HIS A 15 -2.684 -2.183 3.020 1.00 0.00 O ATOM 173 CB HIS A 15 -0.847 -3.458 4.574 1.00 0.00 C ATOM 174 CG HIS A 15 0.234 -4.194 5.303 1.00 0.00 C ATOM 175 ND1 HIS A 15 -0.007 -5.306 6.082 1.00 0.00 N ATOM 176 CD2 HIS A 15 1.567 -3.973 5.368 1.00 0.00 C ATOM 177 CE1 HIS A 15 1.132 -5.736 6.595 1.00 0.00 C ATOM 178 NE2 HIS A 15 2.103 -4.944 6.177 1.00 0.00 N ATOM 0 H HIS A 15 1.646 -2.480 3.019 1.00 0.00 H new ATOM 0 HA HIS A 15 -0.149 -3.716 2.559 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -1.206 -2.642 5.201 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -1.689 -4.131 4.414 1.00 0.00 H new ATOM 0 HD2 HIS A 15 2.109 -3.180 4.875 1.00 0.00 H new ATOM 0 HE1 HIS A 15 1.249 -6.590 7.246 1.00 0.00 H new ATOM 0 HE2 HIS A 15 3.090 -5.038 6.416 1.00 0.00 H new ATOM 186 N GLU A 16 -1.197 -1.291 1.586 1.00 0.00 N ATOM 187 CA GLU A 16 -2.187 -0.469 0.901 1.00 0.00 C ATOM 188 C GLU A 16 -2.411 -0.962 -0.526 1.00 0.00 C ATOM 189 O GLU A 16 -1.478 -1.405 -1.195 1.00 0.00 O ATOM 190 CB GLU A 16 -1.741 0.995 0.882 1.00 0.00 C ATOM 191 CG GLU A 16 -1.580 1.600 2.266 1.00 0.00 C ATOM 192 CD GLU A 16 -2.835 1.472 3.108 1.00 0.00 C ATOM 193 OE1 GLU A 16 -3.729 2.333 2.976 1.00 0.00 O ATOM 194 OE2 GLU A 16 -2.921 0.510 3.900 1.00 0.00 O ATOM 0 H GLU A 16 -0.248 -1.199 1.224 1.00 0.00 H new ATOM 0 HA GLU A 16 -3.128 -0.548 1.446 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -0.793 1.070 0.349 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -2.469 1.581 0.321 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -0.752 1.111 2.778 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -1.317 2.653 2.170 1.00 0.00 H new ATOM 201 N ALA A 17 -3.656 -0.881 -0.985 1.00 0.00 N ATOM 202 CA ALA A 17 -4.003 -1.318 -2.332 1.00 0.00 C ATOM 203 C ALA A 17 -2.926 -0.917 -3.334 1.00 0.00 C ATOM 204 O ALA A 17 -2.711 0.269 -3.589 1.00 0.00 O ATOM 205 CB ALA A 17 -5.350 -0.741 -2.743 1.00 0.00 C ATOM 0 H ALA A 17 -4.440 -0.517 -0.444 1.00 0.00 H new ATOM 0 HA ALA A 17 -4.071 -2.406 -2.328 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -5.597 -1.075 -3.751 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -6.119 -1.082 -2.049 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -5.301 0.348 -2.724 1.00 0.00 H new ATOM 211 N LEU A 18 -2.250 -1.912 -3.898 1.00 0.00 N ATOM 212 CA LEU A 18 -1.194 -1.663 -4.873 1.00 0.00 C ATOM 213 C LEU A 18 -1.781 -1.367 -6.249 1.00 0.00 C ATOM 214 O LEU A 18 -2.453 -2.210 -6.843 1.00 0.00 O ATOM 215 CB LEU A 18 -0.254 -2.867 -4.955 1.00 0.00 C ATOM 216 CG LEU A 18 0.444 -3.264 -3.654 1.00 0.00 C ATOM 217 CD1 LEU A 18 1.138 -4.608 -3.808 1.00 0.00 C ATOM 218 CD2 LEU A 18 1.440 -2.192 -3.234 1.00 0.00 C ATOM 0 H LEU A 18 -2.414 -2.898 -3.697 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.629 -0.791 -4.545 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.824 -3.724 -5.314 1.00 0.00 H new ATOM 0 HB3 LEU A 18 0.510 -2.656 -5.704 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.311 -3.356 -2.873 1.00 0.00 H new ATOM 0 HD11 LEU A 18 1.629 -4.873 -2.872 1.00 0.00 H new ATOM 0 HD12 LEU A 18 0.402 -5.371 -4.061 1.00 0.00 H new ATOM 0 HD13 LEU A 18 1.882 -4.545 -4.602 1.00 0.00 H new ATOM 0 HD21 LEU A 18 1.927 -2.492 -2.306 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.191 -2.067 -4.014 1.00 0.00 H new ATOM 0 HD23 LEU A 18 0.916 -1.249 -3.080 1.00 0.00 H new ATOM 230 N SER A 19 -1.520 -0.164 -6.752 1.00 0.00 N ATOM 231 CA SER A 19 -2.024 0.244 -8.058 1.00 0.00 C ATOM 232 C SER A 19 -0.877 0.633 -8.986 1.00 0.00 C ATOM 233 O SER A 19 -0.947 0.427 -10.198 1.00 0.00 O ATOM 234 CB SER A 19 -2.995 1.417 -7.910 1.00 0.00 C ATOM 235 OG SER A 19 -4.322 0.960 -7.716 1.00 0.00 O ATOM 0 H SER A 19 -0.963 0.545 -6.275 1.00 0.00 H new ATOM 0 HA SER A 19 -2.552 -0.603 -8.497 1.00 0.00 H new ATOM 0 HB2 SER A 19 -2.694 2.038 -7.066 1.00 0.00 H new ATOM 0 HB3 SER A 19 -2.950 2.045 -8.800 1.00 0.00 H new ATOM 0 HG SER A 19 -4.922 1.729 -7.623 1.00 0.00 H new ATOM 241 N LEU A 20 0.178 1.195 -8.407 1.00 0.00 N ATOM 242 CA LEU A 20 1.342 1.613 -9.181 1.00 0.00 C ATOM 243 C LEU A 20 2.436 0.551 -9.136 1.00 0.00 C ATOM 244 O LEU A 20 2.421 -0.335 -8.281 1.00 0.00 O ATOM 245 CB LEU A 20 1.882 2.942 -8.649 1.00 0.00 C ATOM 246 CG LEU A 20 0.922 4.130 -8.712 1.00 0.00 C ATOM 247 CD1 LEU A 20 1.255 5.143 -7.627 1.00 0.00 C ATOM 248 CD2 LEU A 20 0.971 4.783 -10.085 1.00 0.00 C ATOM 0 H LEU A 20 0.252 1.372 -7.405 1.00 0.00 H new ATOM 0 HA LEU A 20 1.031 1.743 -10.218 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.184 2.799 -7.611 1.00 0.00 H new ATOM 0 HB3 LEU A 20 2.781 3.197 -9.210 1.00 0.00 H new ATOM 0 HG LEU A 20 -0.090 3.764 -8.541 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.561 5.982 -7.687 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.169 4.670 -6.649 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.274 5.504 -7.767 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.281 5.627 -10.111 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.983 5.135 -10.284 1.00 0.00 H new ATOM 0 HD23 LEU A 20 0.684 4.056 -10.844 1.00 0.00 H new ATOM 260 N PHE A 21 3.386 0.648 -10.060 1.00 0.00 N ATOM 261 CA PHE A 21 4.489 -0.303 -10.125 1.00 0.00 C ATOM 262 C PHE A 21 5.800 0.406 -10.451 1.00 0.00 C ATOM 263 O PHE A 21 5.847 1.285 -11.312 1.00 0.00 O ATOM 264 CB PHE A 21 4.202 -1.378 -11.175 1.00 0.00 C ATOM 265 CG PHE A 21 5.407 -2.198 -11.538 1.00 0.00 C ATOM 266 CD1 PHE A 21 5.785 -3.281 -10.760 1.00 0.00 C ATOM 267 CD2 PHE A 21 6.162 -1.887 -12.657 1.00 0.00 C ATOM 268 CE1 PHE A 21 6.893 -4.038 -11.091 1.00 0.00 C ATOM 269 CE2 PHE A 21 7.271 -2.640 -12.994 1.00 0.00 C ATOM 270 CZ PHE A 21 7.637 -3.716 -12.209 1.00 0.00 C ATOM 0 H PHE A 21 3.414 1.376 -10.774 1.00 0.00 H new ATOM 0 HA PHE A 21 4.586 -0.776 -9.148 1.00 0.00 H new ATOM 0 HB2 PHE A 21 3.421 -2.040 -10.801 1.00 0.00 H new ATOM 0 HB3 PHE A 21 3.812 -0.901 -12.074 1.00 0.00 H new ATOM 0 HD1 PHE A 21 5.207 -3.536 -9.884 1.00 0.00 H new ATOM 0 HD2 PHE A 21 5.881 -1.046 -13.274 1.00 0.00 H new ATOM 0 HE1 PHE A 21 7.176 -4.880 -10.477 1.00 0.00 H new ATOM 0 HE2 PHE A 21 7.850 -2.387 -13.870 1.00 0.00 H new ATOM 0 HZ PHE A 21 8.504 -4.305 -12.469 1.00 0.00 H new ATOM 280 N CYS A 22 6.865 0.017 -9.758 1.00 0.00 N ATOM 281 CA CYS A 22 8.178 0.614 -9.971 1.00 0.00 C ATOM 282 C CYS A 22 9.035 -0.266 -10.875 1.00 0.00 C ATOM 283 O CYS A 22 9.223 -1.454 -10.607 1.00 0.00 O ATOM 284 CB CYS A 22 8.886 0.832 -8.633 1.00 0.00 C ATOM 285 SG CYS A 22 10.481 1.701 -8.768 1.00 0.00 S ATOM 0 H CYS A 22 6.844 -0.710 -9.043 1.00 0.00 H new ATOM 0 HA CYS A 22 8.036 1.578 -10.460 1.00 0.00 H new ATOM 0 HB2 CYS A 22 8.229 1.401 -7.975 1.00 0.00 H new ATOM 0 HB3 CYS A 22 9.051 -0.136 -8.159 1.00 0.00 H new ATOM 290 N TYR A 23 9.554 0.323 -11.946 1.00 0.00 N ATOM 291 CA TYR A 23 10.390 -0.407 -12.891 1.00 0.00 C ATOM 292 C TYR A 23 11.827 -0.501 -12.388 1.00 0.00 C ATOM 293 O TYR A 23 12.544 -1.452 -12.698 1.00 0.00 O ATOM 294 CB TYR A 23 10.361 0.272 -14.262 1.00 0.00 C ATOM 295 CG TYR A 23 9.315 -0.294 -15.196 1.00 0.00 C ATOM 296 CD1 TYR A 23 7.989 0.112 -15.112 1.00 0.00 C ATOM 297 CD2 TYR A 23 9.652 -1.234 -16.161 1.00 0.00 C ATOM 298 CE1 TYR A 23 7.029 -0.402 -15.963 1.00 0.00 C ATOM 299 CE2 TYR A 23 8.700 -1.753 -17.016 1.00 0.00 C ATOM 300 CZ TYR A 23 7.390 -1.334 -16.913 1.00 0.00 C ATOM 301 OH TYR A 23 6.438 -1.849 -17.763 1.00 0.00 O ATOM 0 H TYR A 23 9.410 1.305 -12.182 1.00 0.00 H new ATOM 0 HA TYR A 23 9.990 -1.417 -12.985 1.00 0.00 H new ATOM 0 HB2 TYR A 23 10.177 1.338 -14.126 1.00 0.00 H new ATOM 0 HB3 TYR A 23 11.342 0.175 -14.727 1.00 0.00 H new ATOM 0 HD1 TYR A 23 7.703 0.842 -14.369 1.00 0.00 H new ATOM 0 HD2 TYR A 23 10.677 -1.565 -16.244 1.00 0.00 H new ATOM 0 HE1 TYR A 23 6.002 -0.076 -15.884 1.00 0.00 H new ATOM 0 HE2 TYR A 23 8.980 -2.483 -17.761 1.00 0.00 H new ATOM 0 HH TYR A 23 6.857 -2.492 -18.372 1.00 0.00 H new ATOM 311 N GLU A 24 12.241 0.495 -11.610 1.00 0.00 N ATOM 312 CA GLU A 24 13.592 0.525 -11.063 1.00 0.00 C ATOM 313 C GLU A 24 13.800 -0.608 -10.062 1.00 0.00 C ATOM 314 O GLU A 24 14.876 -1.202 -9.996 1.00 0.00 O ATOM 315 CB GLU A 24 13.863 1.872 -10.389 1.00 0.00 C ATOM 316 CG GLU A 24 14.293 2.961 -11.358 1.00 0.00 C ATOM 317 CD GLU A 24 15.342 2.485 -12.344 1.00 0.00 C ATOM 318 OE1 GLU A 24 16.368 1.933 -11.896 1.00 0.00 O ATOM 319 OE2 GLU A 24 15.137 2.665 -13.562 1.00 0.00 O ATOM 0 H GLU A 24 11.660 1.291 -11.345 1.00 0.00 H new ATOM 0 HA GLU A 24 14.293 0.391 -11.887 1.00 0.00 H new ATOM 0 HB2 GLU A 24 12.962 2.196 -9.868 1.00 0.00 H new ATOM 0 HB3 GLU A 24 14.639 1.742 -9.634 1.00 0.00 H new ATOM 0 HG2 GLU A 24 13.421 3.319 -11.906 1.00 0.00 H new ATOM 0 HG3 GLU A 24 14.686 3.808 -10.796 1.00 0.00 H new ATOM 326 N ASP A 25 12.763 -0.900 -9.285 1.00 0.00 N ATOM 327 CA ASP A 25 12.831 -1.962 -8.288 1.00 0.00 C ATOM 328 C ASP A 25 12.000 -3.167 -8.719 1.00 0.00 C ATOM 329 O ASP A 25 11.690 -4.040 -7.909 1.00 0.00 O ATOM 330 CB ASP A 25 12.342 -1.449 -6.932 1.00 0.00 C ATOM 331 CG ASP A 25 13.268 -0.405 -6.340 1.00 0.00 C ATOM 332 OD1 ASP A 25 14.211 -0.791 -5.619 1.00 0.00 O ATOM 333 OD2 ASP A 25 13.049 0.797 -6.597 1.00 0.00 O ATOM 0 H ASP A 25 11.866 -0.417 -9.326 1.00 0.00 H new ATOM 0 HA ASP A 25 13.871 -2.275 -8.197 1.00 0.00 H new ATOM 0 HB2 ASP A 25 11.345 -1.023 -7.046 1.00 0.00 H new ATOM 0 HB3 ASP A 25 12.254 -2.287 -6.240 1.00 0.00 H new ATOM 338 N GLN A 26 11.644 -3.206 -9.999 1.00 0.00 N ATOM 339 CA GLN A 26 10.848 -4.303 -10.536 1.00 0.00 C ATOM 340 C GLN A 26 9.860 -4.820 -9.496 1.00 0.00 C ATOM 341 O GLN A 26 9.656 -6.026 -9.366 1.00 0.00 O ATOM 342 CB GLN A 26 11.758 -5.441 -11.002 1.00 0.00 C ATOM 343 CG GLN A 26 12.158 -5.339 -12.466 1.00 0.00 C ATOM 344 CD GLN A 26 12.888 -4.049 -12.783 1.00 0.00 C ATOM 345 OE1 GLN A 26 13.637 -3.527 -11.957 1.00 0.00 O ATOM 346 NE2 GLN A 26 12.673 -3.527 -13.985 1.00 0.00 N ATOM 0 H GLN A 26 11.894 -2.491 -10.683 1.00 0.00 H new ATOM 0 HA GLN A 26 10.284 -3.925 -11.389 1.00 0.00 H new ATOM 0 HB2 GLN A 26 12.658 -5.450 -10.388 1.00 0.00 H new ATOM 0 HB3 GLN A 26 11.250 -6.392 -10.838 1.00 0.00 H new ATOM 0 HG2 GLN A 26 12.795 -6.185 -12.725 1.00 0.00 H new ATOM 0 HG3 GLN A 26 11.266 -5.409 -13.088 1.00 0.00 H new ATOM 0 HE21 GLN A 26 12.044 -3.993 -14.639 1.00 0.00 H new ATOM 0 HE22 GLN A 26 13.137 -2.660 -14.255 1.00 0.00 H new ATOM 355 N GLU A 27 9.251 -3.898 -8.757 1.00 0.00 N ATOM 356 CA GLU A 27 8.285 -4.262 -7.726 1.00 0.00 C ATOM 357 C GLU A 27 7.074 -3.335 -7.763 1.00 0.00 C ATOM 358 O GLU A 27 7.030 -2.385 -8.545 1.00 0.00 O ATOM 359 CB GLU A 27 8.938 -4.212 -6.343 1.00 0.00 C ATOM 360 CG GLU A 27 9.768 -5.442 -6.017 1.00 0.00 C ATOM 361 CD GLU A 27 8.919 -6.679 -5.801 1.00 0.00 C ATOM 362 OE1 GLU A 27 7.735 -6.530 -5.432 1.00 0.00 O ATOM 363 OE2 GLU A 27 9.438 -7.797 -6.002 1.00 0.00 O ATOM 0 H GLU A 27 9.409 -2.895 -8.853 1.00 0.00 H new ATOM 0 HA GLU A 27 7.948 -5.279 -7.924 1.00 0.00 H new ATOM 0 HB2 GLU A 27 9.574 -3.329 -6.282 1.00 0.00 H new ATOM 0 HB3 GLU A 27 8.161 -4.098 -5.587 1.00 0.00 H new ATOM 0 HG2 GLU A 27 10.472 -5.626 -6.829 1.00 0.00 H new ATOM 0 HG3 GLU A 27 10.358 -5.250 -5.121 1.00 0.00 H new ATOM 370 N ALA A 28 6.093 -3.617 -6.912 1.00 0.00 N ATOM 371 CA ALA A 28 4.882 -2.808 -6.846 1.00 0.00 C ATOM 372 C ALA A 28 4.923 -1.856 -5.656 1.00 0.00 C ATOM 373 O ALA A 28 5.514 -2.164 -4.621 1.00 0.00 O ATOM 374 CB ALA A 28 3.654 -3.703 -6.767 1.00 0.00 C ATOM 0 H ALA A 28 6.113 -4.400 -6.258 1.00 0.00 H new ATOM 0 HA ALA A 28 4.824 -2.209 -7.755 1.00 0.00 H new ATOM 0 HB1 ALA A 28 2.757 -3.086 -6.718 1.00 0.00 H new ATOM 0 HB2 ALA A 28 3.610 -4.339 -7.651 1.00 0.00 H new ATOM 0 HB3 ALA A 28 3.715 -4.326 -5.875 1.00 0.00 H new ATOM 380 N VAL A 29 4.292 -0.696 -5.811 1.00 0.00 N ATOM 381 CA VAL A 29 4.256 0.302 -4.748 1.00 0.00 C ATOM 382 C VAL A 29 2.836 0.806 -4.516 1.00 0.00 C ATOM 383 O VAL A 29 1.928 0.521 -5.297 1.00 0.00 O ATOM 384 CB VAL A 29 5.167 1.501 -5.073 1.00 0.00 C ATOM 385 CG1 VAL A 29 6.628 1.076 -5.075 1.00 0.00 C ATOM 386 CG2 VAL A 29 4.781 2.116 -6.410 1.00 0.00 C ATOM 0 H VAL A 29 3.799 -0.424 -6.662 1.00 0.00 H new ATOM 0 HA VAL A 29 4.618 -0.186 -3.843 1.00 0.00 H new ATOM 0 HB VAL A 29 5.034 2.257 -4.299 1.00 0.00 H new ATOM 0 HG11 VAL A 29 7.257 1.936 -5.306 1.00 0.00 H new ATOM 0 HG12 VAL A 29 6.895 0.685 -4.093 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.781 0.302 -5.827 1.00 0.00 H new ATOM 0 HG21 VAL A 29 5.435 2.962 -6.624 1.00 0.00 H new ATOM 0 HG22 VAL A 29 4.884 1.369 -7.197 1.00 0.00 H new ATOM 0 HG23 VAL A 29 3.747 2.458 -6.368 1.00 0.00 H new ATOM 396 N CYS A 30 2.650 1.557 -3.435 1.00 0.00 N ATOM 397 CA CYS A 30 1.341 2.102 -3.098 1.00 0.00 C ATOM 398 C CYS A 30 1.353 3.626 -3.160 1.00 0.00 C ATOM 399 O CYS A 30 2.402 4.242 -3.356 1.00 0.00 O ATOM 400 CB CYS A 30 0.918 1.641 -1.702 1.00 0.00 C ATOM 401 SG CYS A 30 1.994 2.245 -0.362 1.00 0.00 S ATOM 0 H CYS A 30 3.390 1.802 -2.777 1.00 0.00 H new ATOM 0 HA CYS A 30 0.622 1.732 -3.829 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.102 1.976 -1.514 1.00 0.00 H new ATOM 0 HB3 CYS A 30 0.904 0.551 -1.679 1.00 0.00 H new ATOM 406 N LEU A 31 0.181 4.229 -2.993 1.00 0.00 N ATOM 407 CA LEU A 31 0.056 5.682 -3.030 1.00 0.00 C ATOM 408 C LEU A 31 1.010 6.336 -2.035 1.00 0.00 C ATOM 409 O LEU A 31 1.529 7.425 -2.282 1.00 0.00 O ATOM 410 CB LEU A 31 -1.383 6.098 -2.722 1.00 0.00 C ATOM 411 CG LEU A 31 -1.785 6.085 -1.247 1.00 0.00 C ATOM 412 CD1 LEU A 31 -2.803 7.178 -0.961 1.00 0.00 C ATOM 413 CD2 LEU A 31 -2.338 4.723 -0.856 1.00 0.00 C ATOM 0 H LEU A 31 -0.696 3.734 -2.831 1.00 0.00 H new ATOM 0 HA LEU A 31 0.318 6.019 -4.033 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -1.540 7.104 -3.112 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -2.056 5.436 -3.267 1.00 0.00 H new ATOM 0 HG LEU A 31 -0.896 6.279 -0.647 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -3.077 7.153 0.094 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -2.371 8.150 -1.201 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -3.692 7.016 -1.571 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -2.619 4.733 0.197 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -3.215 4.498 -1.463 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -1.577 3.960 -1.021 1.00 0.00 H new ATOM 425 N ILE A 32 1.238 5.664 -0.912 1.00 0.00 N ATOM 426 CA ILE A 32 2.132 6.178 0.118 1.00 0.00 C ATOM 427 C ILE A 32 3.581 6.167 -0.357 1.00 0.00 C ATOM 428 O ILE A 32 4.299 7.158 -0.219 1.00 0.00 O ATOM 429 CB ILE A 32 2.023 5.360 1.418 1.00 0.00 C ATOM 430 CG1 ILE A 32 0.618 5.489 2.011 1.00 0.00 C ATOM 431 CG2 ILE A 32 3.072 5.817 2.421 1.00 0.00 C ATOM 432 CD1 ILE A 32 0.415 4.669 3.266 1.00 0.00 C ATOM 0 H ILE A 32 0.816 4.762 -0.692 1.00 0.00 H new ATOM 0 HA ILE A 32 1.825 7.205 0.318 1.00 0.00 H new ATOM 0 HB ILE A 32 2.204 4.310 1.186 1.00 0.00 H new ATOM 0 HG12 ILE A 32 0.422 6.537 2.236 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -0.113 5.181 1.263 1.00 0.00 H new ATOM 0 HG21 ILE A 32 2.982 5.229 3.335 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.066 5.678 1.996 1.00 0.00 H new ATOM 0 HG23 ILE A 32 2.920 6.871 2.651 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -0.602 4.809 3.631 1.00 0.00 H new ATOM 0 HD12 ILE A 32 0.579 3.615 3.042 1.00 0.00 H new ATOM 0 HD13 ILE A 32 1.122 4.992 4.030 1.00 0.00 H new ATOM 444 N CYS A 33 4.005 5.040 -0.919 1.00 0.00 N ATOM 445 CA CYS A 33 5.368 4.898 -1.416 1.00 0.00 C ATOM 446 C CYS A 33 5.684 5.974 -2.451 1.00 0.00 C ATOM 447 O CYS A 33 6.722 6.631 -2.382 1.00 0.00 O ATOM 448 CB CYS A 33 5.568 3.511 -2.029 1.00 0.00 C ATOM 449 SG CYS A 33 5.839 2.189 -0.805 1.00 0.00 S ATOM 0 H CYS A 33 3.423 4.211 -1.042 1.00 0.00 H new ATOM 0 HA CYS A 33 6.050 5.017 -0.574 1.00 0.00 H new ATOM 0 HB2 CYS A 33 4.693 3.261 -2.630 1.00 0.00 H new ATOM 0 HB3 CYS A 33 6.421 3.545 -2.707 1.00 0.00 H new ATOM 454 N ALA A 34 4.781 6.149 -3.410 1.00 0.00 N ATOM 455 CA ALA A 34 4.961 7.146 -4.458 1.00 0.00 C ATOM 456 C ALA A 34 5.313 8.506 -3.866 1.00 0.00 C ATOM 457 O ALA A 34 6.366 9.070 -4.165 1.00 0.00 O ATOM 458 CB ALA A 34 3.706 7.248 -5.311 1.00 0.00 C ATOM 0 H ALA A 34 3.916 5.613 -3.483 1.00 0.00 H new ATOM 0 HA ALA A 34 5.791 6.828 -5.090 1.00 0.00 H new ATOM 0 HB1 ALA A 34 3.855 7.996 -6.089 1.00 0.00 H new ATOM 0 HB2 ALA A 34 3.499 6.282 -5.771 1.00 0.00 H new ATOM 0 HB3 ALA A 34 2.863 7.539 -4.684 1.00 0.00 H new ATOM 464 N ILE A 35 4.425 9.029 -3.026 1.00 0.00 N ATOM 465 CA ILE A 35 4.643 10.323 -2.393 1.00 0.00 C ATOM 466 C ILE A 35 5.838 10.278 -1.446 1.00 0.00 C ATOM 467 O ILE A 35 6.453 11.304 -1.157 1.00 0.00 O ATOM 468 CB ILE A 35 3.399 10.783 -1.610 1.00 0.00 C ATOM 469 CG1 ILE A 35 3.084 9.796 -0.485 1.00 0.00 C ATOM 470 CG2 ILE A 35 2.208 10.927 -2.545 1.00 0.00 C ATOM 471 CD1 ILE A 35 2.050 10.306 0.495 1.00 0.00 C ATOM 0 H ILE A 35 3.548 8.576 -2.769 1.00 0.00 H new ATOM 0 HA ILE A 35 4.843 11.036 -3.193 1.00 0.00 H new ATOM 0 HB ILE A 35 3.607 11.756 -1.166 1.00 0.00 H new ATOM 0 HG12 ILE A 35 2.730 8.862 -0.921 1.00 0.00 H new ATOM 0 HG13 ILE A 35 4.003 9.568 0.055 1.00 0.00 H new ATOM 0 HG21 ILE A 35 1.337 11.253 -1.977 1.00 0.00 H new ATOM 0 HG22 ILE A 35 2.436 11.665 -3.314 1.00 0.00 H new ATOM 0 HG23 ILE A 35 1.996 9.967 -3.015 1.00 0.00 H new ATOM 0 HD11 ILE A 35 1.877 9.554 1.265 1.00 0.00 H new ATOM 0 HD12 ILE A 35 2.410 11.224 0.959 1.00 0.00 H new ATOM 0 HD13 ILE A 35 1.117 10.507 -0.032 1.00 0.00 H new ATOM 483 N SER A 36 6.162 9.081 -0.968 1.00 0.00 N ATOM 484 CA SER A 36 7.282 8.901 -0.053 1.00 0.00 C ATOM 485 C SER A 36 8.611 9.121 -0.770 1.00 0.00 C ATOM 486 O SER A 36 8.711 8.946 -1.984 1.00 0.00 O ATOM 487 CB SER A 36 7.247 7.500 0.561 1.00 0.00 C ATOM 488 OG SER A 36 6.501 7.489 1.765 1.00 0.00 O ATOM 0 H SER A 36 5.664 8.221 -1.200 1.00 0.00 H new ATOM 0 HA SER A 36 7.191 9.641 0.742 1.00 0.00 H new ATOM 0 HB2 SER A 36 6.808 6.799 -0.149 1.00 0.00 H new ATOM 0 HB3 SER A 36 8.264 7.160 0.757 1.00 0.00 H new ATOM 0 HG SER A 36 5.547 7.399 1.558 1.00 0.00 H new ATOM 494 N HIS A 37 9.630 9.508 -0.009 1.00 0.00 N ATOM 495 CA HIS A 37 10.954 9.752 -0.570 1.00 0.00 C ATOM 496 C HIS A 37 11.703 8.440 -0.786 1.00 0.00 C ATOM 497 O HIS A 37 12.865 8.306 -0.401 1.00 0.00 O ATOM 498 CB HIS A 37 11.761 10.668 0.351 1.00 0.00 C ATOM 499 CG HIS A 37 12.762 11.514 -0.374 1.00 0.00 C ATOM 500 ND1 HIS A 37 14.124 11.340 -0.250 1.00 0.00 N ATOM 501 CD2 HIS A 37 12.592 12.544 -1.235 1.00 0.00 C ATOM 502 CE1 HIS A 37 14.749 12.228 -1.003 1.00 0.00 C ATOM 503 NE2 HIS A 37 13.842 12.970 -1.612 1.00 0.00 N ATOM 0 H HIS A 37 9.564 9.659 0.998 1.00 0.00 H new ATOM 0 HA HIS A 37 10.827 10.241 -1.536 1.00 0.00 H new ATOM 0 HB2 HIS A 37 11.076 11.317 0.896 1.00 0.00 H new ATOM 0 HB3 HIS A 37 12.280 10.059 1.091 1.00 0.00 H new ATOM 0 HD2 HIS A 37 11.649 12.955 -1.564 1.00 0.00 H new ATOM 0 HE1 HIS A 37 15.820 12.330 -1.103 1.00 0.00 H new ATOM 0 HE2 HIS A 37 14.038 13.735 -2.257 1.00 0.00 H new ATOM 511 N THR A 38 11.030 7.474 -1.402 1.00 0.00 N ATOM 512 CA THR A 38 11.631 6.173 -1.667 1.00 0.00 C ATOM 513 C THR A 38 11.442 5.767 -3.125 1.00 0.00 C ATOM 514 O THR A 38 12.394 5.365 -3.795 1.00 0.00 O ATOM 515 CB THR A 38 11.030 5.082 -0.761 1.00 0.00 C ATOM 516 OG1 THR A 38 10.882 5.581 0.574 1.00 0.00 O ATOM 517 CG2 THR A 38 11.912 3.842 -0.749 1.00 0.00 C ATOM 0 H THR A 38 10.068 7.568 -1.727 1.00 0.00 H new ATOM 0 HA THR A 38 12.696 6.267 -1.453 1.00 0.00 H new ATOM 0 HB THR A 38 10.052 4.809 -1.158 1.00 0.00 H new ATOM 0 HG1 THR A 38 10.498 4.882 1.144 1.00 0.00 H new ATOM 0 HG21 THR A 38 11.467 3.085 -0.103 1.00 0.00 H new ATOM 0 HG22 THR A 38 12.000 3.448 -1.762 1.00 0.00 H new ATOM 0 HG23 THR A 38 12.902 4.103 -0.374 1.00 0.00 H new ATOM 525 N HIS A 39 10.209 5.875 -3.610 1.00 0.00 N ATOM 526 CA HIS A 39 9.897 5.520 -4.989 1.00 0.00 C ATOM 527 C HIS A 39 9.225 6.684 -5.711 1.00 0.00 C ATOM 528 O HIS A 39 8.328 6.484 -6.531 1.00 0.00 O ATOM 529 CB HIS A 39 8.991 4.288 -5.029 1.00 0.00 C ATOM 530 CG HIS A 39 9.649 3.044 -4.517 1.00 0.00 C ATOM 531 ND1 HIS A 39 10.653 2.389 -5.198 1.00 0.00 N ATOM 532 CD2 HIS A 39 9.443 2.337 -3.381 1.00 0.00 C ATOM 533 CE1 HIS A 39 11.035 1.331 -4.505 1.00 0.00 C ATOM 534 NE2 HIS A 39 10.316 1.277 -3.398 1.00 0.00 N ATOM 0 H HIS A 39 9.410 6.205 -3.068 1.00 0.00 H new ATOM 0 HA HIS A 39 10.832 5.290 -5.499 1.00 0.00 H new ATOM 0 HB2 HIS A 39 8.097 4.486 -4.438 1.00 0.00 H new ATOM 0 HB3 HIS A 39 8.664 4.120 -6.055 1.00 0.00 H new ATOM 0 HD2 HIS A 39 8.726 2.564 -2.606 1.00 0.00 H new ATOM 0 HE1 HIS A 39 11.804 0.630 -4.794 1.00 0.00 H new ATOM 0 HE2 HIS A 39 10.396 0.564 -2.673 1.00 0.00 H new ATOM 542 N ARG A 40 9.663 7.899 -5.400 1.00 0.00 N ATOM 543 CA ARG A 40 9.102 9.095 -6.017 1.00 0.00 C ATOM 544 C ARG A 40 9.704 9.325 -7.401 1.00 0.00 C ATOM 545 O ARG A 40 8.994 9.315 -8.406 1.00 0.00 O ATOM 546 CB ARG A 40 9.351 10.317 -5.131 1.00 0.00 C ATOM 547 CG ARG A 40 8.270 11.380 -5.242 1.00 0.00 C ATOM 548 CD ARG A 40 8.512 12.524 -4.270 1.00 0.00 C ATOM 549 NE ARG A 40 7.911 13.772 -4.733 1.00 0.00 N ATOM 550 CZ ARG A 40 6.657 14.124 -4.472 1.00 0.00 C ATOM 551 NH1 ARG A 40 5.877 13.328 -3.755 1.00 0.00 N ATOM 552 NH2 ARG A 40 6.182 15.276 -4.928 1.00 0.00 N ATOM 0 H ARG A 40 10.405 8.082 -4.724 1.00 0.00 H new ATOM 0 HA ARG A 40 8.028 8.948 -6.126 1.00 0.00 H new ATOM 0 HB2 ARG A 40 9.425 9.993 -4.093 1.00 0.00 H new ATOM 0 HB3 ARG A 40 10.312 10.758 -5.397 1.00 0.00 H new ATOM 0 HG2 ARG A 40 8.242 11.767 -6.261 1.00 0.00 H new ATOM 0 HG3 ARG A 40 7.296 10.932 -5.044 1.00 0.00 H new ATOM 0 HD2 ARG A 40 8.101 12.264 -3.294 1.00 0.00 H new ATOM 0 HD3 ARG A 40 9.584 12.666 -4.137 1.00 0.00 H new ATOM 0 HE ARG A 40 8.485 14.408 -5.287 1.00 0.00 H new ATOM 0 HH11 ARG A 40 6.239 12.442 -3.402 1.00 0.00 H new ATOM 0 HH12 ARG A 40 4.915 13.601 -3.556 1.00 0.00 H new ATOM 0 HH21 ARG A 40 6.780 15.892 -5.479 1.00 0.00 H new ATOM 0 HH22 ARG A 40 5.219 15.546 -4.727 1.00 0.00 H new ATOM 566 N ALA A 41 11.015 9.534 -7.443 1.00 0.00 N ATOM 567 CA ALA A 41 11.712 9.766 -8.702 1.00 0.00 C ATOM 568 C ALA A 41 11.709 8.512 -9.570 1.00 0.00 C ATOM 569 O ALA A 41 11.503 8.585 -10.782 1.00 0.00 O ATOM 570 CB ALA A 41 13.139 10.225 -8.439 1.00 0.00 C ATOM 0 H ALA A 41 11.616 9.547 -6.619 1.00 0.00 H new ATOM 0 HA ALA A 41 11.183 10.551 -9.242 1.00 0.00 H new ATOM 0 HB1 ALA A 41 13.647 10.394 -9.388 1.00 0.00 H new ATOM 0 HB2 ALA A 41 13.123 11.152 -7.865 1.00 0.00 H new ATOM 0 HB3 ALA A 41 13.670 9.458 -7.875 1.00 0.00 H new ATOM 576 N HIS A 42 11.939 7.363 -8.943 1.00 0.00 N ATOM 577 CA HIS A 42 11.963 6.093 -9.659 1.00 0.00 C ATOM 578 C HIS A 42 10.851 6.036 -10.702 1.00 0.00 C ATOM 579 O HIS A 42 9.877 6.786 -10.628 1.00 0.00 O ATOM 580 CB HIS A 42 11.818 4.928 -8.679 1.00 0.00 C ATOM 581 CG HIS A 42 13.091 4.582 -7.968 1.00 0.00 C ATOM 582 ND1 HIS A 42 13.246 3.436 -7.218 1.00 0.00 N ATOM 583 CD2 HIS A 42 14.272 5.238 -7.898 1.00 0.00 C ATOM 584 CE1 HIS A 42 14.467 3.403 -6.715 1.00 0.00 C ATOM 585 NE2 HIS A 42 15.111 4.485 -7.114 1.00 0.00 N ATOM 0 H HIS A 42 12.111 7.285 -7.941 1.00 0.00 H new ATOM 0 HA HIS A 42 12.922 6.011 -10.171 1.00 0.00 H new ATOM 0 HB2 HIS A 42 11.055 5.177 -7.941 1.00 0.00 H new ATOM 0 HB3 HIS A 42 11.463 4.051 -9.220 1.00 0.00 H new ATOM 0 HD2 HIS A 42 14.511 6.179 -8.371 1.00 0.00 H new ATOM 0 HE1 HIS A 42 14.870 2.624 -6.085 1.00 0.00 H new ATOM 0 HE2 HIS A 42 16.075 4.723 -6.878 1.00 0.00 H new ATOM 593 N THR A 43 11.003 5.143 -11.675 1.00 0.00 N ATOM 594 CA THR A 43 10.014 4.990 -12.734 1.00 0.00 C ATOM 595 C THR A 43 8.767 4.278 -12.222 1.00 0.00 C ATOM 596 O THR A 43 8.827 3.122 -11.803 1.00 0.00 O ATOM 597 CB THR A 43 10.587 4.204 -13.928 1.00 0.00 C ATOM 598 OG1 THR A 43 11.591 3.288 -13.476 1.00 0.00 O ATOM 599 CG2 THR A 43 11.182 5.148 -14.962 1.00 0.00 C ATOM 0 H THR A 43 11.803 4.514 -11.751 1.00 0.00 H new ATOM 0 HA THR A 43 9.746 5.994 -13.065 1.00 0.00 H new ATOM 0 HB THR A 43 9.773 3.648 -14.393 1.00 0.00 H new ATOM 0 HG1 THR A 43 11.949 2.791 -14.241 1.00 0.00 H new ATOM 0 HG21 THR A 43 11.580 4.570 -15.796 1.00 0.00 H new ATOM 0 HG22 THR A 43 10.408 5.824 -15.326 1.00 0.00 H new ATOM 0 HG23 THR A 43 11.985 5.728 -14.506 1.00 0.00 H new ATOM 607 N VAL A 44 7.636 4.975 -12.260 1.00 0.00 N ATOM 608 CA VAL A 44 6.373 4.409 -11.802 1.00 0.00 C ATOM 609 C VAL A 44 5.316 4.462 -12.900 1.00 0.00 C ATOM 610 O VAL A 44 5.203 5.454 -13.620 1.00 0.00 O ATOM 611 CB VAL A 44 5.844 5.148 -10.559 1.00 0.00 C ATOM 612 CG1 VAL A 44 4.508 4.568 -10.120 1.00 0.00 C ATOM 613 CG2 VAL A 44 6.860 5.084 -9.429 1.00 0.00 C ATOM 0 H VAL A 44 7.569 5.933 -12.603 1.00 0.00 H new ATOM 0 HA VAL A 44 6.569 3.369 -11.541 1.00 0.00 H new ATOM 0 HB VAL A 44 5.689 6.195 -10.819 1.00 0.00 H new ATOM 0 HG11 VAL A 44 4.150 5.103 -9.240 1.00 0.00 H new ATOM 0 HG12 VAL A 44 3.783 4.672 -10.928 1.00 0.00 H new ATOM 0 HG13 VAL A 44 4.632 3.513 -9.877 1.00 0.00 H new ATOM 0 HG21 VAL A 44 6.470 5.611 -8.559 1.00 0.00 H new ATOM 0 HG22 VAL A 44 7.049 4.043 -9.168 1.00 0.00 H new ATOM 0 HG23 VAL A 44 7.791 5.552 -9.750 1.00 0.00 H new ATOM 623 N VAL A 45 4.543 3.388 -13.022 1.00 0.00 N ATOM 624 CA VAL A 45 3.493 3.313 -14.031 1.00 0.00 C ATOM 625 C VAL A 45 2.204 2.752 -13.442 1.00 0.00 C ATOM 626 O VAL A 45 2.216 1.849 -12.605 1.00 0.00 O ATOM 627 CB VAL A 45 3.923 2.438 -15.224 1.00 0.00 C ATOM 628 CG1 VAL A 45 5.270 2.893 -15.762 1.00 0.00 C ATOM 629 CG2 VAL A 45 3.969 0.972 -14.819 1.00 0.00 C ATOM 0 H VAL A 45 4.624 2.558 -12.435 1.00 0.00 H new ATOM 0 HA VAL A 45 3.316 4.330 -14.381 1.00 0.00 H new ATOM 0 HB VAL A 45 3.185 2.549 -16.019 1.00 0.00 H new ATOM 0 HG11 VAL A 45 5.557 2.263 -16.604 1.00 0.00 H new ATOM 0 HG12 VAL A 45 5.199 3.929 -16.092 1.00 0.00 H new ATOM 0 HG13 VAL A 45 6.021 2.813 -14.976 1.00 0.00 H new ATOM 0 HG21 VAL A 45 4.274 0.368 -15.673 1.00 0.00 H new ATOM 0 HG22 VAL A 45 4.685 0.841 -14.007 1.00 0.00 H new ATOM 0 HG23 VAL A 45 2.981 0.655 -14.486 1.00 0.00 H new ATOM 639 N PRO A 46 1.063 3.297 -13.888 1.00 0.00 N ATOM 640 CA PRO A 46 -0.258 2.866 -13.420 1.00 0.00 C ATOM 641 C PRO A 46 -0.619 1.469 -13.911 1.00 0.00 C ATOM 642 O PRO A 46 -0.591 1.195 -15.111 1.00 0.00 O ATOM 643 CB PRO A 46 -1.205 3.907 -14.022 1.00 0.00 C ATOM 644 CG PRO A 46 -0.491 4.418 -15.226 1.00 0.00 C ATOM 645 CD PRO A 46 0.974 4.377 -14.886 1.00 0.00 C ATOM 0 HA PRO A 46 -0.306 2.806 -12.333 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -2.164 3.462 -14.289 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -1.412 4.710 -13.314 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -0.707 3.802 -16.099 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -0.808 5.433 -15.466 1.00 0.00 H new ATOM 0 HD2 PRO A 46 1.584 4.164 -15.764 1.00 0.00 H new ATOM 0 HD3 PRO A 46 1.319 5.328 -14.481 1.00 0.00 H new ATOM 653 N LEU A 47 -0.959 0.588 -12.976 1.00 0.00 N ATOM 654 CA LEU A 47 -1.328 -0.782 -13.314 1.00 0.00 C ATOM 655 C LEU A 47 -2.823 -0.892 -13.591 1.00 0.00 C ATOM 656 O LEU A 47 -3.241 -1.541 -14.550 1.00 0.00 O ATOM 657 CB LEU A 47 -0.937 -1.731 -12.179 1.00 0.00 C ATOM 658 CG LEU A 47 0.554 -1.803 -11.848 1.00 0.00 C ATOM 659 CD1 LEU A 47 0.794 -2.734 -10.669 1.00 0.00 C ATOM 660 CD2 LEU A 47 1.348 -2.261 -13.062 1.00 0.00 C ATOM 0 H LEU A 47 -0.987 0.798 -11.978 1.00 0.00 H new ATOM 0 HA LEU A 47 -0.789 -1.064 -14.218 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -1.474 -1.430 -11.280 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -1.281 -2.733 -12.436 1.00 0.00 H new ATOM 0 HG LEU A 47 0.894 -0.805 -11.572 1.00 0.00 H new ATOM 0 HD11 LEU A 47 1.861 -2.773 -10.447 1.00 0.00 H new ATOM 0 HD12 LEU A 47 0.256 -2.363 -9.797 1.00 0.00 H new ATOM 0 HD13 LEU A 47 0.438 -3.734 -10.917 1.00 0.00 H new ATOM 0 HD21 LEU A 47 2.407 -2.306 -12.808 1.00 0.00 H new ATOM 0 HD22 LEU A 47 1.006 -3.249 -13.369 1.00 0.00 H new ATOM 0 HD23 LEU A 47 1.201 -1.556 -13.880 1.00 0.00 H new ATOM 672 N SER A 48 -3.625 -0.251 -12.747 1.00 0.00 N ATOM 673 CA SER A 48 -5.075 -0.277 -12.900 1.00 0.00 C ATOM 674 C SER A 48 -5.673 1.104 -12.652 1.00 0.00 C ATOM 675 O SER A 48 -5.266 1.813 -11.732 1.00 0.00 O ATOM 676 CB SER A 48 -5.692 -1.293 -11.936 1.00 0.00 C ATOM 677 OG SER A 48 -7.104 -1.314 -12.053 1.00 0.00 O ATOM 0 H SER A 48 -3.295 0.293 -11.950 1.00 0.00 H new ATOM 0 HA SER A 48 -5.302 -0.573 -13.924 1.00 0.00 H new ATOM 0 HB2 SER A 48 -5.292 -2.285 -12.143 1.00 0.00 H new ATOM 0 HB3 SER A 48 -5.412 -1.044 -10.912 1.00 0.00 H new ATOM 0 HG SER A 48 -7.474 -1.972 -11.428 1.00 0.00 H new ATOM 683 N GLY A 49 -6.643 1.480 -13.480 1.00 0.00 N ATOM 684 CA GLY A 49 -7.282 2.775 -13.335 1.00 0.00 C ATOM 685 C GLY A 49 -7.571 3.431 -14.670 1.00 0.00 C ATOM 686 O GLY A 49 -7.729 2.764 -15.693 1.00 0.00 O ATOM 0 H GLY A 49 -6.998 0.911 -14.249 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -8.214 2.657 -12.782 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -6.641 3.429 -12.743 1.00 0.00 H new ATOM 690 N PRO A 50 -7.645 4.771 -14.672 1.00 0.00 N ATOM 691 CA PRO A 50 -7.919 5.547 -15.885 1.00 0.00 C ATOM 692 C PRO A 50 -6.756 5.512 -16.870 1.00 0.00 C ATOM 693 O PRO A 50 -5.739 4.865 -16.622 1.00 0.00 O ATOM 694 CB PRO A 50 -8.131 6.968 -15.357 1.00 0.00 C ATOM 695 CG PRO A 50 -7.372 7.012 -14.075 1.00 0.00 C ATOM 696 CD PRO A 50 -7.467 5.630 -13.490 1.00 0.00 C ATOM 0 HA PRO A 50 -8.771 5.152 -16.438 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -7.761 7.712 -16.062 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -9.189 7.178 -15.198 1.00 0.00 H new ATOM 0 HG2 PRO A 50 -6.333 7.293 -14.246 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -7.795 7.753 -13.396 1.00 0.00 H new ATOM 0 HD2 PRO A 50 -6.568 5.366 -12.934 1.00 0.00 H new ATOM 0 HD3 PRO A 50 -8.306 5.543 -12.800 1.00 0.00 H new ATOM 704 N SER A 51 -6.913 6.213 -17.989 1.00 0.00 N ATOM 705 CA SER A 51 -5.876 6.260 -19.014 1.00 0.00 C ATOM 706 C SER A 51 -6.004 7.523 -19.859 1.00 0.00 C ATOM 707 O SER A 51 -7.109 7.949 -20.195 1.00 0.00 O ATOM 708 CB SER A 51 -5.959 5.022 -19.910 1.00 0.00 C ATOM 709 OG SER A 51 -4.743 4.815 -20.607 1.00 0.00 O ATOM 0 H SER A 51 -7.748 6.756 -18.209 1.00 0.00 H new ATOM 0 HA SER A 51 -4.907 6.275 -18.515 1.00 0.00 H new ATOM 0 HB2 SER A 51 -6.188 4.145 -19.304 1.00 0.00 H new ATOM 0 HB3 SER A 51 -6.775 5.139 -20.623 1.00 0.00 H new ATOM 0 HG SER A 51 -4.821 4.017 -21.171 1.00 0.00 H new ATOM 715 N SER A 52 -4.865 8.118 -20.199 1.00 0.00 N ATOM 716 CA SER A 52 -4.849 9.335 -21.002 1.00 0.00 C ATOM 717 C SER A 52 -5.411 9.074 -22.396 1.00 0.00 C ATOM 718 O SER A 52 -4.838 8.317 -23.177 1.00 0.00 O ATOM 719 CB SER A 52 -3.424 9.881 -21.109 1.00 0.00 C ATOM 720 OG SER A 52 -2.838 10.033 -19.827 1.00 0.00 O ATOM 0 H SER A 52 -3.942 7.777 -19.931 1.00 0.00 H new ATOM 0 HA SER A 52 -5.479 10.075 -20.508 1.00 0.00 H new ATOM 0 HB2 SER A 52 -2.817 9.206 -21.712 1.00 0.00 H new ATOM 0 HB3 SER A 52 -3.437 10.842 -21.623 1.00 0.00 H new ATOM 0 HG SER A 52 -1.927 10.382 -19.923 1.00 0.00 H new ATOM 726 N GLY A 53 -6.540 9.708 -22.700 1.00 0.00 N ATOM 727 CA GLY A 53 -7.162 9.533 -23.999 1.00 0.00 C ATOM 728 C GLY A 53 -7.379 10.848 -24.721 1.00 0.00 C ATOM 729 O GLY A 53 -7.431 10.855 -25.950 1.00 0.00 O ATOM 0 H GLY A 53 -7.034 10.339 -22.070 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -6.537 8.884 -24.613 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -8.120 9.028 -23.874 1.00 0.00 H new TER 733 GLY A 53 HETATM 734 ZN ZN A 201 3.923 1.305 0.081 1.00 0.00 ZN HETATM 735 ZN ZN A 401 11.640 2.192 -6.945 1.00 0.00 ZN