USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=7 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 Set 1.1: A 39 GLN : amide:sc= -9.53! C(o=-28!,f=-34!) USER MOD Set 1.2: A 50 HIS : no HD1:sc= -17.2! C(o=-28!,f=-44!) USER MOD Set 1.3: A 54 HIS : no HD1:sc= -1.46 X(o=-28,f=-28) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 SER OG : rot 180:sc=5.72e-05 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot -90:sc= -0.11 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 47 MET CE :methyl -159:sc= 0 (180deg=-0.121) USER MOD Single : A 48 THR OG1 : rot -92:sc= 0.973 USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 29 4.869 -12.477 9.322 1.00 0.00 N ATOM 2 CA GLU A 29 5.006 -11.050 8.914 1.00 0.00 C ATOM 3 C GLU A 29 4.524 -10.883 7.471 1.00 0.00 C ATOM 4 O GLU A 29 5.302 -10.632 6.572 1.00 0.00 O ATOM 5 CB GLU A 29 6.474 -10.630 9.014 1.00 0.00 C ATOM 6 CG GLU A 29 7.354 -11.875 9.137 1.00 0.00 C ATOM 7 CD GLU A 29 8.815 -11.454 9.299 1.00 0.00 C ATOM 8 OE1 GLU A 29 9.067 -10.545 10.073 1.00 0.00 O ATOM 9 OE2 GLU A 29 9.658 -12.047 8.646 1.00 0.00 O ATOM 0 HA GLU A 29 4.403 -10.424 9.572 1.00 0.00 H new ATOM 0 HB2 GLU A 29 6.760 -10.055 8.133 1.00 0.00 H new ATOM 0 HB3 GLU A 29 6.620 -9.982 9.878 1.00 0.00 H new ATOM 0 HG2 GLU A 29 7.040 -12.472 9.993 1.00 0.00 H new ATOM 0 HG3 GLU A 29 7.241 -12.502 8.252 1.00 0.00 H new ATOM 18 N LYS A 30 3.248 -11.021 7.244 1.00 0.00 N ATOM 19 CA LYS A 30 2.718 -10.870 5.859 1.00 0.00 C ATOM 20 C LYS A 30 3.089 -9.488 5.318 1.00 0.00 C ATOM 21 O LYS A 30 3.213 -8.535 6.061 1.00 0.00 O ATOM 22 CB LYS A 30 1.195 -11.016 5.878 1.00 0.00 C ATOM 23 CG LYS A 30 0.814 -12.456 5.525 1.00 0.00 C ATOM 24 CD LYS A 30 1.162 -13.379 6.694 1.00 0.00 C ATOM 25 CE LYS A 30 1.750 -14.684 6.157 1.00 0.00 C ATOM 26 NZ LYS A 30 2.091 -15.582 7.296 1.00 0.00 N ATOM 0 H LYS A 30 2.549 -11.232 7.956 1.00 0.00 H new ATOM 0 HA LYS A 30 3.150 -11.639 5.219 1.00 0.00 H new ATOM 0 HB2 LYS A 30 0.807 -10.757 6.863 1.00 0.00 H new ATOM 0 HB3 LYS A 30 0.744 -10.325 5.166 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -0.252 -12.517 5.305 1.00 0.00 H new ATOM 0 HG3 LYS A 30 1.344 -12.774 4.627 1.00 0.00 H new ATOM 0 HD2 LYS A 30 1.877 -12.891 7.356 1.00 0.00 H new ATOM 0 HD3 LYS A 30 0.270 -13.586 7.286 1.00 0.00 H new ATOM 0 HE2 LYS A 30 1.034 -15.173 5.496 1.00 0.00 H new ATOM 0 HE3 LYS A 30 2.641 -14.477 5.564 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 2.491 -16.470 6.930 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 2.789 -15.115 7.910 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 1.232 -15.789 7.844 1.00 0.00 H new ATOM 40 N PRO A 31 3.264 -9.386 4.028 1.00 0.00 N ATOM 41 CA PRO A 31 3.626 -8.102 3.363 1.00 0.00 C ATOM 42 C PRO A 31 2.451 -7.121 3.324 1.00 0.00 C ATOM 43 O PRO A 31 1.349 -7.471 2.950 1.00 0.00 O ATOM 44 CB PRO A 31 4.017 -8.523 1.945 1.00 0.00 C ATOM 45 CG PRO A 31 3.300 -9.809 1.701 1.00 0.00 C ATOM 46 CD PRO A 31 3.134 -10.487 3.062 1.00 0.00 C ATOM 0 HA PRO A 31 4.421 -7.580 3.896 1.00 0.00 H new ATOM 0 HB2 PRO A 31 3.726 -7.767 1.216 1.00 0.00 H new ATOM 0 HB3 PRO A 31 5.096 -8.652 1.857 1.00 0.00 H new ATOM 0 HG2 PRO A 31 2.330 -9.629 1.238 1.00 0.00 H new ATOM 0 HG3 PRO A 31 3.866 -10.444 1.019 1.00 0.00 H new ATOM 0 HD2 PRO A 31 2.165 -10.980 3.147 1.00 0.00 H new ATOM 0 HD3 PRO A 31 3.895 -11.251 3.223 1.00 0.00 H new ATOM 54 N PHE A 32 2.678 -5.895 3.710 1.00 0.00 N ATOM 55 CA PHE A 32 1.574 -4.894 3.696 1.00 0.00 C ATOM 56 C PHE A 32 1.085 -4.690 2.260 1.00 0.00 C ATOM 57 O PHE A 32 1.291 -3.650 1.667 1.00 0.00 O ATOM 58 CB PHE A 32 2.086 -3.564 4.256 1.00 0.00 C ATOM 59 CG PHE A 32 1.545 -3.360 5.650 1.00 0.00 C ATOM 60 CD1 PHE A 32 2.252 -3.851 6.754 1.00 0.00 C ATOM 61 CD2 PHE A 32 0.336 -2.680 5.840 1.00 0.00 C ATOM 62 CE1 PHE A 32 1.751 -3.662 8.048 1.00 0.00 C ATOM 63 CE2 PHE A 32 -0.166 -2.490 7.132 1.00 0.00 C ATOM 64 CZ PHE A 32 0.542 -2.980 8.237 1.00 0.00 C ATOM 0 H PHE A 32 3.579 -5.544 4.034 1.00 0.00 H new ATOM 0 HA PHE A 32 0.749 -5.254 4.311 1.00 0.00 H new ATOM 0 HB2 PHE A 32 3.176 -3.561 4.274 1.00 0.00 H new ATOM 0 HB3 PHE A 32 1.775 -2.742 3.611 1.00 0.00 H new ATOM 0 HD1 PHE A 32 3.184 -4.376 6.608 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -0.210 -2.302 4.988 1.00 0.00 H new ATOM 0 HE1 PHE A 32 2.296 -4.042 8.899 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -1.099 -1.966 7.277 1.00 0.00 H new ATOM 0 HZ PHE A 32 0.156 -2.832 9.235 1.00 0.00 H new ATOM 74 N SER A 33 0.437 -5.673 1.697 1.00 0.00 N ATOM 75 CA SER A 33 -0.064 -5.530 0.301 1.00 0.00 C ATOM 76 C SER A 33 -1.458 -4.899 0.325 1.00 0.00 C ATOM 77 O SER A 33 -2.186 -5.021 1.290 1.00 0.00 O ATOM 78 CB SER A 33 -0.138 -6.907 -0.360 1.00 0.00 C ATOM 79 OG SER A 33 -0.938 -7.768 0.438 1.00 0.00 O ATOM 0 H SER A 33 0.233 -6.568 2.143 1.00 0.00 H new ATOM 0 HA SER A 33 0.615 -4.893 -0.266 1.00 0.00 H new ATOM 0 HB2 SER A 33 -0.562 -6.821 -1.360 1.00 0.00 H new ATOM 0 HB3 SER A 33 0.863 -7.323 -0.473 1.00 0.00 H new ATOM 0 HG SER A 33 -0.989 -8.651 0.016 1.00 0.00 H new ATOM 85 N CYS A 34 -1.835 -4.225 -0.727 1.00 0.00 N ATOM 86 CA CYS A 34 -3.182 -3.588 -0.755 1.00 0.00 C ATOM 87 C CYS A 34 -4.246 -4.649 -1.042 1.00 0.00 C ATOM 88 O CYS A 34 -3.951 -5.821 -1.166 1.00 0.00 O ATOM 89 CB CYS A 34 -3.221 -2.520 -1.848 1.00 0.00 C ATOM 90 SG CYS A 34 -4.806 -1.647 -1.781 1.00 0.00 S ATOM 0 H CYS A 34 -1.271 -4.088 -1.566 1.00 0.00 H new ATOM 0 HA CYS A 34 -3.382 -3.126 0.212 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.400 -1.816 -1.713 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -3.088 -2.981 -2.827 1.00 0.00 H new ATOM 95 N SER A 35 -5.485 -4.248 -1.146 1.00 0.00 N ATOM 96 CA SER A 35 -6.567 -5.234 -1.424 1.00 0.00 C ATOM 97 C SER A 35 -6.776 -5.350 -2.935 1.00 0.00 C ATOM 98 O SER A 35 -6.564 -6.393 -3.522 1.00 0.00 O ATOM 99 CB SER A 35 -7.865 -4.766 -0.765 1.00 0.00 C ATOM 100 OG SER A 35 -8.878 -5.740 -0.981 1.00 0.00 O ATOM 0 H SER A 35 -5.794 -3.280 -1.050 1.00 0.00 H new ATOM 0 HA SER A 35 -6.284 -6.206 -1.020 1.00 0.00 H new ATOM 0 HB2 SER A 35 -7.711 -4.616 0.303 1.00 0.00 H new ATOM 0 HB3 SER A 35 -8.172 -3.806 -1.181 1.00 0.00 H new ATOM 0 HG SER A 35 -9.711 -5.444 -0.559 1.00 0.00 H new ATOM 106 N LEU A 36 -7.192 -4.289 -3.572 1.00 0.00 N ATOM 107 CA LEU A 36 -7.415 -4.345 -5.044 1.00 0.00 C ATOM 108 C LEU A 36 -6.341 -3.521 -5.757 1.00 0.00 C ATOM 109 O LEU A 36 -6.497 -2.336 -5.971 1.00 0.00 O ATOM 110 CB LEU A 36 -8.794 -3.771 -5.374 1.00 0.00 C ATOM 111 CG LEU A 36 -9.466 -4.640 -6.437 1.00 0.00 C ATOM 112 CD1 LEU A 36 -10.898 -4.155 -6.663 1.00 0.00 C ATOM 113 CD2 LEU A 36 -8.680 -4.542 -7.746 1.00 0.00 C ATOM 0 H LEU A 36 -7.387 -3.387 -3.137 1.00 0.00 H new ATOM 0 HA LEU A 36 -7.361 -5.381 -5.378 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -9.410 -3.736 -4.475 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -8.697 -2.747 -5.734 1.00 0.00 H new ATOM 0 HG LEU A 36 -9.484 -5.677 -6.101 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -11.377 -4.775 -7.421 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -11.458 -4.225 -5.730 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -10.882 -3.118 -6.999 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -9.158 -5.161 -8.505 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -8.661 -3.505 -8.082 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -7.660 -4.889 -7.585 1.00 0.00 H new ATOM 125 N CYS A 37 -5.254 -4.144 -6.127 1.00 0.00 N ATOM 126 CA CYS A 37 -4.162 -3.410 -6.831 1.00 0.00 C ATOM 127 C CYS A 37 -2.823 -4.076 -6.511 1.00 0.00 C ATOM 128 O CYS A 37 -2.199 -3.783 -5.511 1.00 0.00 O ATOM 129 CB CYS A 37 -4.123 -1.951 -6.364 1.00 0.00 C ATOM 130 SG CYS A 37 -4.477 -1.868 -4.590 1.00 0.00 S ATOM 0 H CYS A 37 -5.075 -5.136 -5.971 1.00 0.00 H new ATOM 0 HA CYS A 37 -4.346 -3.437 -7.905 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.143 -1.519 -6.570 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -4.854 -1.362 -6.918 1.00 0.00 H new ATOM 135 N PRO A 38 -2.386 -4.970 -7.355 1.00 0.00 N ATOM 136 CA PRO A 38 -1.099 -5.697 -7.164 1.00 0.00 C ATOM 137 C PRO A 38 0.048 -4.752 -6.796 1.00 0.00 C ATOM 138 O PRO A 38 0.893 -4.440 -7.612 1.00 0.00 O ATOM 139 CB PRO A 38 -0.846 -6.348 -8.523 1.00 0.00 C ATOM 140 CG PRO A 38 -2.197 -6.518 -9.137 1.00 0.00 C ATOM 141 CD PRO A 38 -3.072 -5.389 -8.588 1.00 0.00 C ATOM 0 HA PRO A 38 -1.153 -6.413 -6.344 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -0.207 -5.722 -9.146 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -0.341 -7.308 -8.411 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -2.137 -6.468 -10.224 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -2.617 -7.492 -8.885 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -3.153 -4.566 -9.298 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -4.085 -5.734 -8.383 1.00 0.00 H new ATOM 149 N GLN A 39 0.085 -4.296 -5.573 1.00 0.00 N ATOM 150 CA GLN A 39 1.178 -3.373 -5.157 1.00 0.00 C ATOM 151 C GLN A 39 1.487 -3.583 -3.673 1.00 0.00 C ATOM 152 O GLN A 39 0.612 -3.877 -2.882 1.00 0.00 O ATOM 153 CB GLN A 39 0.742 -1.925 -5.389 1.00 0.00 C ATOM 154 CG GLN A 39 -0.306 -1.532 -4.344 1.00 0.00 C ATOM 155 CD GLN A 39 -0.787 -0.106 -4.617 1.00 0.00 C ATOM 156 OE1 GLN A 39 -0.485 0.802 -3.868 1.00 0.00 O ATOM 157 NE2 GLN A 39 -1.526 0.132 -5.666 1.00 0.00 N ATOM 0 H GLN A 39 -0.593 -4.523 -4.846 1.00 0.00 H new ATOM 0 HA GLN A 39 2.071 -3.580 -5.746 1.00 0.00 H new ATOM 0 HB2 GLN A 39 1.603 -1.260 -5.323 1.00 0.00 H new ATOM 0 HB3 GLN A 39 0.330 -1.815 -6.392 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -1.147 -2.224 -4.379 1.00 0.00 H new ATOM 0 HG3 GLN A 39 0.120 -1.598 -3.343 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -1.780 -0.630 -6.295 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -1.850 1.080 -5.857 1.00 0.00 H new ATOM 166 N ARG A 40 2.725 -3.435 -3.291 1.00 0.00 N ATOM 167 CA ARG A 40 3.095 -3.627 -1.861 1.00 0.00 C ATOM 168 C ARG A 40 3.766 -2.357 -1.332 1.00 0.00 C ATOM 169 O ARG A 40 4.500 -1.693 -2.035 1.00 0.00 O ATOM 170 CB ARG A 40 4.064 -4.804 -1.740 1.00 0.00 C ATOM 171 CG ARG A 40 3.282 -6.118 -1.806 1.00 0.00 C ATOM 172 CD ARG A 40 4.251 -7.278 -2.049 1.00 0.00 C ATOM 173 NE ARG A 40 3.745 -8.122 -3.168 1.00 0.00 N ATOM 174 CZ ARG A 40 4.100 -7.857 -4.396 1.00 0.00 C ATOM 175 NH1 ARG A 40 4.897 -6.854 -4.644 1.00 0.00 N ATOM 176 NH2 ARG A 40 3.657 -8.596 -5.377 1.00 0.00 N ATOM 0 H ARG A 40 3.498 -3.189 -3.909 1.00 0.00 H new ATOM 0 HA ARG A 40 2.198 -3.833 -1.278 1.00 0.00 H new ATOM 0 HB2 ARG A 40 4.801 -4.766 -2.542 1.00 0.00 H new ATOM 0 HB3 ARG A 40 4.613 -4.742 -0.800 1.00 0.00 H new ATOM 0 HG2 ARG A 40 2.736 -6.275 -0.876 1.00 0.00 H new ATOM 0 HG3 ARG A 40 2.543 -6.074 -2.606 1.00 0.00 H new ATOM 0 HD2 ARG A 40 5.242 -6.894 -2.289 1.00 0.00 H new ATOM 0 HD3 ARG A 40 4.352 -7.877 -1.144 1.00 0.00 H new ATOM 0 HE ARG A 40 3.122 -8.906 -2.975 1.00 0.00 H new ATOM 0 HH11 ARG A 40 5.243 -6.276 -3.878 1.00 0.00 H new ATOM 0 HH12 ARG A 40 5.174 -6.648 -5.604 1.00 0.00 H new ATOM 0 HH21 ARG A 40 3.034 -9.380 -5.184 1.00 0.00 H new ATOM 0 HH22 ARG A 40 3.934 -8.389 -6.337 1.00 0.00 H new ATOM 190 N SER A 41 3.521 -2.017 -0.096 1.00 0.00 N ATOM 191 CA SER A 41 4.147 -0.792 0.476 1.00 0.00 C ATOM 192 C SER A 41 4.793 -1.129 1.821 1.00 0.00 C ATOM 193 O SER A 41 4.910 -2.281 2.193 1.00 0.00 O ATOM 194 CB SER A 41 3.075 0.280 0.679 1.00 0.00 C ATOM 195 OG SER A 41 1.994 -0.270 1.421 1.00 0.00 O ATOM 0 H SER A 41 2.915 -2.534 0.541 1.00 0.00 H new ATOM 0 HA SER A 41 4.909 -0.419 -0.209 1.00 0.00 H new ATOM 0 HB2 SER A 41 3.496 1.136 1.207 1.00 0.00 H new ATOM 0 HB3 SER A 41 2.721 0.644 -0.286 1.00 0.00 H new ATOM 0 HG SER A 41 1.336 -0.654 0.805 1.00 0.00 H new ATOM 201 N ARG A 42 5.213 -0.135 2.555 1.00 0.00 N ATOM 202 CA ARG A 42 5.851 -0.402 3.874 1.00 0.00 C ATOM 203 C ARG A 42 5.540 0.746 4.837 1.00 0.00 C ATOM 204 O ARG A 42 5.107 0.534 5.951 1.00 0.00 O ATOM 205 CB ARG A 42 7.367 -0.521 3.693 1.00 0.00 C ATOM 206 CG ARG A 42 7.828 -1.909 4.143 1.00 0.00 C ATOM 207 CD ARG A 42 9.338 -2.042 3.926 1.00 0.00 C ATOM 208 NE ARG A 42 9.949 -0.686 3.841 1.00 0.00 N ATOM 209 CZ ARG A 42 11.196 -0.510 4.187 1.00 0.00 C ATOM 210 NH1 ARG A 42 11.906 -1.522 4.604 1.00 0.00 N ATOM 211 NH2 ARG A 42 11.732 0.677 4.115 1.00 0.00 N ATOM 0 H ARG A 42 5.142 0.850 2.298 1.00 0.00 H new ATOM 0 HA ARG A 42 5.459 -1.333 4.283 1.00 0.00 H new ATOM 0 HB2 ARG A 42 7.633 -0.359 2.648 1.00 0.00 H new ATOM 0 HB3 ARG A 42 7.875 0.249 4.274 1.00 0.00 H new ATOM 0 HG2 ARG A 42 7.587 -2.061 5.195 1.00 0.00 H new ATOM 0 HG3 ARG A 42 7.300 -2.679 3.581 1.00 0.00 H new ATOM 0 HD2 ARG A 42 9.786 -2.604 4.746 1.00 0.00 H new ATOM 0 HD3 ARG A 42 9.537 -2.600 3.011 1.00 0.00 H new ATOM 0 HE ARG A 42 9.394 0.104 3.513 1.00 0.00 H new ATOM 0 HH11 ARG A 42 11.487 -2.450 4.660 1.00 0.00 H new ATOM 0 HH12 ARG A 42 12.880 -1.385 4.874 1.00 0.00 H new ATOM 0 HH21 ARG A 42 11.177 1.468 3.788 1.00 0.00 H new ATOM 0 HH22 ARG A 42 12.706 0.814 4.385 1.00 0.00 H new ATOM 225 N ASP A 43 5.756 1.962 4.414 1.00 0.00 N ATOM 226 CA ASP A 43 5.472 3.121 5.307 1.00 0.00 C ATOM 227 C ASP A 43 4.150 3.772 4.893 1.00 0.00 C ATOM 228 O ASP A 43 3.874 3.948 3.723 1.00 0.00 O ATOM 229 CB ASP A 43 6.603 4.144 5.189 1.00 0.00 C ATOM 230 CG ASP A 43 7.504 4.057 6.423 1.00 0.00 C ATOM 231 OD1 ASP A 43 7.925 2.959 6.746 1.00 0.00 O ATOM 232 OD2 ASP A 43 7.756 5.089 7.022 1.00 0.00 O ATOM 0 H ASP A 43 6.116 2.202 3.490 1.00 0.00 H new ATOM 0 HA ASP A 43 5.400 2.776 6.338 1.00 0.00 H new ATOM 0 HB2 ASP A 43 7.185 3.955 4.287 1.00 0.00 H new ATOM 0 HB3 ASP A 43 6.190 5.149 5.098 1.00 0.00 H new ATOM 237 N PHE A 44 3.331 4.132 5.844 1.00 0.00 N ATOM 238 CA PHE A 44 2.028 4.770 5.502 1.00 0.00 C ATOM 239 C PHE A 44 2.250 5.837 4.428 1.00 0.00 C ATOM 240 O PHE A 44 1.465 5.982 3.512 1.00 0.00 O ATOM 241 CB PHE A 44 1.434 5.422 6.752 1.00 0.00 C ATOM 242 CG PHE A 44 -0.073 5.342 6.691 1.00 0.00 C ATOM 243 CD1 PHE A 44 -0.705 4.094 6.628 1.00 0.00 C ATOM 244 CD2 PHE A 44 -0.838 6.515 6.698 1.00 0.00 C ATOM 245 CE1 PHE A 44 -2.102 4.020 6.571 1.00 0.00 C ATOM 246 CE2 PHE A 44 -2.234 6.440 6.641 1.00 0.00 C ATOM 247 CZ PHE A 44 -2.867 5.192 6.577 1.00 0.00 C ATOM 0 H PHE A 44 3.508 4.012 6.841 1.00 0.00 H new ATOM 0 HA PHE A 44 1.340 4.012 5.126 1.00 0.00 H new ATOM 0 HB2 PHE A 44 1.800 4.919 7.647 1.00 0.00 H new ATOM 0 HB3 PHE A 44 1.752 6.463 6.819 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -0.115 3.189 6.623 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -0.350 7.477 6.747 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -2.590 3.058 6.522 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -2.824 7.345 6.646 1.00 0.00 H new ATOM 0 HZ PHE A 44 -3.945 5.134 6.532 1.00 0.00 H new ATOM 257 N SER A 45 3.315 6.583 4.532 1.00 0.00 N ATOM 258 CA SER A 45 3.586 7.638 3.515 1.00 0.00 C ATOM 259 C SER A 45 3.472 7.037 2.113 1.00 0.00 C ATOM 260 O SER A 45 2.911 7.632 1.215 1.00 0.00 O ATOM 261 CB SER A 45 4.996 8.192 3.718 1.00 0.00 C ATOM 262 OG SER A 45 5.629 8.340 2.454 1.00 0.00 O ATOM 0 H SER A 45 4.009 6.508 5.276 1.00 0.00 H new ATOM 0 HA SER A 45 2.860 8.443 3.625 1.00 0.00 H new ATOM 0 HB2 SER A 45 4.951 9.153 4.230 1.00 0.00 H new ATOM 0 HB3 SER A 45 5.575 7.520 4.351 1.00 0.00 H new ATOM 0 HG SER A 45 6.533 8.697 2.581 1.00 0.00 H new ATOM 268 N ALA A 46 3.998 5.859 1.919 1.00 0.00 N ATOM 269 CA ALA A 46 3.919 5.219 0.575 1.00 0.00 C ATOM 270 C ALA A 46 2.586 4.480 0.442 1.00 0.00 C ATOM 271 O ALA A 46 2.018 4.395 -0.629 1.00 0.00 O ATOM 272 CB ALA A 46 5.072 4.227 0.414 1.00 0.00 C ATOM 0 H ALA A 46 4.479 5.312 2.633 1.00 0.00 H new ATOM 0 HA ALA A 46 3.989 5.984 -0.198 1.00 0.00 H new ATOM 0 HB1 ALA A 46 5.015 3.759 -0.569 1.00 0.00 H new ATOM 0 HB2 ALA A 46 6.021 4.754 0.510 1.00 0.00 H new ATOM 0 HB3 ALA A 46 5.003 3.460 1.186 1.00 0.00 H new ATOM 278 N MET A 47 2.084 3.946 1.520 1.00 0.00 N ATOM 279 CA MET A 47 0.788 3.214 1.455 1.00 0.00 C ATOM 280 C MET A 47 -0.357 4.220 1.330 1.00 0.00 C ATOM 281 O MET A 47 -1.427 3.901 0.848 1.00 0.00 O ATOM 282 CB MET A 47 0.604 2.387 2.729 1.00 0.00 C ATOM 283 CG MET A 47 -0.426 1.283 2.477 1.00 0.00 C ATOM 284 SD MET A 47 -0.351 0.071 3.818 1.00 0.00 S ATOM 285 CE MET A 47 -1.777 0.676 4.753 1.00 0.00 C ATOM 0 H MET A 47 2.515 3.985 2.444 1.00 0.00 H new ATOM 0 HA MET A 47 0.787 2.551 0.590 1.00 0.00 H new ATOM 0 HB2 MET A 47 1.555 1.949 3.032 1.00 0.00 H new ATOM 0 HB3 MET A 47 0.273 3.028 3.547 1.00 0.00 H new ATOM 0 HG2 MET A 47 -1.426 1.711 2.415 1.00 0.00 H new ATOM 0 HG3 MET A 47 -0.228 0.797 1.522 1.00 0.00 H new ATOM 0 HE1 MET A 47 -1.707 0.334 5.786 1.00 0.00 H new ATOM 0 HE2 MET A 47 -1.790 1.766 4.732 1.00 0.00 H new ATOM 0 HE3 MET A 47 -2.694 0.293 4.306 1.00 0.00 H new ATOM 295 N THR A 48 -0.144 5.433 1.760 1.00 0.00 N ATOM 296 CA THR A 48 -1.222 6.457 1.664 1.00 0.00 C ATOM 297 C THR A 48 -1.333 6.948 0.221 1.00 0.00 C ATOM 298 O THR A 48 -2.402 6.977 -0.354 1.00 0.00 O ATOM 299 CB THR A 48 -0.895 7.639 2.574 1.00 0.00 C ATOM 300 OG1 THR A 48 0.432 8.079 2.319 1.00 0.00 O ATOM 301 CG2 THR A 48 -1.023 7.213 4.037 1.00 0.00 C ATOM 0 H THR A 48 0.729 5.759 2.173 1.00 0.00 H new ATOM 0 HA THR A 48 -2.167 6.011 1.974 1.00 0.00 H new ATOM 0 HB THR A 48 -1.592 8.453 2.375 1.00 0.00 H new ATOM 0 HG1 THR A 48 1.051 7.621 2.926 1.00 0.00 H new ATOM 0 HG21 THR A 48 -0.789 8.058 4.684 1.00 0.00 H new ATOM 0 HG22 THR A 48 -2.042 6.879 4.231 1.00 0.00 H new ATOM 0 HG23 THR A 48 -0.329 6.397 4.241 1.00 0.00 H new ATOM 309 N LYS A 49 -0.236 7.332 -0.374 1.00 0.00 N ATOM 310 CA LYS A 49 -0.292 7.812 -1.781 1.00 0.00 C ATOM 311 C LYS A 49 -1.028 6.769 -2.614 1.00 0.00 C ATOM 312 O LYS A 49 -1.804 7.088 -3.492 1.00 0.00 O ATOM 313 CB LYS A 49 1.126 7.989 -2.324 1.00 0.00 C ATOM 314 CG LYS A 49 1.771 9.222 -1.686 1.00 0.00 C ATOM 315 CD LYS A 49 2.204 10.198 -2.781 1.00 0.00 C ATOM 316 CE LYS A 49 2.938 11.382 -2.149 1.00 0.00 C ATOM 317 NZ LYS A 49 3.430 12.291 -3.222 1.00 0.00 N ATOM 0 H LYS A 49 0.691 7.334 0.052 1.00 0.00 H new ATOM 0 HA LYS A 49 -0.810 8.770 -1.828 1.00 0.00 H new ATOM 0 HB2 LYS A 49 1.722 7.102 -2.109 1.00 0.00 H new ATOM 0 HB3 LYS A 49 1.100 8.100 -3.408 1.00 0.00 H new ATOM 0 HG2 LYS A 49 1.065 9.706 -1.011 1.00 0.00 H new ATOM 0 HG3 LYS A 49 2.632 8.926 -1.087 1.00 0.00 H new ATOM 0 HD2 LYS A 49 2.854 9.694 -3.496 1.00 0.00 H new ATOM 0 HD3 LYS A 49 1.333 10.550 -3.334 1.00 0.00 H new ATOM 0 HE2 LYS A 49 2.270 11.922 -1.478 1.00 0.00 H new ATOM 0 HE3 LYS A 49 3.774 11.026 -1.547 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 3.929 13.096 -2.793 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 4.081 11.772 -3.845 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 2.623 12.640 -3.778 1.00 0.00 H new ATOM 331 N HIS A 50 -0.793 5.519 -2.332 1.00 0.00 N ATOM 332 CA HIS A 50 -1.479 4.443 -3.091 1.00 0.00 C ATOM 333 C HIS A 50 -2.989 4.682 -3.037 1.00 0.00 C ATOM 334 O HIS A 50 -3.672 4.621 -4.039 1.00 0.00 O ATOM 335 CB HIS A 50 -1.153 3.089 -2.461 1.00 0.00 C ATOM 336 CG HIS A 50 -2.252 2.114 -2.783 1.00 0.00 C ATOM 337 ND1 HIS A 50 -3.217 2.385 -3.738 1.00 0.00 N ATOM 338 CD2 HIS A 50 -2.561 0.874 -2.280 1.00 0.00 C ATOM 339 CE1 HIS A 50 -4.056 1.337 -3.778 1.00 0.00 C ATOM 340 NE2 HIS A 50 -3.702 0.386 -2.910 1.00 0.00 N ATOM 0 H HIS A 50 -0.153 5.197 -1.606 1.00 0.00 H new ATOM 0 HA HIS A 50 -1.142 4.448 -4.128 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -0.200 2.719 -2.839 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -1.048 3.193 -1.381 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -2.004 0.357 -1.513 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -4.913 1.271 -4.432 1.00 0.00 H new ATOM 0 HE2 HIS A 50 -4.168 -0.506 -2.744 1.00 0.00 H new ATOM 348 N LEU A 51 -3.519 4.957 -1.876 1.00 0.00 N ATOM 349 CA LEU A 51 -4.983 5.202 -1.780 1.00 0.00 C ATOM 350 C LEU A 51 -5.291 6.569 -2.392 1.00 0.00 C ATOM 351 O LEU A 51 -6.314 6.767 -3.016 1.00 0.00 O ATOM 352 CB LEU A 51 -5.429 5.178 -0.315 1.00 0.00 C ATOM 353 CG LEU A 51 -4.306 4.620 0.563 1.00 0.00 C ATOM 354 CD1 LEU A 51 -4.693 4.762 2.036 1.00 0.00 C ATOM 355 CD2 LEU A 51 -4.091 3.140 0.237 1.00 0.00 C ATOM 0 H LEU A 51 -3.005 5.022 -0.997 1.00 0.00 H new ATOM 0 HA LEU A 51 -5.521 4.421 -2.318 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -5.691 6.185 0.011 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -6.324 4.565 -0.208 1.00 0.00 H new ATOM 0 HG LEU A 51 -3.387 5.174 0.371 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -3.894 4.365 2.662 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -4.849 5.815 2.271 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -5.612 4.208 2.226 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -3.291 2.742 0.862 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -5.011 2.588 0.429 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -3.817 3.035 -0.813 1.00 0.00 H new ATOM 367 N ARG A 52 -4.399 7.510 -2.232 1.00 0.00 N ATOM 368 CA ARG A 52 -4.628 8.858 -2.819 1.00 0.00 C ATOM 369 C ARG A 52 -4.382 8.780 -4.326 1.00 0.00 C ATOM 370 O ARG A 52 -4.761 9.656 -5.076 1.00 0.00 O ATOM 371 CB ARG A 52 -3.660 9.864 -2.193 1.00 0.00 C ATOM 372 CG ARG A 52 -4.330 11.238 -2.112 1.00 0.00 C ATOM 373 CD ARG A 52 -3.262 12.322 -1.951 1.00 0.00 C ATOM 374 NE ARG A 52 -3.539 13.109 -0.716 1.00 0.00 N ATOM 375 CZ ARG A 52 -2.592 13.824 -0.171 1.00 0.00 C ATOM 376 NH1 ARG A 52 -1.403 13.853 -0.709 1.00 0.00 N ATOM 377 NH2 ARG A 52 -2.834 14.510 0.912 1.00 0.00 N ATOM 0 H ARG A 52 -3.523 7.402 -1.720 1.00 0.00 H new ATOM 0 HA ARG A 52 -5.650 9.181 -2.623 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -3.368 9.531 -1.197 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -2.749 9.927 -2.788 1.00 0.00 H new ATOM 0 HG2 ARG A 52 -4.916 11.422 -3.013 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -5.022 11.267 -1.270 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -2.273 11.868 -1.892 1.00 0.00 H new ATOM 0 HD3 ARG A 52 -3.260 12.978 -2.821 1.00 0.00 H new ATOM 0 HE ARG A 52 -4.468 13.089 -0.296 1.00 0.00 H new ATOM 0 HH11 ARG A 52 -1.213 13.317 -1.556 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -0.664 14.412 -0.283 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -3.763 14.488 1.333 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -2.094 15.069 1.338 1.00 0.00 H new ATOM 391 N THR A 53 -3.750 7.727 -4.769 1.00 0.00 N ATOM 392 CA THR A 53 -3.475 7.573 -6.224 1.00 0.00 C ATOM 393 C THR A 53 -4.354 6.454 -6.787 1.00 0.00 C ATOM 394 O THR A 53 -4.311 6.147 -7.962 1.00 0.00 O ATOM 395 CB THR A 53 -1.998 7.220 -6.430 1.00 0.00 C ATOM 396 OG1 THR A 53 -1.557 7.751 -7.673 1.00 0.00 O ATOM 397 CG2 THR A 53 -1.825 5.701 -6.434 1.00 0.00 C ATOM 0 H THR A 53 -3.411 6.964 -4.182 1.00 0.00 H new ATOM 0 HA THR A 53 -3.698 8.507 -6.741 1.00 0.00 H new ATOM 0 HB THR A 53 -1.407 7.646 -5.619 1.00 0.00 H new ATOM 0 HG1 THR A 53 -0.612 7.528 -7.807 1.00 0.00 H new ATOM 0 HG21 THR A 53 -0.773 5.455 -6.581 1.00 0.00 H new ATOM 0 HG22 THR A 53 -2.163 5.294 -5.481 1.00 0.00 H new ATOM 0 HG23 THR A 53 -2.415 5.270 -7.243 1.00 0.00 H new ATOM 405 N HIS A 54 -5.151 5.839 -5.954 1.00 0.00 N ATOM 406 CA HIS A 54 -6.034 4.738 -6.437 1.00 0.00 C ATOM 407 C HIS A 54 -6.631 5.121 -7.793 1.00 0.00 C ATOM 408 O HIS A 54 -7.152 4.290 -8.511 1.00 0.00 O ATOM 409 CB HIS A 54 -7.163 4.512 -5.427 1.00 0.00 C ATOM 410 CG HIS A 54 -7.160 3.076 -4.974 1.00 0.00 C ATOM 411 ND1 HIS A 54 -7.190 2.017 -5.869 1.00 0.00 N ATOM 412 CD2 HIS A 54 -7.139 2.508 -3.723 1.00 0.00 C ATOM 413 CE1 HIS A 54 -7.187 0.878 -5.151 1.00 0.00 C ATOM 414 NE2 HIS A 54 -7.156 1.121 -3.838 1.00 0.00 N ATOM 0 H HIS A 54 -5.229 6.052 -4.959 1.00 0.00 H new ATOM 0 HA HIS A 54 -5.451 3.823 -6.543 1.00 0.00 H new ATOM 0 HB2 HIS A 54 -7.035 5.174 -4.570 1.00 0.00 H new ATOM 0 HB3 HIS A 54 -8.123 4.758 -5.880 1.00 0.00 H new ATOM 0 HD2 HIS A 54 -7.113 3.055 -2.792 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -7.207 -0.111 -5.584 1.00 0.00 H new ATOM 0 HE2 HIS A 54 -7.147 0.437 -3.082 1.00 0.00 H new ATOM 422 N GLY A 55 -6.561 6.375 -8.150 1.00 0.00 N ATOM 423 CA GLY A 55 -7.126 6.810 -9.459 1.00 0.00 C ATOM 424 C GLY A 55 -6.384 8.056 -9.948 1.00 0.00 C ATOM 425 O GLY A 55 -5.167 8.068 -9.863 1.00 0.00 O ATOM 426 OXT GLY A 55 -7.045 8.976 -10.398 1.00 0.00 O ATOM 0 H GLY A 55 -6.137 7.116 -7.592 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -7.033 6.008 -10.191 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -8.189 7.025 -9.354 1.00 0.00 H new TER 430 GLY A 55 HETATM 431 ZN ZN A 84 -5.612 -0.169 -3.415 1.00 0.00 ZN