USER MOD reduce.3.24.130724 H: found=0, std=0, add=295, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 292 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 28 HIS HE2 : A 28 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD NoAdj-H: A 33 HIS HE2 : A 33 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD Set 1.1: A 2 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 44:sc= 1.19 USER MOD Single : A 9 LYS NZ :NH3+ -125:sc= 0 (180deg=-0.49) USER MOD Single : A 10 GLN : amide:sc= -0.22 K(o=-0.22,f=-2.3!) USER MOD Single : A 11 HIS : no HE2:sc= -0.0924 X(o=-0.092,f=-0.59) USER MOD Single : A 16 LYS NZ :NH3+ -166:sc= 0.601 (180deg=0.479) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 TYR OH : rot -127:sc= 0.714 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= -5.1! C(o=-5.1!,f=-7.1!) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 MET CE :methyl -168:sc= 0 (180deg=-0.163) USER MOD Single : A 36 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -3.335 -24.517 -6.367 1.00 0.00 N ATOM 2 CA GLY A 1 -4.534 -25.334 -6.388 1.00 0.00 C ATOM 3 C GLY A 1 -5.779 -24.544 -6.036 1.00 0.00 C ATOM 4 O GLY A 1 -5.855 -23.934 -4.970 1.00 0.00 O ATOM 0 H1 GLY A 1 -2.512 -25.102 -6.614 1.00 0.00 H new ATOM 0 H2 GLY A 1 -3.430 -23.744 -7.056 1.00 0.00 H new ATOM 0 H3 GLY A 1 -3.203 -24.118 -5.416 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -4.654 -25.773 -7.378 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -4.420 -26.159 -5.685 1.00 0.00 H new ATOM 8 N SER A 2 -6.758 -24.554 -6.935 1.00 0.00 N ATOM 9 CA SER A 2 -8.004 -23.829 -6.717 1.00 0.00 C ATOM 10 C SER A 2 -9.209 -24.720 -7.002 1.00 0.00 C ATOM 11 O SER A 2 -9.107 -25.706 -7.732 1.00 0.00 O ATOM 12 CB SER A 2 -8.056 -22.583 -7.603 1.00 0.00 C ATOM 13 OG SER A 2 -6.981 -21.706 -7.314 1.00 0.00 O ATOM 0 H SER A 2 -6.712 -25.056 -7.821 1.00 0.00 H new ATOM 0 HA SER A 2 -8.039 -23.524 -5.671 1.00 0.00 H new ATOM 0 HB2 SER A 2 -8.018 -22.877 -8.652 1.00 0.00 H new ATOM 0 HB3 SER A 2 -9.003 -22.065 -7.452 1.00 0.00 H new ATOM 0 HG SER A 2 -7.036 -20.919 -7.895 1.00 0.00 H new ATOM 19 N SER A 3 -10.351 -24.366 -6.421 1.00 0.00 N ATOM 20 CA SER A 3 -11.575 -25.135 -6.609 1.00 0.00 C ATOM 21 C SER A 3 -12.477 -24.475 -7.648 1.00 0.00 C ATOM 22 O SER A 3 -12.993 -25.136 -8.548 1.00 0.00 O ATOM 23 CB SER A 3 -12.324 -25.274 -5.282 1.00 0.00 C ATOM 24 OG SER A 3 -11.684 -26.210 -4.431 1.00 0.00 O ATOM 0 H SER A 3 -10.454 -23.551 -5.816 1.00 0.00 H new ATOM 0 HA SER A 3 -11.300 -26.127 -6.969 1.00 0.00 H new ATOM 0 HB2 SER A 3 -12.377 -24.304 -4.787 1.00 0.00 H new ATOM 0 HB3 SER A 3 -13.349 -25.591 -5.471 1.00 0.00 H new ATOM 0 HG SER A 3 -12.181 -26.280 -3.589 1.00 0.00 H new ATOM 30 N GLY A 4 -12.662 -23.165 -7.515 1.00 0.00 N ATOM 31 CA GLY A 4 -13.502 -22.437 -8.448 1.00 0.00 C ATOM 32 C GLY A 4 -13.445 -20.938 -8.230 1.00 0.00 C ATOM 33 O GLY A 4 -12.831 -20.213 -9.013 1.00 0.00 O ATOM 0 H GLY A 4 -12.246 -22.595 -6.778 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -13.190 -22.665 -9.467 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -14.533 -22.777 -8.346 1.00 0.00 H new ATOM 37 N SER A 5 -14.090 -20.471 -7.165 1.00 0.00 N ATOM 38 CA SER A 5 -14.115 -19.048 -6.850 1.00 0.00 C ATOM 39 C SER A 5 -12.739 -18.567 -6.399 1.00 0.00 C ATOM 40 O SER A 5 -12.403 -18.634 -5.217 1.00 0.00 O ATOM 41 CB SER A 5 -15.150 -18.764 -5.760 1.00 0.00 C ATOM 42 OG SER A 5 -14.780 -19.373 -4.535 1.00 0.00 O ATOM 0 H SER A 5 -14.602 -21.058 -6.506 1.00 0.00 H new ATOM 0 HA SER A 5 -14.392 -18.505 -7.754 1.00 0.00 H new ATOM 0 HB2 SER A 5 -15.249 -17.688 -5.619 1.00 0.00 H new ATOM 0 HB3 SER A 5 -16.125 -19.135 -6.074 1.00 0.00 H new ATOM 0 HG SER A 5 -13.825 -19.224 -4.371 1.00 0.00 H new ATOM 48 N SER A 6 -11.947 -18.082 -7.350 1.00 0.00 N ATOM 49 CA SER A 6 -10.606 -17.594 -7.053 1.00 0.00 C ATOM 50 C SER A 6 -10.179 -16.530 -8.061 1.00 0.00 C ATOM 51 O SER A 6 -10.218 -16.754 -9.270 1.00 0.00 O ATOM 52 CB SER A 6 -9.605 -18.751 -7.061 1.00 0.00 C ATOM 53 OG SER A 6 -8.358 -18.350 -6.519 1.00 0.00 O ATOM 0 H SER A 6 -12.211 -18.017 -8.333 1.00 0.00 H new ATOM 0 HA SER A 6 -10.622 -17.144 -6.060 1.00 0.00 H new ATOM 0 HB2 SER A 6 -10.004 -19.585 -6.485 1.00 0.00 H new ATOM 0 HB3 SER A 6 -9.464 -19.107 -8.082 1.00 0.00 H new ATOM 0 HG SER A 6 -7.736 -19.107 -6.534 1.00 0.00 H new ATOM 59 N GLY A 7 -9.772 -15.371 -7.552 1.00 0.00 N ATOM 60 CA GLY A 7 -9.344 -14.290 -8.420 1.00 0.00 C ATOM 61 C GLY A 7 -9.722 -12.926 -7.876 1.00 0.00 C ATOM 62 O GLY A 7 -10.042 -12.788 -6.695 1.00 0.00 O ATOM 0 H GLY A 7 -9.731 -15.162 -6.555 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -8.263 -14.339 -8.550 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.790 -14.421 -9.406 1.00 0.00 H new ATOM 66 N ILE A 8 -9.683 -11.916 -8.739 1.00 0.00 N ATOM 67 CA ILE A 8 -10.022 -10.556 -8.337 1.00 0.00 C ATOM 68 C ILE A 8 -9.112 -10.070 -7.215 1.00 0.00 C ATOM 69 O ILE A 8 -9.581 -9.586 -6.185 1.00 0.00 O ATOM 70 CB ILE A 8 -11.488 -10.456 -7.875 1.00 0.00 C ATOM 71 CG1 ILE A 8 -12.384 -11.331 -8.752 1.00 0.00 C ATOM 72 CG2 ILE A 8 -11.956 -9.008 -7.908 1.00 0.00 C ATOM 73 CD1 ILE A 8 -12.155 -11.136 -10.235 1.00 0.00 C ATOM 0 H ILE A 8 -9.420 -12.014 -9.720 1.00 0.00 H new ATOM 0 HA ILE A 8 -9.881 -9.923 -9.213 1.00 0.00 H new ATOM 0 HB ILE A 8 -11.555 -10.816 -6.848 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -12.213 -12.378 -8.501 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -13.427 -11.114 -8.522 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -12.994 -8.953 -7.579 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -11.333 -8.409 -7.244 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -11.877 -8.623 -8.925 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -12.825 -11.788 -10.795 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -12.354 -10.098 -10.500 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -11.121 -11.381 -10.479 1.00 0.00 H new ATOM 85 N LYS A 9 -7.806 -10.202 -7.421 1.00 0.00 N ATOM 86 CA LYS A 9 -6.827 -9.774 -6.429 1.00 0.00 C ATOM 87 C LYS A 9 -5.880 -8.731 -7.013 1.00 0.00 C ATOM 88 O LYS A 9 -5.405 -8.873 -8.140 1.00 0.00 O ATOM 89 CB LYS A 9 -6.028 -10.975 -5.919 1.00 0.00 C ATOM 90 CG LYS A 9 -6.732 -11.752 -4.820 1.00 0.00 C ATOM 91 CD LYS A 9 -5.749 -12.569 -3.998 1.00 0.00 C ATOM 92 CE LYS A 9 -5.341 -13.844 -4.720 1.00 0.00 C ATOM 93 NZ LYS A 9 -4.167 -13.625 -5.610 1.00 0.00 N ATOM 0 H LYS A 9 -7.401 -10.602 -8.267 1.00 0.00 H new ATOM 0 HA LYS A 9 -7.366 -9.323 -5.595 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -5.824 -11.646 -6.753 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -5.064 -10.628 -5.547 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -7.266 -11.060 -4.168 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -7.477 -12.414 -5.261 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -4.863 -11.970 -3.788 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -6.198 -12.822 -3.038 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -5.103 -14.616 -3.988 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -6.180 -14.212 -5.310 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -4.402 -13.930 -6.576 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -3.920 -12.615 -5.616 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -3.358 -14.177 -5.260 1.00 0.00 H new ATOM 107 N GLN A 10 -5.609 -7.685 -6.240 1.00 0.00 N ATOM 108 CA GLN A 10 -4.718 -6.619 -6.682 1.00 0.00 C ATOM 109 C GLN A 10 -3.514 -6.495 -5.753 1.00 0.00 C ATOM 110 O GLN A 10 -3.650 -6.111 -4.591 1.00 0.00 O ATOM 111 CB GLN A 10 -5.470 -5.288 -6.741 1.00 0.00 C ATOM 112 CG GLN A 10 -6.787 -5.367 -7.495 1.00 0.00 C ATOM 113 CD GLN A 10 -6.596 -5.452 -8.997 1.00 0.00 C ATOM 114 OE1 GLN A 10 -5.869 -6.313 -9.493 1.00 0.00 O ATOM 115 NE2 GLN A 10 -7.249 -4.558 -9.729 1.00 0.00 N ATOM 0 H GLN A 10 -5.994 -7.553 -5.305 1.00 0.00 H new ATOM 0 HA GLN A 10 -4.360 -6.871 -7.680 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -5.663 -4.944 -5.725 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -4.833 -4.541 -7.215 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -7.345 -6.239 -7.154 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -7.390 -4.490 -7.258 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -7.841 -3.862 -9.276 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -7.159 -4.567 -10.745 1.00 0.00 H new ATOM 124 N HIS A 11 -2.336 -6.825 -6.273 1.00 0.00 N ATOM 125 CA HIS A 11 -1.107 -6.750 -5.490 1.00 0.00 C ATOM 126 C HIS A 11 -0.229 -5.597 -5.965 1.00 0.00 C ATOM 127 O HIS A 11 0.014 -5.440 -7.162 1.00 0.00 O ATOM 128 CB HIS A 11 -0.336 -8.067 -5.586 1.00 0.00 C ATOM 129 CG HIS A 11 0.222 -8.336 -6.950 1.00 0.00 C ATOM 130 ND1 HIS A 11 1.506 -7.996 -7.318 1.00 0.00 N ATOM 131 CD2 HIS A 11 -0.338 -8.919 -8.036 1.00 0.00 C ATOM 132 CE1 HIS A 11 1.712 -8.355 -8.573 1.00 0.00 C ATOM 133 NE2 HIS A 11 0.608 -8.918 -9.031 1.00 0.00 N ATOM 0 H HIS A 11 -2.206 -7.147 -7.232 1.00 0.00 H new ATOM 0 HA HIS A 11 -1.378 -6.571 -4.450 1.00 0.00 H new ATOM 0 HB2 HIS A 11 0.481 -8.054 -4.864 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -0.997 -8.887 -5.305 1.00 0.00 H new ATOM 0 HD1 HIS A 11 2.190 -7.539 -6.716 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -1.342 -9.312 -8.106 1.00 0.00 H new ATOM 0 HE1 HIS A 11 2.627 -8.213 -9.129 1.00 0.00 H new ATOM 141 N CYS A 12 0.243 -4.791 -5.019 1.00 0.00 N ATOM 142 CA CYS A 12 1.093 -3.651 -5.340 1.00 0.00 C ATOM 143 C CYS A 12 2.200 -4.054 -6.310 1.00 0.00 C ATOM 144 O CYS A 12 2.369 -5.233 -6.621 1.00 0.00 O ATOM 145 CB CYS A 12 1.705 -3.069 -4.064 1.00 0.00 C ATOM 146 SG CYS A 12 2.122 -1.300 -4.179 1.00 0.00 S ATOM 0 H CYS A 12 0.051 -4.907 -4.024 1.00 0.00 H new ATOM 0 HA CYS A 12 0.474 -2.891 -5.818 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.006 -3.214 -3.240 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.608 -3.629 -3.819 1.00 0.00 H new ATOM 151 N ARG A 13 2.952 -3.066 -6.784 1.00 0.00 N ATOM 152 CA ARG A 13 4.043 -3.316 -7.719 1.00 0.00 C ATOM 153 C ARG A 13 5.396 -3.161 -7.031 1.00 0.00 C ATOM 154 O ARG A 13 6.305 -3.966 -7.237 1.00 0.00 O ATOM 155 CB ARG A 13 3.951 -2.360 -8.910 1.00 0.00 C ATOM 156 CG ARG A 13 4.861 -2.740 -10.067 1.00 0.00 C ATOM 157 CD ARG A 13 6.230 -2.092 -9.935 1.00 0.00 C ATOM 158 NE ARG A 13 7.041 -2.277 -11.136 1.00 0.00 N ATOM 159 CZ ARG A 13 8.356 -2.092 -11.170 1.00 0.00 C ATOM 160 NH1 ARG A 13 9.005 -1.720 -10.075 1.00 0.00 N ATOM 161 NH2 ARG A 13 9.024 -2.281 -12.301 1.00 0.00 N ATOM 0 H ARG A 13 2.826 -2.085 -6.536 1.00 0.00 H new ATOM 0 HA ARG A 13 3.953 -4.342 -8.077 1.00 0.00 H new ATOM 0 HB2 ARG A 13 2.920 -2.331 -9.264 1.00 0.00 H new ATOM 0 HB3 ARG A 13 4.202 -1.353 -8.577 1.00 0.00 H new ATOM 0 HG2 ARG A 13 4.972 -3.824 -10.103 1.00 0.00 H new ATOM 0 HG3 ARG A 13 4.402 -2.435 -11.008 1.00 0.00 H new ATOM 0 HD2 ARG A 13 6.109 -1.026 -9.740 1.00 0.00 H new ATOM 0 HD3 ARG A 13 6.751 -2.517 -9.077 1.00 0.00 H new ATOM 0 HE ARG A 13 6.572 -2.564 -11.995 1.00 0.00 H new ATOM 0 HH11 ARG A 13 8.494 -1.575 -9.204 1.00 0.00 H new ATOM 0 HH12 ARG A 13 10.015 -1.579 -10.104 1.00 0.00 H new ATOM 0 HH21 ARG A 13 8.528 -2.568 -13.145 1.00 0.00 H new ATOM 0 HH22 ARG A 13 10.034 -2.139 -12.327 1.00 0.00 H new ATOM 175 N PHE A 14 5.522 -2.121 -6.213 1.00 0.00 N ATOM 176 CA PHE A 14 6.764 -1.859 -5.496 1.00 0.00 C ATOM 177 C PHE A 14 6.927 -2.821 -4.322 1.00 0.00 C ATOM 178 O PHE A 14 7.822 -3.666 -4.317 1.00 0.00 O ATOM 179 CB PHE A 14 6.793 -0.414 -4.994 1.00 0.00 C ATOM 180 CG PHE A 14 6.446 0.595 -6.051 1.00 0.00 C ATOM 181 CD1 PHE A 14 5.124 0.904 -6.325 1.00 0.00 C ATOM 182 CD2 PHE A 14 7.443 1.233 -6.771 1.00 0.00 C ATOM 183 CE1 PHE A 14 4.801 1.832 -7.297 1.00 0.00 C ATOM 184 CE2 PHE A 14 7.126 2.163 -7.744 1.00 0.00 C ATOM 185 CZ PHE A 14 5.804 2.462 -8.008 1.00 0.00 C ATOM 0 H PHE A 14 4.779 -1.446 -6.030 1.00 0.00 H new ATOM 0 HA PHE A 14 7.593 -2.013 -6.187 1.00 0.00 H new ATOM 0 HB2 PHE A 14 6.095 -0.312 -4.163 1.00 0.00 H new ATOM 0 HB3 PHE A 14 7.787 -0.193 -4.604 1.00 0.00 H new ATOM 0 HD1 PHE A 14 4.336 0.414 -5.772 1.00 0.00 H new ATOM 0 HD2 PHE A 14 8.479 1.002 -6.570 1.00 0.00 H new ATOM 0 HE1 PHE A 14 3.766 2.064 -7.500 1.00 0.00 H new ATOM 0 HE2 PHE A 14 7.912 2.655 -8.297 1.00 0.00 H new ATOM 0 HZ PHE A 14 5.555 3.187 -8.769 1.00 0.00 H new ATOM 195 N CYS A 15 6.056 -2.684 -3.328 1.00 0.00 N ATOM 196 CA CYS A 15 6.103 -3.539 -2.147 1.00 0.00 C ATOM 197 C CYS A 15 5.365 -4.851 -2.396 1.00 0.00 C ATOM 198 O CYS A 15 5.314 -5.722 -1.528 1.00 0.00 O ATOM 199 CB CYS A 15 5.490 -2.817 -0.945 1.00 0.00 C ATOM 200 SG CYS A 15 3.675 -2.673 -1.010 1.00 0.00 S ATOM 0 H CYS A 15 5.309 -1.989 -3.316 1.00 0.00 H new ATOM 0 HA CYS A 15 7.148 -3.765 -1.933 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.769 -3.348 -0.035 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.921 -1.818 -0.876 1.00 0.00 H new ATOM 205 N LYS A 16 4.794 -4.985 -3.588 1.00 0.00 N ATOM 206 CA LYS A 16 4.060 -6.191 -3.954 1.00 0.00 C ATOM 207 C LYS A 16 3.287 -6.741 -2.760 1.00 0.00 C ATOM 208 O LYS A 16 3.373 -7.928 -2.445 1.00 0.00 O ATOM 209 CB LYS A 16 5.021 -7.255 -4.488 1.00 0.00 C ATOM 210 CG LYS A 16 5.452 -7.020 -5.925 1.00 0.00 C ATOM 211 CD LYS A 16 6.840 -7.580 -6.189 1.00 0.00 C ATOM 212 CE LYS A 16 7.124 -7.684 -7.680 1.00 0.00 C ATOM 213 NZ LYS A 16 7.729 -6.434 -8.218 1.00 0.00 N ATOM 0 H LYS A 16 4.825 -4.273 -4.318 1.00 0.00 H new ATOM 0 HA LYS A 16 3.347 -5.929 -4.736 1.00 0.00 H new ATOM 0 HB2 LYS A 16 5.906 -7.285 -3.852 1.00 0.00 H new ATOM 0 HB3 LYS A 16 4.544 -8.232 -4.416 1.00 0.00 H new ATOM 0 HG2 LYS A 16 4.736 -7.486 -6.602 1.00 0.00 H new ATOM 0 HG3 LYS A 16 5.443 -5.951 -6.138 1.00 0.00 H new ATOM 0 HD2 LYS A 16 7.587 -6.941 -5.719 1.00 0.00 H new ATOM 0 HD3 LYS A 16 6.930 -8.565 -5.731 1.00 0.00 H new ATOM 0 HE2 LYS A 16 7.797 -8.522 -7.864 1.00 0.00 H new ATOM 0 HE3 LYS A 16 6.197 -7.897 -8.212 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 7.690 -6.449 -9.257 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 7.200 -5.612 -7.863 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 8.720 -6.368 -7.910 1.00 0.00 H new ATOM 227 N LYS A 17 2.531 -5.871 -2.099 1.00 0.00 N ATOM 228 CA LYS A 17 1.740 -6.270 -0.941 1.00 0.00 C ATOM 229 C LYS A 17 0.352 -6.739 -1.365 1.00 0.00 C ATOM 230 O LYS A 17 -0.010 -6.660 -2.539 1.00 0.00 O ATOM 231 CB LYS A 17 1.617 -5.105 0.044 1.00 0.00 C ATOM 232 CG LYS A 17 2.745 -5.045 1.060 1.00 0.00 C ATOM 233 CD LYS A 17 2.459 -4.028 2.152 1.00 0.00 C ATOM 234 CE LYS A 17 1.666 -4.644 3.294 1.00 0.00 C ATOM 235 NZ LYS A 17 2.556 -5.227 4.336 1.00 0.00 N ATOM 0 H LYS A 17 2.449 -4.885 -2.346 1.00 0.00 H new ATOM 0 HA LYS A 17 2.251 -7.100 -0.452 1.00 0.00 H new ATOM 0 HB2 LYS A 17 1.592 -4.169 -0.514 1.00 0.00 H new ATOM 0 HB3 LYS A 17 0.667 -5.186 0.573 1.00 0.00 H new ATOM 0 HG2 LYS A 17 2.886 -6.029 1.506 1.00 0.00 H new ATOM 0 HG3 LYS A 17 3.676 -4.787 0.556 1.00 0.00 H new ATOM 0 HD2 LYS A 17 3.399 -3.629 2.534 1.00 0.00 H new ATOM 0 HD3 LYS A 17 1.903 -3.189 1.733 1.00 0.00 H new ATOM 0 HE2 LYS A 17 1.028 -3.884 3.745 1.00 0.00 H new ATOM 0 HE3 LYS A 17 1.008 -5.420 2.902 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 1.978 -5.637 5.097 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 3.147 -5.970 3.912 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 3.166 -4.482 4.728 1.00 0.00 H new ATOM 249 N LYS A 18 -0.423 -7.226 -0.402 1.00 0.00 N ATOM 250 CA LYS A 18 -1.773 -7.706 -0.674 1.00 0.00 C ATOM 251 C LYS A 18 -2.815 -6.726 -0.146 1.00 0.00 C ATOM 252 O LYS A 18 -2.724 -6.261 0.991 1.00 0.00 O ATOM 253 CB LYS A 18 -1.984 -9.083 -0.040 1.00 0.00 C ATOM 254 CG LYS A 18 -1.343 -10.217 -0.821 1.00 0.00 C ATOM 255 CD LYS A 18 -2.223 -10.666 -1.976 1.00 0.00 C ATOM 256 CE LYS A 18 -1.719 -11.963 -2.589 1.00 0.00 C ATOM 257 NZ LYS A 18 -0.644 -11.722 -3.591 1.00 0.00 N ATOM 0 H LYS A 18 -0.139 -7.299 0.575 1.00 0.00 H new ATOM 0 HA LYS A 18 -1.892 -7.788 -1.754 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -1.577 -9.074 0.971 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.054 -9.273 0.048 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -0.375 -9.894 -1.204 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -1.158 -11.060 -0.155 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -3.246 -10.802 -1.624 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.249 -9.888 -2.739 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -1.341 -12.614 -1.801 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -2.548 -12.486 -3.065 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -0.327 -12.631 -3.986 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -1.011 -11.121 -4.356 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 0.158 -11.246 -3.132 1.00 0.00 H new ATOM 271 N TYR A 19 -3.805 -6.417 -0.977 1.00 0.00 N ATOM 272 CA TYR A 19 -4.864 -5.491 -0.593 1.00 0.00 C ATOM 273 C TYR A 19 -6.225 -5.996 -1.063 1.00 0.00 C ATOM 274 O TYR A 19 -6.497 -6.056 -2.262 1.00 0.00 O ATOM 275 CB TYR A 19 -4.593 -4.104 -1.177 1.00 0.00 C ATOM 276 CG TYR A 19 -3.721 -3.237 -0.297 1.00 0.00 C ATOM 277 CD1 TYR A 19 -4.273 -2.467 0.720 1.00 0.00 C ATOM 278 CD2 TYR A 19 -2.345 -3.186 -0.483 1.00 0.00 C ATOM 279 CE1 TYR A 19 -3.481 -1.673 1.526 1.00 0.00 C ATOM 280 CE2 TYR A 19 -1.544 -2.396 0.320 1.00 0.00 C ATOM 281 CZ TYR A 19 -2.117 -1.641 1.322 1.00 0.00 C ATOM 282 OH TYR A 19 -1.323 -0.852 2.122 1.00 0.00 O ATOM 0 H TYR A 19 -3.896 -6.794 -1.920 1.00 0.00 H new ATOM 0 HA TYR A 19 -4.877 -5.424 0.495 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -4.115 -4.216 -2.150 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -5.543 -3.597 -1.345 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -5.340 -2.490 0.883 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.894 -3.774 -1.269 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -3.927 -1.081 2.311 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -0.476 -2.370 0.164 1.00 0.00 H new ATOM 0 HH TYR A 19 -0.767 -0.272 1.561 1.00 0.00 H new ATOM 292 N SER A 20 -7.076 -6.357 -0.109 1.00 0.00 N ATOM 293 CA SER A 20 -8.409 -6.860 -0.423 1.00 0.00 C ATOM 294 C SER A 20 -8.999 -6.123 -1.622 1.00 0.00 C ATOM 295 O SER A 20 -9.250 -6.719 -2.669 1.00 0.00 O ATOM 296 CB SER A 20 -9.332 -6.711 0.787 1.00 0.00 C ATOM 297 OG SER A 20 -10.573 -7.358 0.565 1.00 0.00 O ATOM 0 H SER A 20 -6.867 -6.311 0.888 1.00 0.00 H new ATOM 0 HA SER A 20 -8.322 -7.917 -0.675 1.00 0.00 H new ATOM 0 HB2 SER A 20 -8.851 -7.133 1.669 1.00 0.00 H new ATOM 0 HB3 SER A 20 -9.501 -5.654 0.991 1.00 0.00 H new ATOM 0 HG SER A 20 -11.144 -7.250 1.354 1.00 0.00 H new ATOM 303 N ASP A 21 -9.217 -4.822 -1.459 1.00 0.00 N ATOM 304 CA ASP A 21 -9.776 -4.002 -2.526 1.00 0.00 C ATOM 305 C ASP A 21 -8.679 -3.225 -3.247 1.00 0.00 C ATOM 306 O ASP A 21 -7.526 -3.214 -2.815 1.00 0.00 O ATOM 307 CB ASP A 21 -10.817 -3.033 -1.962 1.00 0.00 C ATOM 308 CG ASP A 21 -11.547 -2.270 -3.050 1.00 0.00 C ATOM 309 OD1 ASP A 21 -12.131 -2.921 -3.941 1.00 0.00 O ATOM 310 OD2 ASP A 21 -11.535 -1.022 -3.010 1.00 0.00 O ATOM 0 H ASP A 21 -9.015 -4.314 -0.598 1.00 0.00 H new ATOM 0 HA ASP A 21 -10.259 -4.665 -3.244 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -11.540 -3.588 -1.364 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -10.326 -2.326 -1.293 1.00 0.00 H new ATOM 315 N VAL A 22 -9.045 -2.577 -4.348 1.00 0.00 N ATOM 316 CA VAL A 22 -8.091 -1.797 -5.129 1.00 0.00 C ATOM 317 C VAL A 22 -8.136 -0.324 -4.739 1.00 0.00 C ATOM 318 O VAL A 22 -7.122 0.373 -4.785 1.00 0.00 O ATOM 319 CB VAL A 22 -8.365 -1.926 -6.639 1.00 0.00 C ATOM 320 CG1 VAL A 22 -9.451 -0.952 -7.070 1.00 0.00 C ATOM 321 CG2 VAL A 22 -7.088 -1.698 -7.433 1.00 0.00 C ATOM 0 H VAL A 22 -9.995 -2.576 -4.720 1.00 0.00 H new ATOM 0 HA VAL A 22 -7.101 -2.197 -4.911 1.00 0.00 H new ATOM 0 HB VAL A 22 -8.716 -2.938 -6.842 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -9.631 -1.058 -8.140 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -10.370 -1.167 -6.525 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -9.132 0.068 -6.855 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -7.300 -1.793 -8.498 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -6.705 -0.699 -7.227 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -6.343 -2.439 -7.144 1.00 0.00 H new ATOM 331 N LYS A 23 -9.318 0.145 -4.354 1.00 0.00 N ATOM 332 CA LYS A 23 -9.497 1.535 -3.953 1.00 0.00 C ATOM 333 C LYS A 23 -8.440 1.948 -2.934 1.00 0.00 C ATOM 334 O LYS A 23 -7.922 3.063 -2.979 1.00 0.00 O ATOM 335 CB LYS A 23 -10.895 1.743 -3.367 1.00 0.00 C ATOM 336 CG LYS A 23 -12.016 1.436 -4.344 1.00 0.00 C ATOM 337 CD LYS A 23 -12.162 2.533 -5.387 1.00 0.00 C ATOM 338 CE LYS A 23 -13.443 2.369 -6.191 1.00 0.00 C ATOM 339 NZ LYS A 23 -13.354 1.235 -7.152 1.00 0.00 N ATOM 0 H LYS A 23 -10.167 -0.418 -4.311 1.00 0.00 H new ATOM 0 HA LYS A 23 -9.385 2.160 -4.839 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -11.008 1.111 -2.487 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -10.989 2.776 -3.032 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -11.818 0.485 -4.839 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -12.954 1.323 -3.800 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -12.161 3.506 -4.896 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -11.304 2.514 -6.059 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -14.279 2.204 -5.512 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -13.651 3.290 -6.735 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -14.246 1.157 -7.680 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -12.572 1.404 -7.817 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -13.181 0.351 -6.631 1.00 0.00 H new ATOM 353 N ASN A 24 -8.123 1.040 -2.016 1.00 0.00 N ATOM 354 CA ASN A 24 -7.127 1.310 -0.986 1.00 0.00 C ATOM 355 C ASN A 24 -5.717 1.266 -1.567 1.00 0.00 C ATOM 356 O ASN A 24 -4.830 2.000 -1.129 1.00 0.00 O ATOM 357 CB ASN A 24 -7.252 0.295 0.153 1.00 0.00 C ATOM 358 CG ASN A 24 -7.474 -1.117 -0.353 1.00 0.00 C ATOM 359 OD1 ASN A 24 -6.655 -1.657 -1.098 1.00 0.00 O ATOM 360 ND2 ASN A 24 -8.585 -1.723 0.050 1.00 0.00 N ATOM 0 H ASN A 24 -8.542 0.111 -1.965 1.00 0.00 H new ATOM 0 HA ASN A 24 -7.309 2.311 -0.594 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -6.348 0.322 0.761 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -8.081 0.580 0.801 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -8.788 -2.674 -0.258 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -9.236 -1.237 0.668 1.00 0.00 H new ATOM 367 N LEU A 25 -5.518 0.403 -2.557 1.00 0.00 N ATOM 368 CA LEU A 25 -4.216 0.263 -3.200 1.00 0.00 C ATOM 369 C LEU A 25 -3.808 1.561 -3.890 1.00 0.00 C ATOM 370 O LEU A 25 -2.759 2.132 -3.590 1.00 0.00 O ATOM 371 CB LEU A 25 -4.247 -0.880 -4.216 1.00 0.00 C ATOM 372 CG LEU A 25 -3.046 -0.974 -5.157 1.00 0.00 C ATOM 373 CD1 LEU A 25 -1.774 -1.256 -4.373 1.00 0.00 C ATOM 374 CD2 LEU A 25 -3.275 -2.050 -6.209 1.00 0.00 C ATOM 0 H LEU A 25 -6.242 -0.210 -2.932 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.480 0.035 -2.429 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.331 -1.821 -3.672 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.149 -0.779 -4.820 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.931 -0.016 -5.664 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -0.930 -1.320 -5.060 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -1.601 -0.451 -3.659 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -1.878 -2.200 -3.838 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.410 -2.103 -6.870 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -3.417 -3.013 -5.719 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -4.163 -1.806 -6.792 1.00 0.00 H new ATOM 386 N ILE A 26 -4.645 2.023 -4.814 1.00 0.00 N ATOM 387 CA ILE A 26 -4.373 3.255 -5.543 1.00 0.00 C ATOM 388 C ILE A 26 -3.868 4.348 -4.607 1.00 0.00 C ATOM 389 O ILE A 26 -2.879 5.021 -4.897 1.00 0.00 O ATOM 390 CB ILE A 26 -5.627 3.762 -6.279 1.00 0.00 C ATOM 391 CG1 ILE A 26 -5.946 2.860 -7.472 1.00 0.00 C ATOM 392 CG2 ILE A 26 -5.429 5.201 -6.733 1.00 0.00 C ATOM 393 CD1 ILE A 26 -6.855 1.701 -7.128 1.00 0.00 C ATOM 0 H ILE A 26 -5.517 1.562 -5.075 1.00 0.00 H new ATOM 0 HA ILE A 26 -3.601 3.024 -6.276 1.00 0.00 H new ATOM 0 HB ILE A 26 -6.471 3.732 -5.590 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -6.414 3.458 -8.254 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -5.014 2.471 -7.882 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -6.324 5.545 -7.252 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -5.246 5.834 -5.865 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -4.575 5.255 -7.408 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -7.038 1.105 -8.022 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -6.381 1.080 -6.368 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -7.802 2.082 -6.746 1.00 0.00 H new ATOM 405 N LYS A 27 -4.555 4.519 -3.482 1.00 0.00 N ATOM 406 CA LYS A 27 -4.176 5.528 -2.500 1.00 0.00 C ATOM 407 C LYS A 27 -2.886 5.136 -1.787 1.00 0.00 C ATOM 408 O LYS A 27 -2.048 5.986 -1.485 1.00 0.00 O ATOM 409 CB LYS A 27 -5.298 5.721 -1.478 1.00 0.00 C ATOM 410 CG LYS A 27 -5.163 6.994 -0.660 1.00 0.00 C ATOM 411 CD LYS A 27 -6.221 7.071 0.429 1.00 0.00 C ATOM 412 CE LYS A 27 -5.866 8.116 1.476 1.00 0.00 C ATOM 413 NZ LYS A 27 -6.936 8.257 2.502 1.00 0.00 N ATOM 0 H LYS A 27 -5.377 3.972 -3.228 1.00 0.00 H new ATOM 0 HA LYS A 27 -4.008 6.467 -3.027 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -6.255 5.734 -2.000 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -5.314 4.865 -0.803 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -4.171 7.035 -0.209 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -5.251 7.860 -1.316 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -7.186 7.313 -0.016 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -6.325 6.097 0.906 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -4.930 7.840 1.962 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -5.701 9.077 0.989 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -6.657 8.978 3.198 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -7.823 8.545 2.041 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -7.076 7.347 2.985 1.00 0.00 H new ATOM 427 N HIS A 28 -2.731 3.842 -1.522 1.00 0.00 N ATOM 428 CA HIS A 28 -1.542 3.338 -0.845 1.00 0.00 C ATOM 429 C HIS A 28 -0.283 3.664 -1.644 1.00 0.00 C ATOM 430 O HIS A 28 0.632 4.314 -1.139 1.00 0.00 O ATOM 431 CB HIS A 28 -1.650 1.827 -0.637 1.00 0.00 C ATOM 432 CG HIS A 28 -0.324 1.144 -0.501 1.00 0.00 C ATOM 433 ND1 HIS A 28 0.418 1.166 0.661 1.00 0.00 N ATOM 434 CD2 HIS A 28 0.392 0.416 -1.390 1.00 0.00 C ATOM 435 CE1 HIS A 28 1.534 0.482 0.481 1.00 0.00 C ATOM 436 NE2 HIS A 28 1.543 0.016 -0.755 1.00 0.00 N ATOM 0 H HIS A 28 -3.414 3.124 -1.766 1.00 0.00 H new ATOM 0 HA HIS A 28 -1.472 3.827 0.127 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -2.242 1.633 0.257 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -2.190 1.391 -1.478 1.00 0.00 H new ATOM 0 HD1 HIS A 28 0.148 1.637 1.525 1.00 0.00 H new ATOM 0 HD2 HIS A 28 0.111 0.192 -2.408 1.00 0.00 H new ATOM 0 HE1 HIS A 28 2.308 0.330 1.219 1.00 0.00 H new ATOM 444 N ILE A 29 -0.245 3.208 -2.891 1.00 0.00 N ATOM 445 CA ILE A 29 0.901 3.453 -3.759 1.00 0.00 C ATOM 446 C ILE A 29 1.481 4.844 -3.525 1.00 0.00 C ATOM 447 O ILE A 29 2.672 4.993 -3.251 1.00 0.00 O ATOM 448 CB ILE A 29 0.523 3.310 -5.245 1.00 0.00 C ATOM 449 CG1 ILE A 29 0.271 1.841 -5.590 1.00 0.00 C ATOM 450 CG2 ILE A 29 1.618 3.887 -6.128 1.00 0.00 C ATOM 451 CD1 ILE A 29 -0.304 1.636 -6.974 1.00 0.00 C ATOM 0 H ILE A 29 -0.994 2.667 -3.323 1.00 0.00 H new ATOM 0 HA ILE A 29 1.651 2.703 -3.510 1.00 0.00 H new ATOM 0 HB ILE A 29 -0.395 3.869 -5.427 1.00 0.00 H new ATOM 0 HG12 ILE A 29 1.209 1.291 -5.510 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -0.412 1.415 -4.855 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.336 3.778 -7.175 1.00 0.00 H new ATOM 0 HG22 ILE A 29 1.753 4.943 -5.896 1.00 0.00 H new ATOM 0 HG23 ILE A 29 2.551 3.353 -5.946 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -0.457 0.571 -7.150 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -1.258 2.157 -7.053 1.00 0.00 H new ATOM 0 HD13 ILE A 29 0.388 2.031 -7.718 1.00 0.00 H new ATOM 463 N ARG A 30 0.630 5.859 -3.632 1.00 0.00 N ATOM 464 CA ARG A 30 1.058 7.238 -3.432 1.00 0.00 C ATOM 465 C ARG A 30 1.337 7.512 -1.957 1.00 0.00 C ATOM 466 O ARG A 30 2.140 8.382 -1.618 1.00 0.00 O ATOM 467 CB ARG A 30 -0.010 8.206 -3.947 1.00 0.00 C ATOM 468 CG ARG A 30 -0.412 7.955 -5.392 1.00 0.00 C ATOM 469 CD ARG A 30 -1.521 8.897 -5.832 1.00 0.00 C ATOM 470 NE ARG A 30 -1.505 9.125 -7.275 1.00 0.00 N ATOM 471 CZ ARG A 30 -0.513 9.740 -7.910 1.00 0.00 C ATOM 472 NH1 ARG A 30 0.537 10.184 -7.234 1.00 0.00 N ATOM 473 NH2 ARG A 30 -0.571 9.910 -9.225 1.00 0.00 N ATOM 0 H ARG A 30 -0.359 5.752 -3.856 1.00 0.00 H new ATOM 0 HA ARG A 30 1.979 7.391 -3.994 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -0.894 8.129 -3.314 1.00 0.00 H new ATOM 0 HB3 ARG A 30 0.361 9.227 -3.854 1.00 0.00 H new ATOM 0 HG2 ARG A 30 0.455 8.084 -6.040 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -0.744 6.923 -5.505 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -2.486 8.482 -5.541 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -1.415 9.850 -5.313 1.00 0.00 H new ATOM 0 HE ARG A 30 -2.298 8.794 -7.825 1.00 0.00 H new ATOM 0 HH11 ARG A 30 0.585 10.054 -6.223 1.00 0.00 H new ATOM 0 HH12 ARG A 30 1.297 10.656 -7.724 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -1.377 9.569 -9.748 1.00 0.00 H new ATOM 0 HH22 ARG A 30 0.191 10.382 -9.712 1.00 0.00 H new ATOM 487 N ASP A 31 0.670 6.764 -1.085 1.00 0.00 N ATOM 488 CA ASP A 31 0.847 6.925 0.353 1.00 0.00 C ATOM 489 C ASP A 31 2.281 6.606 0.764 1.00 0.00 C ATOM 490 O ASP A 31 2.910 7.365 1.500 1.00 0.00 O ATOM 491 CB ASP A 31 -0.127 6.023 1.113 1.00 0.00 C ATOM 492 CG ASP A 31 -0.494 6.583 2.473 1.00 0.00 C ATOM 493 OD1 ASP A 31 0.306 7.365 3.029 1.00 0.00 O ATOM 494 OD2 ASP A 31 -1.581 6.239 2.982 1.00 0.00 O ATOM 0 H ASP A 31 0.002 6.040 -1.349 1.00 0.00 H new ATOM 0 HA ASP A 31 0.639 7.965 0.605 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -1.033 5.891 0.521 1.00 0.00 H new ATOM 0 HB3 ASP A 31 0.318 5.036 1.238 1.00 0.00 H new ATOM 499 N MET A 32 2.791 5.476 0.283 1.00 0.00 N ATOM 500 CA MET A 32 4.152 5.057 0.600 1.00 0.00 C ATOM 501 C MET A 32 5.062 5.202 -0.615 1.00 0.00 C ATOM 502 O MET A 32 6.162 5.747 -0.517 1.00 0.00 O ATOM 503 CB MET A 32 4.160 3.607 1.088 1.00 0.00 C ATOM 504 CG MET A 32 3.558 3.429 2.473 1.00 0.00 C ATOM 505 SD MET A 32 4.484 4.300 3.751 1.00 0.00 S ATOM 506 CE MET A 32 5.951 3.279 3.861 1.00 0.00 C ATOM 0 H MET A 32 2.283 4.835 -0.327 1.00 0.00 H new ATOM 0 HA MET A 32 4.530 5.702 1.393 1.00 0.00 H new ATOM 0 HB2 MET A 32 3.608 2.990 0.379 1.00 0.00 H new ATOM 0 HB3 MET A 32 5.187 3.241 1.097 1.00 0.00 H new ATOM 0 HG2 MET A 32 2.529 3.789 2.466 1.00 0.00 H new ATOM 0 HG3 MET A 32 3.523 2.367 2.716 1.00 0.00 H new ATOM 0 HE1 MET A 32 6.522 3.557 4.747 1.00 0.00 H new ATOM 0 HE2 MET A 32 5.660 2.231 3.930 1.00 0.00 H new ATOM 0 HE3 MET A 32 6.565 3.427 2.973 1.00 0.00 H new ATOM 516 N HIS A 33 4.598 4.710 -1.759 1.00 0.00 N ATOM 517 CA HIS A 33 5.371 4.785 -2.994 1.00 0.00 C ATOM 518 C HIS A 33 4.949 5.991 -3.827 1.00 0.00 C ATOM 519 O HIS A 33 4.516 5.847 -4.970 1.00 0.00 O ATOM 520 CB HIS A 33 5.199 3.502 -3.808 1.00 0.00 C ATOM 521 CG HIS A 33 4.995 2.281 -2.965 1.00 0.00 C ATOM 522 ND1 HIS A 33 5.851 1.917 -1.947 1.00 0.00 N ATOM 523 CD2 HIS A 33 4.024 1.339 -2.992 1.00 0.00 C ATOM 524 CE1 HIS A 33 5.417 0.803 -1.386 1.00 0.00 C ATOM 525 NE2 HIS A 33 4.309 0.431 -2.002 1.00 0.00 N ATOM 0 H HIS A 33 3.690 4.255 -1.857 1.00 0.00 H new ATOM 0 HA HIS A 33 6.422 4.899 -2.729 1.00 0.00 H new ATOM 0 HB2 HIS A 33 4.347 3.618 -4.478 1.00 0.00 H new ATOM 0 HB3 HIS A 33 6.079 3.358 -4.434 1.00 0.00 H new ATOM 0 HD1 HIS A 33 6.689 2.429 -1.670 1.00 0.00 H new ATOM 0 HD2 HIS A 33 3.181 1.307 -3.667 1.00 0.00 H new ATOM 0 HE1 HIS A 33 5.888 0.284 -0.564 1.00 0.00 H new ATOM 533 N ASP A 34 5.076 7.179 -3.246 1.00 0.00 N ATOM 534 CA ASP A 34 4.708 8.410 -3.935 1.00 0.00 C ATOM 535 C ASP A 34 5.689 8.717 -5.063 1.00 0.00 C ATOM 536 O ASP A 34 6.906 8.630 -4.900 1.00 0.00 O ATOM 537 CB ASP A 34 4.664 9.578 -2.949 1.00 0.00 C ATOM 538 CG ASP A 34 5.039 10.897 -3.596 1.00 0.00 C ATOM 539 OD1 ASP A 34 4.753 11.069 -4.800 1.00 0.00 O ATOM 540 OD2 ASP A 34 5.618 11.757 -2.900 1.00 0.00 O ATOM 0 H ASP A 34 5.431 7.315 -2.300 1.00 0.00 H new ATOM 0 HA ASP A 34 3.717 8.272 -4.368 1.00 0.00 H new ATOM 0 HB2 ASP A 34 3.662 9.656 -2.527 1.00 0.00 H new ATOM 0 HB3 ASP A 34 5.344 9.377 -2.121 1.00 0.00 H new ATOM 545 N PRO A 35 5.149 9.084 -6.234 1.00 0.00 N ATOM 546 CA PRO A 35 5.959 9.410 -7.412 1.00 0.00 C ATOM 547 C PRO A 35 6.725 10.718 -7.244 1.00 0.00 C ATOM 548 O PRO A 35 6.201 11.689 -6.699 1.00 0.00 O ATOM 549 CB PRO A 35 4.922 9.538 -8.531 1.00 0.00 C ATOM 550 CG PRO A 35 3.655 9.899 -7.835 1.00 0.00 C ATOM 551 CD PRO A 35 3.706 9.209 -6.500 1.00 0.00 C ATOM 0 HA PRO A 35 6.722 8.656 -7.604 1.00 0.00 H new ATOM 0 HB2 PRO A 35 5.210 10.304 -9.251 1.00 0.00 H new ATOM 0 HB3 PRO A 35 4.818 8.604 -9.083 1.00 0.00 H new ATOM 0 HG2 PRO A 35 3.570 10.979 -7.713 1.00 0.00 H new ATOM 0 HG3 PRO A 35 2.788 9.574 -8.410 1.00 0.00 H new ATOM 0 HD2 PRO A 35 3.204 9.792 -5.727 1.00 0.00 H new ATOM 0 HD3 PRO A 35 3.218 8.235 -6.532 1.00 0.00 H new ATOM 559 N GLN A 36 7.968 10.735 -7.716 1.00 0.00 N ATOM 560 CA GLN A 36 8.806 11.924 -7.617 1.00 0.00 C ATOM 561 C GLN A 36 7.982 13.190 -7.828 1.00 0.00 C ATOM 562 O GLN A 36 8.063 14.134 -7.043 1.00 0.00 O ATOM 563 CB GLN A 36 9.939 11.861 -8.642 1.00 0.00 C ATOM 564 CG GLN A 36 11.084 12.815 -8.342 1.00 0.00 C ATOM 565 CD GLN A 36 12.011 13.006 -9.526 1.00 0.00 C ATOM 566 OE1 GLN A 36 11.839 12.376 -10.571 1.00 0.00 O ATOM 567 NE2 GLN A 36 13.000 13.877 -9.370 1.00 0.00 N ATOM 0 H GLN A 36 8.416 9.939 -8.170 1.00 0.00 H new ATOM 0 HA GLN A 36 9.234 11.954 -6.615 1.00 0.00 H new ATOM 0 HB2 GLN A 36 10.326 10.843 -8.681 1.00 0.00 H new ATOM 0 HB3 GLN A 36 9.537 12.088 -9.630 1.00 0.00 H new ATOM 0 HG2 GLN A 36 10.678 13.782 -8.044 1.00 0.00 H new ATOM 0 HG3 GLN A 36 11.656 12.435 -7.495 1.00 0.00 H new ATOM 0 HE21 GLN A 36 13.105 14.377 -8.487 1.00 0.00 H new ATOM 0 HE22 GLN A 36 13.655 14.047 -10.133 1.00 0.00 H new ATOM 576 N ASP A 37 7.189 13.202 -8.894 1.00 0.00 N ATOM 577 CA ASP A 37 6.349 14.352 -9.209 1.00 0.00 C ATOM 578 C ASP A 37 4.959 14.192 -8.600 1.00 0.00 C ATOM 579 O ASP A 37 4.609 14.944 -7.692 1.00 0.00 O ATOM 580 CB ASP A 37 6.238 14.530 -10.724 1.00 0.00 C ATOM 581 CG ASP A 37 5.803 15.930 -11.112 1.00 0.00 C ATOM 582 OD1 ASP A 37 6.683 16.797 -11.289 1.00 0.00 O ATOM 583 OD2 ASP A 37 4.581 16.158 -11.237 1.00 0.00 O ATOM 0 H ASP A 37 7.110 12.429 -9.554 1.00 0.00 H new ATOM 0 HA ASP A 37 6.814 15.239 -8.780 1.00 0.00 H new ATOM 0 HB2 ASP A 37 7.202 14.311 -11.184 1.00 0.00 H new ATOM 0 HB3 ASP A 37 5.524 13.808 -11.120 1.00 0.00 H new TER 588 ASP A 37 HETATM 589 ZN ZN A 181 2.773 -0.832 -1.943 1.00 0.00 ZN