USER MOD reduce.3.24.130724 H: found=0, std=0, add=295, rem=0, adj=11 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 Single : A 1 GLY N :NH3+ -135:sc= 0.0168 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 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 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= -0.0568 X(o=-0.057,f=-0.035) USER MOD Single : A 11 HIS : no HE2:sc= -1.82 K(o=-1.8,f=-2.4) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= -0.138 USER MOD Single : A 23 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0468) USER MOD Single : A 24 ASN : amide:sc= -3.69! C(o=-3.7!,f=-6.6!) USER MOD Single : A 27 LYS NZ :NH3+ -163:sc= -0.285 (180deg=-0.878) USER MOD Single : A 32 MET CE :methyl -161:sc= -0.0383 (180deg=-0.324) USER MOD Single : A 36 GLN : amide:sc= 0 X(o=0,f=-0.016) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.885 -26.268 -17.565 1.00 0.00 N ATOM 2 CA GLY A 1 -9.327 -26.142 -17.680 1.00 0.00 C ATOM 3 C GLY A 1 -9.741 -24.891 -18.429 1.00 0.00 C ATOM 4 O GLY A 1 -9.063 -24.466 -19.364 1.00 0.00 O ATOM 0 H1 GLY A 1 -7.603 -27.244 -17.787 1.00 0.00 H new ATOM 0 H2 GLY A 1 -7.425 -25.615 -18.231 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.592 -26.035 -16.595 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -9.725 -27.017 -18.193 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -9.768 -26.128 -16.683 1.00 0.00 H new ATOM 8 N SER A 2 -10.859 -24.301 -18.018 1.00 0.00 N ATOM 9 CA SER A 2 -11.367 -23.094 -18.661 1.00 0.00 C ATOM 10 C SER A 2 -10.570 -21.869 -18.223 1.00 0.00 C ATOM 11 O SER A 2 -9.768 -21.938 -17.291 1.00 0.00 O ATOM 12 CB SER A 2 -12.847 -22.899 -18.329 1.00 0.00 C ATOM 13 OG SER A 2 -13.636 -23.935 -18.887 1.00 0.00 O ATOM 0 H SER A 2 -11.430 -24.639 -17.243 1.00 0.00 H new ATOM 0 HA SER A 2 -11.256 -23.212 -19.739 1.00 0.00 H new ATOM 0 HB2 SER A 2 -12.981 -22.878 -17.247 1.00 0.00 H new ATOM 0 HB3 SER A 2 -13.184 -21.935 -18.710 1.00 0.00 H new ATOM 0 HG SER A 2 -14.578 -23.788 -18.659 1.00 0.00 H new ATOM 19 N SER A 3 -10.796 -20.750 -18.902 1.00 0.00 N ATOM 20 CA SER A 3 -10.097 -19.509 -18.587 1.00 0.00 C ATOM 21 C SER A 3 -11.051 -18.490 -17.971 1.00 0.00 C ATOM 22 O SER A 3 -11.704 -17.727 -18.680 1.00 0.00 O ATOM 23 CB SER A 3 -9.454 -18.927 -19.847 1.00 0.00 C ATOM 24 OG SER A 3 -8.241 -19.591 -20.154 1.00 0.00 O ATOM 0 H SER A 3 -11.458 -20.676 -19.674 1.00 0.00 H new ATOM 0 HA SER A 3 -9.316 -19.735 -17.861 1.00 0.00 H new ATOM 0 HB2 SER A 3 -10.144 -19.017 -20.686 1.00 0.00 H new ATOM 0 HB3 SER A 3 -9.264 -17.863 -19.704 1.00 0.00 H new ATOM 0 HG SER A 3 -7.851 -19.202 -20.964 1.00 0.00 H new ATOM 30 N GLY A 4 -11.124 -18.484 -16.643 1.00 0.00 N ATOM 31 CA GLY A 4 -12.000 -17.556 -15.952 1.00 0.00 C ATOM 32 C GLY A 4 -11.304 -16.256 -15.599 1.00 0.00 C ATOM 33 O GLY A 4 -11.017 -15.440 -16.474 1.00 0.00 O ATOM 0 H GLY A 4 -10.592 -19.105 -16.034 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -12.866 -17.343 -16.579 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -12.374 -18.024 -15.041 1.00 0.00 H new ATOM 37 N SER A 5 -11.032 -16.063 -14.312 1.00 0.00 N ATOM 38 CA SER A 5 -10.370 -14.851 -13.844 1.00 0.00 C ATOM 39 C SER A 5 -8.960 -15.158 -13.349 1.00 0.00 C ATOM 40 O SER A 5 -8.696 -16.242 -12.829 1.00 0.00 O ATOM 41 CB SER A 5 -11.185 -14.199 -12.725 1.00 0.00 C ATOM 42 OG SER A 5 -11.480 -15.132 -11.700 1.00 0.00 O ATOM 0 H SER A 5 -11.260 -16.730 -13.575 1.00 0.00 H new ATOM 0 HA SER A 5 -10.299 -14.159 -14.683 1.00 0.00 H new ATOM 0 HB2 SER A 5 -10.629 -13.359 -12.308 1.00 0.00 H new ATOM 0 HB3 SER A 5 -12.112 -13.797 -13.133 1.00 0.00 H new ATOM 0 HG SER A 5 -12.000 -14.691 -10.996 1.00 0.00 H new ATOM 48 N SER A 6 -8.059 -14.196 -13.516 1.00 0.00 N ATOM 49 CA SER A 6 -6.674 -14.364 -13.091 1.00 0.00 C ATOM 50 C SER A 6 -6.409 -13.606 -11.793 1.00 0.00 C ATOM 51 O SER A 6 -5.388 -12.934 -11.652 1.00 0.00 O ATOM 52 CB SER A 6 -5.720 -13.878 -14.183 1.00 0.00 C ATOM 53 OG SER A 6 -5.887 -12.492 -14.426 1.00 0.00 O ATOM 0 H SER A 6 -8.263 -13.292 -13.942 1.00 0.00 H new ATOM 0 HA SER A 6 -6.500 -15.425 -12.914 1.00 0.00 H new ATOM 0 HB2 SER A 6 -4.690 -14.077 -13.886 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.900 -14.436 -15.102 1.00 0.00 H new ATOM 0 HG SER A 6 -5.265 -12.205 -15.127 1.00 0.00 H new ATOM 59 N GLY A 7 -7.337 -13.720 -10.848 1.00 0.00 N ATOM 60 CA GLY A 7 -7.186 -13.041 -9.575 1.00 0.00 C ATOM 61 C GLY A 7 -7.674 -11.607 -9.621 1.00 0.00 C ATOM 62 O GLY A 7 -6.881 -10.680 -9.785 1.00 0.00 O ATOM 0 H GLY A 7 -8.191 -14.271 -10.942 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -7.738 -13.585 -8.809 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.136 -13.055 -9.282 1.00 0.00 H new ATOM 66 N ILE A 8 -8.983 -11.424 -9.479 1.00 0.00 N ATOM 67 CA ILE A 8 -9.575 -10.092 -9.506 1.00 0.00 C ATOM 68 C ILE A 8 -8.753 -9.109 -8.679 1.00 0.00 C ATOM 69 O ILE A 8 -8.231 -8.125 -9.203 1.00 0.00 O ATOM 70 CB ILE A 8 -11.021 -10.108 -8.976 1.00 0.00 C ATOM 71 CG1 ILE A 8 -11.880 -11.064 -9.806 1.00 0.00 C ATOM 72 CG2 ILE A 8 -11.608 -8.705 -8.998 1.00 0.00 C ATOM 73 CD1 ILE A 8 -12.140 -10.576 -11.214 1.00 0.00 C ATOM 0 H ILE A 8 -9.653 -12.181 -9.344 1.00 0.00 H new ATOM 0 HA ILE A 8 -9.582 -9.770 -10.547 1.00 0.00 H new ATOM 0 HB ILE A 8 -11.011 -10.460 -7.945 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -11.387 -12.035 -9.852 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -12.834 -11.214 -9.300 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -12.630 -8.732 -8.621 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -11.006 -8.049 -8.369 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -11.609 -8.327 -10.020 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -12.755 -11.304 -11.744 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -12.661 -9.619 -11.177 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -11.192 -10.453 -11.737 1.00 0.00 H new ATOM 85 N LYS A 9 -8.642 -9.382 -7.384 1.00 0.00 N ATOM 86 CA LYS A 9 -7.882 -8.523 -6.483 1.00 0.00 C ATOM 87 C LYS A 9 -6.559 -8.106 -7.117 1.00 0.00 C ATOM 88 O LYS A 9 -6.007 -8.823 -7.950 1.00 0.00 O ATOM 89 CB LYS A 9 -7.620 -9.244 -5.158 1.00 0.00 C ATOM 90 CG LYS A 9 -6.564 -10.331 -5.256 1.00 0.00 C ATOM 91 CD LYS A 9 -7.176 -11.672 -5.624 1.00 0.00 C ATOM 92 CE LYS A 9 -6.114 -12.668 -6.063 1.00 0.00 C ATOM 93 NZ LYS A 9 -6.585 -14.075 -5.933 1.00 0.00 N ATOM 0 H LYS A 9 -9.069 -10.192 -6.934 1.00 0.00 H new ATOM 0 HA LYS A 9 -8.472 -7.627 -6.291 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -7.309 -8.513 -4.412 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -8.552 -9.685 -4.803 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -5.821 -10.052 -6.003 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -6.041 -10.418 -4.304 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -7.720 -12.072 -4.768 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -7.901 -11.534 -6.426 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -5.838 -12.472 -7.099 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -5.215 -12.529 -5.462 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -5.832 -14.723 -6.242 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -6.824 -14.271 -4.940 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -7.428 -14.215 -6.526 1.00 0.00 H new ATOM 107 N GLN A 10 -6.057 -6.943 -6.715 1.00 0.00 N ATOM 108 CA GLN A 10 -4.798 -6.431 -7.244 1.00 0.00 C ATOM 109 C GLN A 10 -3.665 -6.632 -6.243 1.00 0.00 C ATOM 110 O GLN A 10 -3.901 -6.777 -5.043 1.00 0.00 O ATOM 111 CB GLN A 10 -4.931 -4.947 -7.591 1.00 0.00 C ATOM 112 CG GLN A 10 -5.789 -4.684 -8.818 1.00 0.00 C ATOM 113 CD GLN A 10 -5.126 -5.138 -10.102 1.00 0.00 C ATOM 114 OE1 GLN A 10 -5.648 -5.996 -10.815 1.00 0.00 O ATOM 115 NE2 GLN A 10 -3.968 -4.563 -10.406 1.00 0.00 N ATOM 0 H GLN A 10 -6.502 -6.338 -6.025 1.00 0.00 H new ATOM 0 HA GLN A 10 -4.561 -6.988 -8.150 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -5.359 -4.420 -6.738 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -3.937 -4.531 -7.757 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -6.744 -5.197 -8.706 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -6.006 -3.618 -8.883 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -3.571 -3.856 -9.787 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -3.475 -4.828 -11.259 1.00 0.00 H new ATOM 124 N HIS A 11 -2.434 -6.639 -6.744 1.00 0.00 N ATOM 125 CA HIS A 11 -1.263 -6.821 -5.893 1.00 0.00 C ATOM 126 C HIS A 11 -0.198 -5.773 -6.201 1.00 0.00 C ATOM 127 O HIS A 11 0.351 -5.737 -7.303 1.00 0.00 O ATOM 128 CB HIS A 11 -0.684 -8.224 -6.080 1.00 0.00 C ATOM 129 CG HIS A 11 -1.703 -9.315 -5.951 1.00 0.00 C ATOM 130 ND1 HIS A 11 -2.691 -9.536 -6.887 1.00 0.00 N ATOM 131 CD2 HIS A 11 -1.882 -10.250 -4.989 1.00 0.00 C ATOM 132 CE1 HIS A 11 -3.435 -10.559 -6.506 1.00 0.00 C ATOM 133 NE2 HIS A 11 -2.964 -11.010 -5.357 1.00 0.00 N ATOM 0 H HIS A 11 -2.221 -6.521 -7.735 1.00 0.00 H new ATOM 0 HA HIS A 11 -1.576 -6.700 -4.856 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -0.218 -8.288 -7.063 1.00 0.00 H new ATOM 0 HB3 HIS A 11 0.103 -8.384 -5.343 1.00 0.00 H new ATOM 0 HD1 HIS A 11 -2.826 -8.994 -7.740 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -1.285 -10.375 -4.098 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -4.283 -10.958 -7.042 1.00 0.00 H new ATOM 141 N CYS A 12 0.088 -4.922 -5.223 1.00 0.00 N ATOM 142 CA CYS A 12 1.086 -3.872 -5.389 1.00 0.00 C ATOM 143 C CYS A 12 2.343 -4.417 -6.061 1.00 0.00 C ATOM 144 O CYS A 12 2.615 -5.617 -6.009 1.00 0.00 O ATOM 145 CB CYS A 12 1.444 -3.260 -4.033 1.00 0.00 C ATOM 146 SG CYS A 12 2.000 -1.528 -4.123 1.00 0.00 S ATOM 0 H CYS A 12 -0.358 -4.938 -4.306 1.00 0.00 H new ATOM 0 HA CYS A 12 0.660 -3.099 -6.028 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.574 -3.318 -3.379 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.229 -3.859 -3.572 1.00 0.00 H new ATOM 151 N ARG A 13 3.104 -3.528 -6.690 1.00 0.00 N ATOM 152 CA ARG A 13 4.331 -3.920 -7.372 1.00 0.00 C ATOM 153 C ARG A 13 5.559 -3.450 -6.597 1.00 0.00 C ATOM 154 O ARG A 13 6.604 -4.100 -6.616 1.00 0.00 O ATOM 155 CB ARG A 13 4.359 -3.344 -8.789 1.00 0.00 C ATOM 156 CG ARG A 13 3.604 -4.187 -9.804 1.00 0.00 C ATOM 157 CD ARG A 13 4.071 -3.900 -11.223 1.00 0.00 C ATOM 158 NE ARG A 13 3.556 -2.628 -11.722 1.00 0.00 N ATOM 159 CZ ARG A 13 3.685 -2.227 -12.982 1.00 0.00 C ATOM 160 NH1 ARG A 13 4.307 -2.995 -13.865 1.00 0.00 N ATOM 161 NH2 ARG A 13 3.189 -1.056 -13.361 1.00 0.00 N ATOM 0 H ARG A 13 2.893 -2.531 -6.741 1.00 0.00 H new ATOM 0 HA ARG A 13 4.353 -5.008 -7.428 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.932 -2.341 -8.773 1.00 0.00 H new ATOM 0 HB3 ARG A 13 5.396 -3.244 -9.111 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.747 -5.244 -9.579 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.536 -3.986 -9.723 1.00 0.00 H new ATOM 0 HD2 ARG A 13 5.161 -3.886 -11.250 1.00 0.00 H new ATOM 0 HD3 ARG A 13 3.746 -4.706 -11.881 1.00 0.00 H new ATOM 0 HE ARG A 13 3.071 -2.014 -11.068 1.00 0.00 H new ATOM 0 HH11 ARG A 13 4.688 -3.897 -13.578 1.00 0.00 H new ATOM 0 HH12 ARG A 13 4.405 -2.685 -14.832 1.00 0.00 H new ATOM 0 HH21 ARG A 13 2.708 -0.463 -12.685 1.00 0.00 H new ATOM 0 HH22 ARG A 13 3.289 -0.749 -14.329 1.00 0.00 H new ATOM 175 N PHE A 14 5.424 -2.317 -5.915 1.00 0.00 N ATOM 176 CA PHE A 14 6.521 -1.759 -5.134 1.00 0.00 C ATOM 177 C PHE A 14 6.787 -2.602 -3.890 1.00 0.00 C ATOM 178 O PHE A 14 7.901 -3.084 -3.679 1.00 0.00 O ATOM 179 CB PHE A 14 6.206 -0.318 -4.730 1.00 0.00 C ATOM 180 CG PHE A 14 5.888 0.576 -5.894 1.00 0.00 C ATOM 181 CD1 PHE A 14 4.617 0.592 -6.445 1.00 0.00 C ATOM 182 CD2 PHE A 14 6.861 1.399 -6.438 1.00 0.00 C ATOM 183 CE1 PHE A 14 4.321 1.413 -7.517 1.00 0.00 C ATOM 184 CE2 PHE A 14 6.570 2.223 -7.510 1.00 0.00 C ATOM 185 CZ PHE A 14 5.299 2.229 -8.050 1.00 0.00 C ATOM 0 H PHE A 14 4.565 -1.768 -5.888 1.00 0.00 H new ATOM 0 HA PHE A 14 7.417 -1.767 -5.755 1.00 0.00 H new ATOM 0 HB2 PHE A 14 5.361 -0.319 -4.042 1.00 0.00 H new ATOM 0 HB3 PHE A 14 7.058 0.093 -4.189 1.00 0.00 H new ATOM 0 HD1 PHE A 14 3.848 -0.044 -6.032 1.00 0.00 H new ATOM 0 HD2 PHE A 14 7.857 1.397 -6.021 1.00 0.00 H new ATOM 0 HE1 PHE A 14 3.326 1.416 -7.937 1.00 0.00 H new ATOM 0 HE2 PHE A 14 7.336 2.861 -7.925 1.00 0.00 H new ATOM 0 HZ PHE A 14 5.070 2.871 -8.888 1.00 0.00 H new ATOM 195 N CYS A 15 5.757 -2.775 -3.069 1.00 0.00 N ATOM 196 CA CYS A 15 5.877 -3.558 -1.845 1.00 0.00 C ATOM 197 C CYS A 15 5.537 -5.024 -2.101 1.00 0.00 C ATOM 198 O CYS A 15 5.931 -5.907 -1.339 1.00 0.00 O ATOM 199 CB CYS A 15 4.959 -2.992 -0.761 1.00 0.00 C ATOM 200 SG CYS A 15 3.184 -3.105 -1.156 1.00 0.00 S ATOM 0 H CYS A 15 4.829 -2.383 -3.229 1.00 0.00 H new ATOM 0 HA CYS A 15 6.911 -3.497 -1.504 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.147 -3.522 0.173 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.217 -1.947 -0.591 1.00 0.00 H new ATOM 205 N LYS A 16 4.804 -5.275 -3.180 1.00 0.00 N ATOM 206 CA LYS A 16 4.411 -6.633 -3.540 1.00 0.00 C ATOM 207 C LYS A 16 3.549 -7.257 -2.447 1.00 0.00 C ATOM 208 O LYS A 16 3.742 -8.414 -2.075 1.00 0.00 O ATOM 209 CB LYS A 16 5.651 -7.497 -3.782 1.00 0.00 C ATOM 210 CG LYS A 16 6.244 -7.334 -5.170 1.00 0.00 C ATOM 211 CD LYS A 16 5.605 -8.288 -6.166 1.00 0.00 C ATOM 212 CE LYS A 16 6.351 -8.293 -7.491 1.00 0.00 C ATOM 213 NZ LYS A 16 5.907 -9.407 -8.373 1.00 0.00 N ATOM 0 H LYS A 16 4.470 -4.556 -3.821 1.00 0.00 H new ATOM 0 HA LYS A 16 3.825 -6.584 -4.458 1.00 0.00 H new ATOM 0 HB2 LYS A 16 6.409 -7.246 -3.040 1.00 0.00 H new ATOM 0 HB3 LYS A 16 5.390 -8.544 -3.628 1.00 0.00 H new ATOM 0 HG2 LYS A 16 6.105 -6.307 -5.508 1.00 0.00 H new ATOM 0 HG3 LYS A 16 7.318 -7.514 -5.131 1.00 0.00 H new ATOM 0 HD2 LYS A 16 5.593 -9.295 -5.750 1.00 0.00 H new ATOM 0 HD3 LYS A 16 4.567 -8.000 -6.333 1.00 0.00 H new ATOM 0 HE2 LYS A 16 6.194 -7.342 -8.000 1.00 0.00 H new ATOM 0 HE3 LYS A 16 7.421 -8.382 -7.305 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 6.439 -9.376 -9.266 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 6.080 -10.316 -7.898 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 4.891 -9.309 -8.572 1.00 0.00 H new ATOM 227 N LYS A 17 2.595 -6.484 -1.939 1.00 0.00 N ATOM 228 CA LYS A 17 1.700 -6.961 -0.891 1.00 0.00 C ATOM 229 C LYS A 17 0.351 -7.370 -1.473 1.00 0.00 C ATOM 230 O LYS A 17 0.124 -7.263 -2.678 1.00 0.00 O ATOM 231 CB LYS A 17 1.502 -5.877 0.171 1.00 0.00 C ATOM 232 CG LYS A 17 2.576 -5.875 1.245 1.00 0.00 C ATOM 233 CD LYS A 17 2.667 -4.526 1.940 1.00 0.00 C ATOM 234 CE LYS A 17 3.317 -4.648 3.310 1.00 0.00 C ATOM 235 NZ LYS A 17 4.803 -4.602 3.225 1.00 0.00 N ATOM 0 H LYS A 17 2.422 -5.524 -2.236 1.00 0.00 H new ATOM 0 HA LYS A 17 2.156 -7.836 -0.428 1.00 0.00 H new ATOM 0 HB2 LYS A 17 1.485 -4.902 -0.316 1.00 0.00 H new ATOM 0 HB3 LYS A 17 0.529 -6.015 0.642 1.00 0.00 H new ATOM 0 HG2 LYS A 17 2.358 -6.650 1.980 1.00 0.00 H new ATOM 0 HG3 LYS A 17 3.539 -6.121 0.798 1.00 0.00 H new ATOM 0 HD2 LYS A 17 3.242 -3.836 1.323 1.00 0.00 H new ATOM 0 HD3 LYS A 17 1.668 -4.102 2.046 1.00 0.00 H new ATOM 0 HE2 LYS A 17 2.965 -3.841 3.952 1.00 0.00 H new ATOM 0 HE3 LYS A 17 3.009 -5.584 3.776 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 5.208 -4.688 4.179 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 5.141 -5.387 2.633 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 5.099 -3.698 2.804 1.00 0.00 H new ATOM 249 N LYS A 18 -0.543 -7.839 -0.609 1.00 0.00 N ATOM 250 CA LYS A 18 -1.871 -8.262 -1.035 1.00 0.00 C ATOM 251 C LYS A 18 -2.935 -7.277 -0.561 1.00 0.00 C ATOM 252 O LYS A 18 -2.908 -6.823 0.584 1.00 0.00 O ATOM 253 CB LYS A 18 -2.181 -9.661 -0.498 1.00 0.00 C ATOM 254 CG LYS A 18 -1.238 -10.733 -1.015 1.00 0.00 C ATOM 255 CD LYS A 18 -1.390 -12.031 -0.239 1.00 0.00 C ATOM 256 CE LYS A 18 -0.092 -12.825 -0.221 1.00 0.00 C ATOM 257 NZ LYS A 18 -0.196 -14.037 0.638 1.00 0.00 N ATOM 0 H LYS A 18 -0.371 -7.936 0.392 1.00 0.00 H new ATOM 0 HA LYS A 18 -1.884 -8.287 -2.125 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -2.134 -9.642 0.591 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.203 -9.927 -0.768 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.436 -10.914 -2.071 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.209 -10.381 -0.939 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -1.697 -11.811 0.783 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.180 -12.634 -0.687 1.00 0.00 H new ATOM 0 HE2 LYS A 18 0.167 -13.121 -1.238 1.00 0.00 H new ATOM 0 HE3 LYS A 18 0.717 -12.191 0.142 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 0.708 -14.551 0.624 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -0.418 -13.753 1.614 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -0.951 -14.655 0.277 1.00 0.00 H new ATOM 271 N TYR A 19 -3.871 -6.952 -1.445 1.00 0.00 N ATOM 272 CA TYR A 19 -4.943 -6.020 -1.116 1.00 0.00 C ATOM 273 C TYR A 19 -6.289 -6.543 -1.606 1.00 0.00 C ATOM 274 O TYR A 19 -6.367 -7.236 -2.621 1.00 0.00 O ATOM 275 CB TYR A 19 -4.661 -4.648 -1.732 1.00 0.00 C ATOM 276 CG TYR A 19 -3.871 -3.729 -0.829 1.00 0.00 C ATOM 277 CD1 TYR A 19 -2.482 -3.747 -0.830 1.00 0.00 C ATOM 278 CD2 TYR A 19 -4.513 -2.842 0.026 1.00 0.00 C ATOM 279 CE1 TYR A 19 -1.755 -2.910 -0.006 1.00 0.00 C ATOM 280 CE2 TYR A 19 -3.795 -2.000 0.853 1.00 0.00 C ATOM 281 CZ TYR A 19 -2.417 -2.038 0.834 1.00 0.00 C ATOM 282 OH TYR A 19 -1.697 -1.201 1.656 1.00 0.00 O ATOM 0 H TYR A 19 -3.909 -7.320 -2.395 1.00 0.00 H new ATOM 0 HA TYR A 19 -4.985 -5.922 -0.031 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -4.115 -4.784 -2.665 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -5.608 -4.170 -1.983 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -1.961 -4.428 -1.487 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -5.592 -2.810 0.044 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -0.675 -2.938 -0.019 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -4.310 -1.316 1.511 1.00 0.00 H new ATOM 0 HH TYR A 19 -2.313 -0.650 2.183 1.00 0.00 H new ATOM 292 N SER A 20 -7.349 -6.206 -0.878 1.00 0.00 N ATOM 293 CA SER A 20 -8.693 -6.644 -1.235 1.00 0.00 C ATOM 294 C SER A 20 -9.361 -5.638 -2.169 1.00 0.00 C ATOM 295 O SER A 20 -9.751 -5.976 -3.286 1.00 0.00 O ATOM 296 CB SER A 20 -9.542 -6.831 0.023 1.00 0.00 C ATOM 297 OG SER A 20 -9.564 -5.650 0.805 1.00 0.00 O ATOM 0 H SER A 20 -7.303 -5.631 -0.037 1.00 0.00 H new ATOM 0 HA SER A 20 -8.612 -7.599 -1.755 1.00 0.00 H new ATOM 0 HB2 SER A 20 -10.559 -7.103 -0.258 1.00 0.00 H new ATOM 0 HB3 SER A 20 -9.144 -7.655 0.615 1.00 0.00 H new ATOM 0 HG SER A 20 -10.115 -5.796 1.602 1.00 0.00 H new ATOM 303 N ASP A 21 -9.491 -4.402 -1.701 1.00 0.00 N ATOM 304 CA ASP A 21 -10.111 -3.346 -2.492 1.00 0.00 C ATOM 305 C ASP A 21 -9.058 -2.550 -3.257 1.00 0.00 C ATOM 306 O ASP A 21 -8.081 -2.076 -2.677 1.00 0.00 O ATOM 307 CB ASP A 21 -10.920 -2.412 -1.591 1.00 0.00 C ATOM 308 CG ASP A 21 -12.272 -2.991 -1.222 1.00 0.00 C ATOM 309 OD1 ASP A 21 -12.904 -3.625 -2.092 1.00 0.00 O ATOM 310 OD2 ASP A 21 -12.697 -2.810 -0.062 1.00 0.00 O ATOM 0 H ASP A 21 -9.175 -4.107 -0.777 1.00 0.00 H new ATOM 0 HA ASP A 21 -10.782 -3.813 -3.213 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -10.354 -2.209 -0.682 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -11.063 -1.457 -2.097 1.00 0.00 H new ATOM 315 N VAL A 22 -9.263 -2.407 -4.562 1.00 0.00 N ATOM 316 CA VAL A 22 -8.332 -1.668 -5.406 1.00 0.00 C ATOM 317 C VAL A 22 -8.195 -0.223 -4.940 1.00 0.00 C ATOM 318 O VAL A 22 -7.098 0.336 -4.929 1.00 0.00 O ATOM 319 CB VAL A 22 -8.779 -1.680 -6.880 1.00 0.00 C ATOM 320 CG1 VAL A 22 -9.873 -0.649 -7.115 1.00 0.00 C ATOM 321 CG2 VAL A 22 -7.593 -1.430 -7.799 1.00 0.00 C ATOM 0 H VAL A 22 -10.066 -2.793 -5.058 1.00 0.00 H new ATOM 0 HA VAL A 22 -7.366 -2.167 -5.323 1.00 0.00 H new ATOM 0 HB VAL A 22 -9.186 -2.665 -7.110 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -10.176 -0.672 -8.162 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -10.731 -0.879 -6.484 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -9.497 0.344 -6.868 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -7.928 -1.442 -8.836 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -7.154 -0.459 -7.571 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -6.846 -2.210 -7.650 1.00 0.00 H new ATOM 331 N LYS A 23 -9.316 0.377 -4.554 1.00 0.00 N ATOM 332 CA LYS A 23 -9.323 1.757 -4.084 1.00 0.00 C ATOM 333 C LYS A 23 -8.235 1.982 -3.039 1.00 0.00 C ATOM 334 O LYS A 23 -7.444 2.917 -3.144 1.00 0.00 O ATOM 335 CB LYS A 23 -10.691 2.111 -3.496 1.00 0.00 C ATOM 336 CG LYS A 23 -11.781 2.264 -4.542 1.00 0.00 C ATOM 337 CD LYS A 23 -11.569 3.505 -5.392 1.00 0.00 C ATOM 338 CE LYS A 23 -12.610 3.611 -6.495 1.00 0.00 C ATOM 339 NZ LYS A 23 -13.975 3.852 -5.949 1.00 0.00 N ATOM 0 H LYS A 23 -10.232 -0.071 -4.558 1.00 0.00 H new ATOM 0 HA LYS A 23 -9.122 2.405 -4.937 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -10.985 1.336 -2.788 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -10.606 3.041 -2.933 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -11.798 1.382 -5.182 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -12.752 2.320 -4.051 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -11.616 4.392 -4.760 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -10.572 3.479 -5.833 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -12.341 4.422 -7.171 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -12.611 2.693 -7.083 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -14.635 4.036 -6.732 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -14.290 3.014 -5.420 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -13.954 4.675 -5.313 1.00 0.00 H new ATOM 353 N ASN A 24 -8.201 1.116 -2.031 1.00 0.00 N ATOM 354 CA ASN A 24 -7.209 1.219 -0.967 1.00 0.00 C ATOM 355 C ASN A 24 -5.794 1.135 -1.533 1.00 0.00 C ATOM 356 O ASN A 24 -4.907 1.888 -1.129 1.00 0.00 O ATOM 357 CB ASN A 24 -7.423 0.113 0.068 1.00 0.00 C ATOM 358 CG ASN A 24 -6.302 0.049 1.086 1.00 0.00 C ATOM 359 OD1 ASN A 24 -5.278 0.718 0.942 1.00 0.00 O ATOM 360 ND2 ASN A 24 -6.491 -0.758 2.124 1.00 0.00 N ATOM 0 H ASN A 24 -8.849 0.335 -1.929 1.00 0.00 H new ATOM 0 HA ASN A 24 -7.331 2.188 -0.483 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -8.369 0.280 0.583 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -7.502 -0.847 -0.442 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -5.772 -0.842 2.842 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -7.355 -1.294 2.203 1.00 0.00 H new ATOM 367 N LEU A 25 -5.591 0.215 -2.469 1.00 0.00 N ATOM 368 CA LEU A 25 -4.284 0.033 -3.091 1.00 0.00 C ATOM 369 C LEU A 25 -3.781 1.340 -3.694 1.00 0.00 C ATOM 370 O LEU A 25 -2.753 1.873 -3.274 1.00 0.00 O ATOM 371 CB LEU A 25 -4.359 -1.046 -4.173 1.00 0.00 C ATOM 372 CG LEU A 25 -3.144 -1.158 -5.095 1.00 0.00 C ATOM 373 CD1 LEU A 25 -1.900 -1.516 -4.296 1.00 0.00 C ATOM 374 CD2 LEU A 25 -3.395 -2.188 -6.186 1.00 0.00 C ATOM 0 H LEU A 25 -6.314 -0.416 -2.814 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.582 -0.283 -2.319 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.511 -2.010 -3.687 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.239 -0.856 -4.787 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.981 -0.190 -5.569 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -1.045 -1.592 -4.968 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -1.710 -0.742 -3.553 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -2.052 -2.471 -3.794 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.520 -2.254 -6.832 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -3.585 -3.160 -5.732 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -4.261 -1.889 -6.777 1.00 0.00 H new ATOM 386 N ILE A 26 -4.512 1.852 -4.678 1.00 0.00 N ATOM 387 CA ILE A 26 -4.141 3.099 -5.336 1.00 0.00 C ATOM 388 C ILE A 26 -3.637 4.124 -4.326 1.00 0.00 C ATOM 389 O ILE A 26 -2.512 4.614 -4.431 1.00 0.00 O ATOM 390 CB ILE A 26 -5.327 3.700 -6.112 1.00 0.00 C ATOM 391 CG1 ILE A 26 -5.809 2.724 -7.187 1.00 0.00 C ATOM 392 CG2 ILE A 26 -4.932 5.030 -6.737 1.00 0.00 C ATOM 393 CD1 ILE A 26 -7.286 2.844 -7.494 1.00 0.00 C ATOM 0 H ILE A 26 -5.365 1.423 -5.037 1.00 0.00 H new ATOM 0 HA ILE A 26 -3.342 2.860 -6.038 1.00 0.00 H new ATOM 0 HB ILE A 26 -6.146 3.877 -5.414 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -5.241 2.894 -8.102 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -5.595 1.705 -6.864 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -5.781 5.442 -7.282 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -4.632 5.725 -5.953 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -4.100 4.876 -7.424 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -7.557 2.122 -8.265 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -7.863 2.645 -6.591 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -7.503 3.852 -7.848 1.00 0.00 H new ATOM 405 N LYS A 27 -4.475 4.444 -3.346 1.00 0.00 N ATOM 406 CA LYS A 27 -4.115 5.408 -2.314 1.00 0.00 C ATOM 407 C LYS A 27 -2.817 5.005 -1.622 1.00 0.00 C ATOM 408 O LYS A 27 -1.955 5.844 -1.358 1.00 0.00 O ATOM 409 CB LYS A 27 -5.240 5.527 -1.283 1.00 0.00 C ATOM 410 CG LYS A 27 -5.122 6.753 -0.394 1.00 0.00 C ATOM 411 CD LYS A 27 -5.718 6.503 0.981 1.00 0.00 C ATOM 412 CE LYS A 27 -4.679 5.955 1.948 1.00 0.00 C ATOM 413 NZ LYS A 27 -4.459 4.495 1.757 1.00 0.00 N ATOM 0 H LYS A 27 -5.410 4.049 -3.245 1.00 0.00 H new ATOM 0 HA LYS A 27 -3.966 6.376 -2.792 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -6.197 5.557 -1.804 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -5.245 4.634 -0.658 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -4.073 7.030 -0.292 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -5.630 7.595 -0.864 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -6.129 7.433 1.375 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -6.546 5.799 0.897 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -3.737 6.486 1.808 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -5.001 6.143 2.972 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -3.980 4.104 2.593 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -5.375 4.020 1.628 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -3.868 4.340 0.916 1.00 0.00 H new ATOM 427 N HIS A 28 -2.683 3.715 -1.330 1.00 0.00 N ATOM 428 CA HIS A 28 -1.489 3.200 -0.670 1.00 0.00 C ATOM 429 C HIS A 28 -0.242 3.487 -1.501 1.00 0.00 C ATOM 430 O HIS A 28 0.794 3.882 -0.967 1.00 0.00 O ATOM 431 CB HIS A 28 -1.621 1.696 -0.430 1.00 0.00 C ATOM 432 CG HIS A 28 -0.306 0.982 -0.360 1.00 0.00 C ATOM 433 ND1 HIS A 28 0.519 1.032 0.744 1.00 0.00 N ATOM 434 CD2 HIS A 28 0.325 0.198 -1.265 1.00 0.00 C ATOM 435 CE1 HIS A 28 1.601 0.310 0.514 1.00 0.00 C ATOM 436 NE2 HIS A 28 1.508 -0.207 -0.698 1.00 0.00 N ATOM 0 H HIS A 28 -3.387 3.007 -1.540 1.00 0.00 H new ATOM 0 HA HIS A 28 -1.389 3.706 0.290 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -2.164 1.531 0.501 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -2.219 1.260 -1.230 1.00 0.00 H new ATOM 0 HD1 HIS A 28 0.324 1.546 1.603 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -0.035 -0.061 -2.250 1.00 0.00 H new ATOM 0 HE1 HIS A 28 2.422 0.167 1.200 1.00 0.00 H new ATOM 444 N ILE A 29 -0.351 3.285 -2.810 1.00 0.00 N ATOM 445 CA ILE A 29 0.768 3.522 -3.714 1.00 0.00 C ATOM 446 C ILE A 29 1.335 4.925 -3.531 1.00 0.00 C ATOM 447 O ILE A 29 2.512 5.093 -3.212 1.00 0.00 O ATOM 448 CB ILE A 29 0.351 3.337 -5.186 1.00 0.00 C ATOM 449 CG1 ILE A 29 -0.238 1.941 -5.400 1.00 0.00 C ATOM 450 CG2 ILE A 29 1.542 3.563 -6.105 1.00 0.00 C ATOM 451 CD1 ILE A 29 -0.946 1.782 -6.727 1.00 0.00 C ATOM 0 H ILE A 29 -1.202 2.958 -3.268 1.00 0.00 H new ATOM 0 HA ILE A 29 1.535 2.788 -3.466 1.00 0.00 H new ATOM 0 HB ILE A 29 -0.415 4.074 -5.428 1.00 0.00 H new ATOM 0 HG12 ILE A 29 0.562 1.204 -5.333 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -0.940 1.724 -4.595 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.232 3.429 -7.141 1.00 0.00 H new ATOM 0 HG22 ILE A 29 1.921 4.576 -5.967 1.00 0.00 H new ATOM 0 HG23 ILE A 29 2.328 2.846 -5.865 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -1.338 0.769 -6.811 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -1.768 2.496 -6.789 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -0.243 1.967 -7.539 1.00 0.00 H new ATOM 463 N ARG A 30 0.489 5.930 -3.732 1.00 0.00 N ATOM 464 CA ARG A 30 0.906 7.320 -3.588 1.00 0.00 C ATOM 465 C ARG A 30 1.145 7.667 -2.122 1.00 0.00 C ATOM 466 O ARG A 30 1.706 8.716 -1.805 1.00 0.00 O ATOM 467 CB ARG A 30 -0.151 8.256 -4.179 1.00 0.00 C ATOM 468 CG ARG A 30 -0.388 8.045 -5.665 1.00 0.00 C ATOM 469 CD ARG A 30 -1.414 9.026 -6.210 1.00 0.00 C ATOM 470 NE ARG A 30 -0.800 10.283 -6.630 1.00 0.00 N ATOM 471 CZ ARG A 30 -1.351 11.112 -7.510 1.00 0.00 C ATOM 472 NH1 ARG A 30 -2.520 10.818 -8.061 1.00 0.00 N ATOM 473 NH2 ARG A 30 -0.730 12.237 -7.842 1.00 0.00 N ATOM 0 H ARG A 30 -0.489 5.808 -3.995 1.00 0.00 H new ATOM 0 HA ARG A 30 1.842 7.450 -4.132 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -1.091 8.112 -3.646 1.00 0.00 H new ATOM 0 HB3 ARG A 30 0.156 9.288 -4.012 1.00 0.00 H new ATOM 0 HG2 ARG A 30 0.552 8.162 -6.205 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -0.730 7.025 -5.839 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -1.933 8.575 -7.056 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -2.165 9.227 -5.446 1.00 0.00 H new ATOM 0 HE ARG A 30 0.101 10.538 -6.226 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -2.999 9.953 -7.810 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -2.940 11.456 -8.736 1.00 0.00 H new ATOM 0 HH21 ARG A 30 0.171 12.466 -7.422 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -1.153 12.873 -8.518 1.00 0.00 H new ATOM 487 N ASP A 31 0.715 6.779 -1.232 1.00 0.00 N ATOM 488 CA ASP A 31 0.883 6.991 0.201 1.00 0.00 C ATOM 489 C ASP A 31 2.333 6.763 0.618 1.00 0.00 C ATOM 490 O ASP A 31 2.937 7.604 1.282 1.00 0.00 O ATOM 491 CB ASP A 31 -0.040 6.058 0.987 1.00 0.00 C ATOM 492 CG ASP A 31 -0.029 6.352 2.475 1.00 0.00 C ATOM 493 OD1 ASP A 31 -0.477 7.449 2.865 1.00 0.00 O ATOM 494 OD2 ASP A 31 0.429 5.484 3.248 1.00 0.00 O ATOM 0 H ASP A 31 0.248 5.906 -1.478 1.00 0.00 H new ATOM 0 HA ASP A 31 0.618 8.025 0.424 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -1.057 6.154 0.608 1.00 0.00 H new ATOM 0 HB3 ASP A 31 0.266 5.025 0.821 1.00 0.00 H new ATOM 499 N MET A 32 2.883 5.619 0.225 1.00 0.00 N ATOM 500 CA MET A 32 4.262 5.281 0.558 1.00 0.00 C ATOM 501 C MET A 32 5.138 5.276 -0.691 1.00 0.00 C ATOM 502 O MET A 32 6.283 5.727 -0.660 1.00 0.00 O ATOM 503 CB MET A 32 4.323 3.914 1.243 1.00 0.00 C ATOM 504 CG MET A 32 3.626 3.879 2.593 1.00 0.00 C ATOM 505 SD MET A 32 4.697 4.412 3.942 1.00 0.00 S ATOM 506 CE MET A 32 5.794 3.003 4.081 1.00 0.00 C ATOM 0 H MET A 32 2.396 4.911 -0.324 1.00 0.00 H new ATOM 0 HA MET A 32 4.641 6.040 1.242 1.00 0.00 H new ATOM 0 HB2 MET A 32 3.869 3.169 0.590 1.00 0.00 H new ATOM 0 HB3 MET A 32 5.367 3.629 1.375 1.00 0.00 H new ATOM 0 HG2 MET A 32 2.745 4.520 2.559 1.00 0.00 H new ATOM 0 HG3 MET A 32 3.276 2.866 2.791 1.00 0.00 H new ATOM 0 HE1 MET A 32 6.281 3.016 5.056 1.00 0.00 H new ATOM 0 HE2 MET A 32 5.220 2.083 3.975 1.00 0.00 H new ATOM 0 HE3 MET A 32 6.550 3.051 3.297 1.00 0.00 H new ATOM 516 N HIS A 33 4.592 4.764 -1.789 1.00 0.00 N ATOM 517 CA HIS A 33 5.324 4.701 -3.049 1.00 0.00 C ATOM 518 C HIS A 33 5.162 5.998 -3.837 1.00 0.00 C ATOM 519 O HIS A 33 4.739 5.985 -4.993 1.00 0.00 O ATOM 520 CB HIS A 33 4.839 3.518 -3.887 1.00 0.00 C ATOM 521 CG HIS A 33 4.691 2.250 -3.104 1.00 0.00 C ATOM 522 ND1 HIS A 33 5.595 1.850 -2.142 1.00 0.00 N ATOM 523 CD2 HIS A 33 3.737 1.291 -3.143 1.00 0.00 C ATOM 524 CE1 HIS A 33 5.203 0.700 -1.624 1.00 0.00 C ATOM 525 NE2 HIS A 33 4.078 0.339 -2.214 1.00 0.00 N ATOM 0 H HIS A 33 3.645 4.387 -1.832 1.00 0.00 H new ATOM 0 HA HIS A 33 6.381 4.565 -2.820 1.00 0.00 H new ATOM 0 HB2 HIS A 33 3.879 3.771 -4.337 1.00 0.00 H new ATOM 0 HB3 HIS A 33 5.540 3.351 -4.705 1.00 0.00 H new ATOM 0 HD1 HIS A 33 6.435 2.362 -1.873 1.00 0.00 H new ATOM 0 HD2 HIS A 33 2.869 1.277 -3.785 1.00 0.00 H new ATOM 0 HE1 HIS A 33 5.715 0.149 -0.850 1.00 0.00 H new ATOM 533 N ASP A 34 5.500 7.116 -3.203 1.00 0.00 N ATOM 534 CA ASP A 34 5.392 8.421 -3.845 1.00 0.00 C ATOM 535 C ASP A 34 6.771 8.972 -4.192 1.00 0.00 C ATOM 536 O ASP A 34 7.334 9.801 -3.476 1.00 0.00 O ATOM 537 CB ASP A 34 4.652 9.401 -2.933 1.00 0.00 C ATOM 538 CG ASP A 34 4.649 10.814 -3.483 1.00 0.00 C ATOM 539 OD1 ASP A 34 4.509 10.971 -4.714 1.00 0.00 O ATOM 540 OD2 ASP A 34 4.789 11.763 -2.683 1.00 0.00 O ATOM 0 H ASP A 34 5.851 7.145 -2.246 1.00 0.00 H new ATOM 0 HA ASP A 34 4.827 8.299 -4.769 1.00 0.00 H new ATOM 0 HB2 ASP A 34 3.624 9.064 -2.800 1.00 0.00 H new ATOM 0 HB3 ASP A 34 5.118 9.399 -1.948 1.00 0.00 H new ATOM 545 N PRO A 35 7.332 8.501 -5.316 1.00 0.00 N ATOM 546 CA PRO A 35 8.653 8.932 -5.783 1.00 0.00 C ATOM 547 C PRO A 35 8.651 10.377 -6.272 1.00 0.00 C ATOM 548 O PRO A 35 7.742 10.798 -6.985 1.00 0.00 O ATOM 549 CB PRO A 35 8.949 7.976 -6.940 1.00 0.00 C ATOM 550 CG PRO A 35 7.609 7.545 -7.428 1.00 0.00 C ATOM 551 CD PRO A 35 6.719 7.511 -6.218 1.00 0.00 C ATOM 0 HA PRO A 35 9.397 8.902 -4.987 1.00 0.00 H new ATOM 0 HB2 PRO A 35 9.516 8.472 -7.728 1.00 0.00 H new ATOM 0 HB3 PRO A 35 9.542 7.124 -6.608 1.00 0.00 H new ATOM 0 HG2 PRO A 35 7.224 8.239 -8.176 1.00 0.00 H new ATOM 0 HG3 PRO A 35 7.663 6.564 -7.901 1.00 0.00 H new ATOM 0 HD2 PRO A 35 5.692 7.776 -6.467 1.00 0.00 H new ATOM 0 HD3 PRO A 35 6.692 6.519 -5.767 1.00 0.00 H new ATOM 559 N GLN A 36 9.676 11.129 -5.883 1.00 0.00 N ATOM 560 CA GLN A 36 9.792 12.526 -6.283 1.00 0.00 C ATOM 561 C GLN A 36 10.378 12.644 -7.686 1.00 0.00 C ATOM 562 O GLN A 36 11.284 13.442 -7.926 1.00 0.00 O ATOM 563 CB GLN A 36 10.663 13.293 -5.287 1.00 0.00 C ATOM 564 CG GLN A 36 12.092 12.779 -5.208 1.00 0.00 C ATOM 565 CD GLN A 36 12.881 13.422 -4.084 1.00 0.00 C ATOM 566 OE1 GLN A 36 12.482 13.371 -2.921 1.00 0.00 O ATOM 567 NE2 GLN A 36 14.010 14.032 -4.427 1.00 0.00 N ATOM 0 H GLN A 36 10.437 10.794 -5.292 1.00 0.00 H new ATOM 0 HA GLN A 36 8.792 12.960 -6.289 1.00 0.00 H new ATOM 0 HB2 GLN A 36 10.679 14.346 -5.567 1.00 0.00 H new ATOM 0 HB3 GLN A 36 10.209 13.233 -4.298 1.00 0.00 H new ATOM 0 HG2 GLN A 36 12.078 11.698 -5.066 1.00 0.00 H new ATOM 0 HG3 GLN A 36 12.596 12.969 -6.156 1.00 0.00 H new ATOM 0 HE21 GLN A 36 14.303 14.050 -5.404 1.00 0.00 H new ATOM 0 HE22 GLN A 36 14.584 14.482 -3.714 1.00 0.00 H new ATOM 576 N ASP A 37 9.855 11.845 -8.610 1.00 0.00 N ATOM 577 CA ASP A 37 10.325 11.861 -9.990 1.00 0.00 C ATOM 578 C ASP A 37 9.540 12.871 -10.821 1.00 0.00 C ATOM 579 O ASP A 37 9.735 12.934 -12.033 1.00 0.00 O ATOM 580 CB ASP A 37 10.203 10.467 -10.608 1.00 0.00 C ATOM 581 CG ASP A 37 10.450 10.474 -12.104 1.00 0.00 C ATOM 582 OD1 ASP A 37 11.621 10.326 -12.512 1.00 0.00 O ATOM 583 OD2 ASP A 37 9.473 10.629 -12.867 1.00 0.00 O ATOM 0 H ASP A 37 9.105 11.178 -8.428 1.00 0.00 H new ATOM 0 HA ASP A 37 11.374 12.159 -9.987 1.00 0.00 H new ATOM 0 HB2 ASP A 37 10.916 9.796 -10.128 1.00 0.00 H new ATOM 0 HB3 ASP A 37 9.208 10.070 -10.409 1.00 0.00 H new TER 588 ASP A 37 HETATM 589 ZN ZN A 181 2.668 -0.949 -2.036 1.00 0.00 ZN