USER MOD reduce.3.24.130724 H: found=0, std=0, add=294, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 287 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 36 CYS SG : rot -162:sc= -23.8! USER MOD Set 1.2: A 39 CYS SG : rot -117:sc= -7.56! USER MOD Set 1.3: A 41 LYS NZ :NH3+ 156:sc= 0.183 (180deg=0) USER MOD Set 1.4: A 44 HIS : no HE2:sc= -16.6! C(o=-55!,f=-61!) USER MOD Set 1.5: A 49 CYS SG : rot -50:sc= -7.52! USER MOD Set 1.6: A 50 THR OG1 : rot 62:sc= 0.228 USER MOD Set 2.1: A 15 CYS SG : rot -108:sc= -20! USER MOD Set 2.2: A 18 CYS SG : rot -100:sc= -11! USER MOD Set 2.3: A 23 HIS :FLIP no HE2:sc= -15.3! C(o=-53!,f=-51!) USER MOD Set 2.4: A 28 CYS SG : rot 92:sc= -5.04! USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= -4! C(o=-4!,f=-5.8!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -0.174 K(o=-0.17,f=-2.4!) USER MOD Single : A 33 LYS NZ :NH3+ -162:sc= 0.0361 (180deg=0.00553) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN : amide:sc= -0.0149 X(o=-0.015,f=-0.015) USER MOD Single : A 46 MET CE :methyl -125:sc= -4.79! (180deg=-7.44!) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 39 N VAL A 13 21.443 -30.139 9.637 1.00 0.00 N ATOM 40 CA VAL A 13 21.709 -31.107 10.693 1.00 0.00 C ATOM 41 C VAL A 13 21.621 -32.514 10.117 1.00 0.00 C ATOM 42 O VAL A 13 20.599 -32.892 9.551 1.00 0.00 O ATOM 43 CB VAL A 13 20.696 -30.951 11.836 1.00 0.00 C ATOM 44 CG1 VAL A 13 19.255 -31.002 11.296 1.00 0.00 C ATOM 45 CG2 VAL A 13 20.900 -32.075 12.862 1.00 0.00 C ATOM 0 HA VAL A 13 22.708 -30.932 11.091 1.00 0.00 H new ATOM 0 HB VAL A 13 20.856 -29.984 12.313 1.00 0.00 H new ATOM 0 HG11 VAL A 13 18.553 -30.890 12.122 1.00 0.00 H new ATOM 0 HG12 VAL A 13 19.106 -30.194 10.580 1.00 0.00 H new ATOM 0 HG13 VAL A 13 19.085 -31.959 10.803 1.00 0.00 H new ATOM 0 HG21 VAL A 13 20.180 -31.963 13.673 1.00 0.00 H new ATOM 0 HG22 VAL A 13 20.754 -33.041 12.378 1.00 0.00 H new ATOM 0 HG23 VAL A 13 21.911 -32.021 13.265 1.00 0.00 H new ATOM 55 N LYS A 14 22.685 -33.294 10.266 1.00 0.00 N ATOM 56 CA LYS A 14 22.676 -34.652 9.750 1.00 0.00 C ATOM 57 C LYS A 14 21.751 -35.508 10.604 1.00 0.00 C ATOM 58 O LYS A 14 21.771 -35.411 11.830 1.00 0.00 O ATOM 59 CB LYS A 14 24.092 -35.219 9.768 1.00 0.00 C ATOM 60 CG LYS A 14 24.933 -34.488 8.723 1.00 0.00 C ATOM 61 CD LYS A 14 26.371 -34.981 8.792 1.00 0.00 C ATOM 62 CE LYS A 14 27.213 -34.244 7.757 1.00 0.00 C ATOM 63 NZ LYS A 14 28.606 -34.761 7.811 1.00 0.00 N ATOM 0 H LYS A 14 23.549 -33.014 10.731 1.00 0.00 H new ATOM 0 HA LYS A 14 22.314 -34.653 8.722 1.00 0.00 H new ATOM 0 HB2 LYS A 14 24.533 -35.099 10.757 1.00 0.00 H new ATOM 0 HB3 LYS A 14 24.072 -36.288 9.555 1.00 0.00 H new ATOM 0 HG2 LYS A 14 24.526 -34.661 7.727 1.00 0.00 H new ATOM 0 HG3 LYS A 14 24.897 -33.413 8.899 1.00 0.00 H new ATOM 0 HD2 LYS A 14 26.776 -34.815 9.790 1.00 0.00 H new ATOM 0 HD3 LYS A 14 26.407 -36.055 8.608 1.00 0.00 H new ATOM 0 HE2 LYS A 14 26.796 -34.388 6.760 1.00 0.00 H new ATOM 0 HE3 LYS A 14 27.201 -33.172 7.956 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 29.188 -34.263 7.108 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 28.999 -34.602 8.761 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 28.606 -35.780 7.603 1.00 0.00 H new ATOM 77 N CYS A 15 20.924 -36.328 9.964 1.00 0.00 N ATOM 78 CA CYS A 15 19.995 -37.153 10.715 1.00 0.00 C ATOM 79 C CYS A 15 20.739 -38.234 11.500 1.00 0.00 C ATOM 80 O CYS A 15 21.774 -38.744 11.065 1.00 0.00 O ATOM 81 CB CYS A 15 18.924 -37.784 9.808 1.00 0.00 C ATOM 82 SG CYS A 15 19.521 -38.016 8.101 1.00 0.00 S ATOM 0 H CYS A 15 20.880 -36.436 8.951 1.00 0.00 H new ATOM 0 HA CYS A 15 19.483 -36.500 11.421 1.00 0.00 H new ATOM 0 HB2 CYS A 15 18.622 -38.747 10.220 1.00 0.00 H new ATOM 0 HB3 CYS A 15 18.038 -37.149 9.799 1.00 0.00 H new ATOM 0 HG CYS A 15 18.943 -37.154 7.318 1.00 0.00 H new ATOM 87 N PHE A 16 20.208 -38.551 12.679 1.00 0.00 N ATOM 88 CA PHE A 16 20.815 -39.549 13.559 1.00 0.00 C ATOM 89 C PHE A 16 20.845 -40.937 12.936 1.00 0.00 C ATOM 90 O PHE A 16 21.846 -41.649 13.021 1.00 0.00 O ATOM 91 CB PHE A 16 20.005 -39.658 14.861 1.00 0.00 C ATOM 92 CG PHE A 16 20.301 -38.497 15.780 1.00 0.00 C ATOM 93 CD1 PHE A 16 21.620 -38.200 16.149 1.00 0.00 C ATOM 94 CD2 PHE A 16 19.248 -37.715 16.260 1.00 0.00 C ATOM 95 CE1 PHE A 16 21.874 -37.123 17.000 1.00 0.00 C ATOM 96 CE2 PHE A 16 19.500 -36.641 17.106 1.00 0.00 C ATOM 97 CZ PHE A 16 20.813 -36.344 17.478 1.00 0.00 C ATOM 0 H PHE A 16 19.356 -38.130 13.049 1.00 0.00 H new ATOM 0 HA PHE A 16 21.837 -39.216 13.741 1.00 0.00 H new ATOM 0 HB2 PHE A 16 18.940 -39.682 14.630 1.00 0.00 H new ATOM 0 HB3 PHE A 16 20.243 -40.595 15.364 1.00 0.00 H new ATOM 0 HD1 PHE A 16 22.436 -38.802 15.777 1.00 0.00 H new ATOM 0 HD2 PHE A 16 18.233 -37.946 15.972 1.00 0.00 H new ATOM 0 HE1 PHE A 16 22.888 -36.891 17.290 1.00 0.00 H new ATOM 0 HE2 PHE A 16 18.683 -36.038 17.474 1.00 0.00 H new ATOM 0 HZ PHE A 16 21.011 -35.511 18.136 1.00 0.00 H new ATOM 107 N ASN A 17 19.720 -41.341 12.375 1.00 0.00 N ATOM 108 CA ASN A 17 19.590 -42.679 11.813 1.00 0.00 C ATOM 109 C ASN A 17 19.634 -42.703 10.291 1.00 0.00 C ATOM 110 O ASN A 17 19.511 -43.770 9.689 1.00 0.00 O ATOM 111 CB ASN A 17 18.248 -43.239 12.264 1.00 0.00 C ATOM 112 CG ASN A 17 18.269 -44.763 12.218 1.00 0.00 C ATOM 113 OD1 ASN A 17 19.314 -45.378 12.432 1.00 0.00 O ATOM 114 ND2 ASN A 17 17.168 -45.412 11.951 1.00 0.00 N ATOM 0 H ASN A 17 18.882 -40.765 12.295 1.00 0.00 H new ATOM 0 HA ASN A 17 20.435 -43.271 12.165 1.00 0.00 H new ATOM 0 HB2 ASN A 17 18.027 -42.902 13.277 1.00 0.00 H new ATOM 0 HB3 ASN A 17 17.453 -42.860 11.621 1.00 0.00 H new ATOM 0 HD21 ASN A 17 17.172 -46.431 11.919 1.00 0.00 H new ATOM 0 HD22 ASN A 17 16.304 -44.900 11.774 1.00 0.00 H new ATOM 121 N CYS A 18 19.751 -41.543 9.664 1.00 0.00 N ATOM 122 CA CYS A 18 19.730 -41.501 8.206 1.00 0.00 C ATOM 123 C CYS A 18 20.917 -40.729 7.591 1.00 0.00 C ATOM 124 O CYS A 18 21.333 -41.031 6.473 1.00 0.00 O ATOM 125 CB CYS A 18 18.384 -40.902 7.777 1.00 0.00 C ATOM 126 SG CYS A 18 17.409 -40.475 9.268 1.00 0.00 S ATOM 0 H CYS A 18 19.859 -40.639 10.124 1.00 0.00 H new ATOM 0 HA CYS A 18 19.841 -42.517 7.827 1.00 0.00 H new ATOM 0 HB2 CYS A 18 18.546 -40.013 7.168 1.00 0.00 H new ATOM 0 HB3 CYS A 18 17.835 -41.615 7.161 1.00 0.00 H new ATOM 0 HG CYS A 18 16.529 -41.405 9.492 1.00 0.00 H new ATOM 131 N GLY A 19 21.480 -39.759 8.311 1.00 0.00 N ATOM 132 CA GLY A 19 22.628 -39.010 7.789 1.00 0.00 C ATOM 133 C GLY A 19 22.226 -37.773 6.974 1.00 0.00 C ATOM 134 O GLY A 19 22.779 -36.693 7.175 1.00 0.00 O ATOM 0 H GLY A 19 21.169 -39.475 9.240 1.00 0.00 H new ATOM 0 HA2 GLY A 19 23.259 -38.699 8.622 1.00 0.00 H new ATOM 0 HA3 GLY A 19 23.229 -39.669 7.163 1.00 0.00 H new ATOM 138 N LYS A 20 21.279 -37.927 6.055 1.00 0.00 N ATOM 139 CA LYS A 20 20.845 -36.800 5.235 1.00 0.00 C ATOM 140 C LYS A 20 20.535 -35.594 6.122 1.00 0.00 C ATOM 141 O LYS A 20 19.954 -35.737 7.192 1.00 0.00 O ATOM 142 CB LYS A 20 19.610 -37.190 4.412 1.00 0.00 C ATOM 143 CG LYS A 20 19.114 -35.984 3.612 1.00 0.00 C ATOM 144 CD LYS A 20 17.899 -36.387 2.775 1.00 0.00 C ATOM 145 CE LYS A 20 17.420 -35.182 1.966 1.00 0.00 C ATOM 146 NZ LYS A 20 16.277 -35.591 1.107 1.00 0.00 N ATOM 0 H LYS A 20 20.802 -38.808 5.860 1.00 0.00 H new ATOM 0 HA LYS A 20 21.649 -36.531 4.550 1.00 0.00 H new ATOM 0 HB2 LYS A 20 19.857 -38.009 3.736 1.00 0.00 H new ATOM 0 HB3 LYS A 20 18.821 -37.549 5.073 1.00 0.00 H new ATOM 0 HG2 LYS A 20 18.849 -35.171 4.288 1.00 0.00 H new ATOM 0 HG3 LYS A 20 19.908 -35.614 2.964 1.00 0.00 H new ATOM 0 HD2 LYS A 20 18.160 -37.208 2.107 1.00 0.00 H new ATOM 0 HD3 LYS A 20 17.099 -36.745 3.423 1.00 0.00 H new ATOM 0 HE2 LYS A 20 17.117 -34.377 2.635 1.00 0.00 H new ATOM 0 HE3 LYS A 20 18.233 -34.796 1.351 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 15.948 -34.774 0.555 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 16.582 -36.346 0.460 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 15.501 -35.940 1.705 1.00 0.00 H new ATOM 160 N GLU A 21 20.946 -34.407 5.688 1.00 0.00 N ATOM 161 CA GLU A 21 20.706 -33.208 6.488 1.00 0.00 C ATOM 162 C GLU A 21 19.391 -32.535 6.114 1.00 0.00 C ATOM 163 O GLU A 21 18.630 -33.033 5.284 1.00 0.00 O ATOM 164 CB GLU A 21 21.839 -32.182 6.340 1.00 0.00 C ATOM 165 CG GLU A 21 23.154 -32.866 5.952 1.00 0.00 C ATOM 166 CD GLU A 21 24.340 -32.043 6.460 1.00 0.00 C ATOM 167 OE1 GLU A 21 24.107 -31.065 7.151 1.00 0.00 O ATOM 168 OE2 GLU A 21 25.463 -32.402 6.148 1.00 0.00 O ATOM 0 H GLU A 21 21.436 -34.249 4.808 1.00 0.00 H new ATOM 0 HA GLU A 21 20.660 -33.545 7.524 1.00 0.00 H new ATOM 0 HB2 GLU A 21 21.571 -31.446 5.582 1.00 0.00 H new ATOM 0 HB3 GLU A 21 21.969 -31.641 7.277 1.00 0.00 H new ATOM 0 HG2 GLU A 21 23.190 -33.870 6.374 1.00 0.00 H new ATOM 0 HG3 GLU A 21 23.212 -32.973 4.869 1.00 0.00 H new ATOM 175 N GLY A 22 19.147 -31.387 6.744 1.00 0.00 N ATOM 176 CA GLY A 22 17.939 -30.610 6.496 1.00 0.00 C ATOM 177 C GLY A 22 16.751 -31.153 7.285 1.00 0.00 C ATOM 178 O GLY A 22 15.604 -30.816 6.989 1.00 0.00 O ATOM 0 H GLY A 22 19.775 -30.975 7.433 1.00 0.00 H new ATOM 0 HA2 GLY A 22 18.113 -29.569 6.769 1.00 0.00 H new ATOM 0 HA3 GLY A 22 17.707 -30.626 5.431 1.00 0.00 H new ATOM 182 N HIS A 23 17.019 -31.997 8.280 1.00 0.00 N ATOM 183 CA HIS A 23 15.942 -32.574 9.086 1.00 0.00 C ATOM 184 C HIS A 23 16.518 -33.412 10.235 1.00 0.00 C ATOM 185 O HIS A 23 17.709 -33.328 10.539 1.00 0.00 O ATOM 186 CB HIS A 23 15.071 -33.461 8.196 1.00 0.00 C ATOM 187 CG HIS A 23 15.769 -34.771 8.028 1.00 0.00 C ATOM 188 ND1 HIS A 23 15.663 -35.953 8.709 1.00 0.00 N flip ATOM 189 CD2 HIS A 23 16.789 -34.946 7.113 1.00 0.00 C flip ATOM 190 CE1 HIS A 23 16.606 -36.845 8.248 1.00 0.00 C flip ATOM 191 NE2 HIS A 23 17.258 -36.190 7.281 1.00 0.00 N flip ATOM 0 H HIS A 23 17.958 -32.294 8.546 1.00 0.00 H new ATOM 0 HA HIS A 23 15.345 -31.766 9.509 1.00 0.00 H new ATOM 0 HB2 HIS A 23 14.089 -33.607 8.647 1.00 0.00 H new ATOM 0 HB3 HIS A 23 14.910 -32.988 7.227 1.00 0.00 H new ATOM 0 HD1 HIS A 23 14.987 -36.145 9.448 1.00 0.00 H new ATOM 0 HD2 HIS A 23 17.142 -34.218 6.398 1.00 0.00 H new ATOM 0 HE1 HIS A 23 16.781 -37.854 8.592 1.00 0.00 H new ATOM 199 N THR A 24 15.663 -34.230 10.864 1.00 0.00 N ATOM 200 CA THR A 24 16.107 -35.085 11.968 1.00 0.00 C ATOM 201 C THR A 24 15.487 -36.497 11.900 1.00 0.00 C ATOM 202 O THR A 24 14.388 -36.694 11.385 1.00 0.00 O ATOM 203 CB THR A 24 15.752 -34.440 13.310 1.00 0.00 C ATOM 204 OG1 THR A 24 14.476 -33.821 13.217 1.00 0.00 O ATOM 205 CG2 THR A 24 16.808 -33.399 13.679 1.00 0.00 C ATOM 0 H THR A 24 14.674 -34.316 10.630 1.00 0.00 H new ATOM 0 HA THR A 24 17.188 -35.189 11.877 1.00 0.00 H new ATOM 0 HB THR A 24 15.724 -35.208 14.083 1.00 0.00 H new ATOM 0 HG1 THR A 24 14.248 -33.410 14.077 1.00 0.00 H new ATOM 0 HG21 THR A 24 16.551 -32.943 14.635 1.00 0.00 H new ATOM 0 HG22 THR A 24 17.782 -33.881 13.758 1.00 0.00 H new ATOM 0 HG23 THR A 24 16.845 -32.629 12.908 1.00 0.00 H new ATOM 213 N ALA A 25 16.229 -37.458 12.448 1.00 0.00 N ATOM 214 CA ALA A 25 15.846 -38.880 12.502 1.00 0.00 C ATOM 215 C ALA A 25 14.407 -39.205 12.041 1.00 0.00 C ATOM 216 O ALA A 25 14.224 -39.874 11.024 1.00 0.00 O ATOM 217 CB ALA A 25 16.056 -39.397 13.934 1.00 0.00 C ATOM 0 H ALA A 25 17.135 -37.272 12.878 1.00 0.00 H new ATOM 0 HA ALA A 25 16.491 -39.384 11.782 1.00 0.00 H new ATOM 0 HB1 ALA A 25 15.776 -40.449 13.986 1.00 0.00 H new ATOM 0 HB2 ALA A 25 17.105 -39.287 14.210 1.00 0.00 H new ATOM 0 HB3 ALA A 25 15.437 -38.822 14.623 1.00 0.00 H new ATOM 223 N ARG A 26 13.397 -38.806 12.822 1.00 0.00 N ATOM 224 CA ARG A 26 12.002 -39.152 12.495 1.00 0.00 C ATOM 225 C ARG A 26 11.544 -38.625 11.138 1.00 0.00 C ATOM 226 O ARG A 26 10.840 -39.322 10.403 1.00 0.00 O ATOM 227 CB ARG A 26 11.049 -38.628 13.577 1.00 0.00 C ATOM 228 CG ARG A 26 10.990 -37.098 13.538 1.00 0.00 C ATOM 229 CD ARG A 26 10.102 -36.584 14.678 1.00 0.00 C ATOM 230 NE ARG A 26 8.716 -36.987 14.459 1.00 0.00 N ATOM 231 CZ ARG A 26 7.765 -36.680 15.330 1.00 0.00 C ATOM 232 NH1 ARG A 26 8.018 -35.865 16.319 1.00 0.00 N ATOM 233 NH2 ARG A 26 6.566 -37.165 15.172 1.00 0.00 N ATOM 0 H ARG A 26 13.511 -38.253 13.671 1.00 0.00 H new ATOM 0 HA ARG A 26 11.972 -40.241 12.450 1.00 0.00 H new ATOM 0 HB2 ARG A 26 10.052 -39.041 13.424 1.00 0.00 H new ATOM 0 HB3 ARG A 26 11.385 -38.961 14.559 1.00 0.00 H new ATOM 0 HG2 ARG A 26 11.994 -36.684 13.631 1.00 0.00 H new ATOM 0 HG3 ARG A 26 10.595 -36.764 12.578 1.00 0.00 H new ATOM 0 HD2 ARG A 26 10.457 -36.978 15.631 1.00 0.00 H new ATOM 0 HD3 ARG A 26 10.167 -35.498 14.738 1.00 0.00 H new ATOM 0 HE ARG A 26 8.475 -37.515 13.620 1.00 0.00 H new ATOM 0 HH11 ARG A 26 8.950 -35.463 16.423 1.00 0.00 H new ATOM 0 HH12 ARG A 26 7.284 -35.631 16.987 1.00 0.00 H new ATOM 0 HH21 ARG A 26 6.364 -37.777 14.382 1.00 0.00 H new ATOM 0 HH22 ARG A 26 5.830 -36.933 15.839 1.00 0.00 H new ATOM 247 N ASN A 27 11.914 -37.402 10.818 1.00 0.00 N ATOM 248 CA ASN A 27 11.502 -36.803 9.555 1.00 0.00 C ATOM 249 C ASN A 27 12.059 -37.574 8.371 1.00 0.00 C ATOM 250 O ASN A 27 11.398 -37.700 7.339 1.00 0.00 O ATOM 251 CB ASN A 27 11.959 -35.348 9.493 1.00 0.00 C ATOM 252 CG ASN A 27 10.998 -34.468 10.287 1.00 0.00 C ATOM 253 OD1 ASN A 27 9.845 -34.843 10.503 1.00 0.00 O ATOM 254 ND2 ASN A 27 11.406 -33.319 10.746 1.00 0.00 N ATOM 0 H ASN A 27 12.494 -36.804 11.406 1.00 0.00 H new ATOM 0 HA ASN A 27 10.414 -36.843 9.502 1.00 0.00 H new ATOM 0 HB2 ASN A 27 12.967 -35.257 9.897 1.00 0.00 H new ATOM 0 HB3 ASN A 27 11.999 -35.014 8.456 1.00 0.00 H new ATOM 0 HD21 ASN A 27 10.770 -32.730 11.284 1.00 0.00 H new ATOM 0 HD22 ASN A 27 12.361 -33.008 10.567 1.00 0.00 H new ATOM 261 N CYS A 28 13.269 -38.088 8.505 1.00 0.00 N ATOM 262 CA CYS A 28 13.856 -38.834 7.412 1.00 0.00 C ATOM 263 C CYS A 28 12.947 -40.004 7.061 1.00 0.00 C ATOM 264 O CYS A 28 12.325 -40.605 7.936 1.00 0.00 O ATOM 265 CB CYS A 28 15.256 -39.348 7.764 1.00 0.00 C ATOM 266 SG CYS A 28 16.308 -39.355 6.258 1.00 0.00 S ATOM 0 H CYS A 28 13.850 -38.005 9.339 1.00 0.00 H new ATOM 0 HA CYS A 28 13.957 -38.166 6.556 1.00 0.00 H new ATOM 0 HB2 CYS A 28 15.705 -38.715 8.530 1.00 0.00 H new ATOM 0 HB3 CYS A 28 15.191 -40.354 8.179 1.00 0.00 H new ATOM 0 HG CYS A 28 16.939 -38.222 6.164 1.00 0.00 H new ATOM 271 N ARG A 29 12.861 -40.309 5.780 1.00 0.00 N ATOM 272 CA ARG A 29 12.011 -41.397 5.323 1.00 0.00 C ATOM 273 C ARG A 29 12.500 -42.731 5.886 1.00 0.00 C ATOM 274 O ARG A 29 11.704 -43.598 6.244 1.00 0.00 O ATOM 275 CB ARG A 29 12.028 -41.457 3.798 1.00 0.00 C ATOM 276 CG ARG A 29 11.367 -40.203 3.226 1.00 0.00 C ATOM 277 CD ARG A 29 11.381 -40.289 1.703 1.00 0.00 C ATOM 278 NE ARG A 29 10.792 -39.096 1.108 1.00 0.00 N ATOM 279 CZ ARG A 29 10.834 -38.903 -0.204 1.00 0.00 C ATOM 280 NH1 ARG A 29 11.404 -39.793 -0.966 1.00 0.00 N ATOM 281 NH2 ARG A 29 10.308 -37.832 -0.731 1.00 0.00 N ATOM 0 H ARG A 29 13.366 -39.823 5.039 1.00 0.00 H new ATOM 0 HA ARG A 29 10.995 -41.215 5.674 1.00 0.00 H new ATOM 0 HB2 ARG A 29 13.054 -41.535 3.439 1.00 0.00 H new ATOM 0 HB3 ARG A 29 11.501 -42.347 3.453 1.00 0.00 H new ATOM 0 HG2 ARG A 29 10.343 -40.117 3.589 1.00 0.00 H new ATOM 0 HG3 ARG A 29 11.899 -39.311 3.558 1.00 0.00 H new ATOM 0 HD2 ARG A 29 12.406 -40.407 1.351 1.00 0.00 H new ATOM 0 HD3 ARG A 29 10.829 -41.172 1.380 1.00 0.00 H new ATOM 0 HE ARG A 29 10.343 -38.403 1.706 1.00 0.00 H new ATOM 0 HH11 ARG A 29 11.814 -40.631 -0.553 1.00 0.00 H new ATOM 0 HH12 ARG A 29 11.440 -39.652 -1.976 1.00 0.00 H new ATOM 0 HH21 ARG A 29 9.861 -37.137 -0.134 1.00 0.00 H new ATOM 0 HH22 ARG A 29 10.344 -37.690 -1.740 1.00 0.00 H new ATOM 295 N ALA A 30 13.816 -42.888 5.938 1.00 0.00 N ATOM 296 CA ALA A 30 14.415 -44.128 6.438 1.00 0.00 C ATOM 297 C ALA A 30 13.775 -44.578 7.752 1.00 0.00 C ATOM 298 O ALA A 30 13.095 -43.806 8.430 1.00 0.00 O ATOM 299 CB ALA A 30 15.928 -43.958 6.627 1.00 0.00 C ATOM 0 H ALA A 30 14.489 -42.180 5.643 1.00 0.00 H new ATOM 0 HA ALA A 30 14.230 -44.900 5.691 1.00 0.00 H new ATOM 0 HB1 ALA A 30 16.355 -44.889 6.999 1.00 0.00 H new ATOM 0 HB2 ALA A 30 16.388 -43.704 5.672 1.00 0.00 H new ATOM 0 HB3 ALA A 30 16.118 -43.160 7.345 1.00 0.00 H new ATOM 305 N PRO A 31 13.982 -45.823 8.095 1.00 0.00 N ATOM 306 CA PRO A 31 13.426 -46.454 9.335 1.00 0.00 C ATOM 307 C PRO A 31 14.128 -46.005 10.616 1.00 0.00 C ATOM 308 O PRO A 31 15.296 -45.623 10.593 1.00 0.00 O ATOM 309 CB PRO A 31 13.633 -47.951 9.082 1.00 0.00 C ATOM 310 CG PRO A 31 14.835 -48.028 8.203 1.00 0.00 C ATOM 311 CD PRO A 31 14.794 -46.777 7.321 1.00 0.00 C ATOM 0 HA PRO A 31 12.386 -46.172 9.501 1.00 0.00 H new ATOM 0 HB2 PRO A 31 13.791 -48.491 10.015 1.00 0.00 H new ATOM 0 HB3 PRO A 31 12.762 -48.395 8.600 1.00 0.00 H new ATOM 0 HG2 PRO A 31 15.750 -48.058 8.795 1.00 0.00 H new ATOM 0 HG3 PRO A 31 14.818 -48.934 7.597 1.00 0.00 H new ATOM 0 HD2 PRO A 31 15.795 -46.388 7.132 1.00 0.00 H new ATOM 0 HD3 PRO A 31 14.345 -46.987 6.350 1.00 0.00 H new ATOM 319 N ARG A 32 13.405 -46.078 11.737 1.00 0.00 N ATOM 320 CA ARG A 32 13.961 -45.705 13.028 1.00 0.00 C ATOM 321 C ARG A 32 14.940 -46.774 13.507 1.00 0.00 C ATOM 322 O ARG A 32 14.868 -47.930 13.094 1.00 0.00 O ATOM 323 CB ARG A 32 12.841 -45.527 14.054 1.00 0.00 C ATOM 324 CG ARG A 32 12.073 -44.240 13.756 1.00 0.00 C ATOM 325 CD ARG A 32 10.892 -44.119 14.719 1.00 0.00 C ATOM 326 NE ARG A 32 10.191 -42.857 14.502 1.00 0.00 N ATOM 327 CZ ARG A 32 10.534 -41.761 15.171 1.00 0.00 C ATOM 328 NH1 ARG A 32 11.542 -41.792 15.998 1.00 0.00 N ATOM 329 NH2 ARG A 32 9.867 -40.655 14.998 1.00 0.00 N ATOM 0 H ARG A 32 12.435 -46.392 11.770 1.00 0.00 H new ATOM 0 HA ARG A 32 14.493 -44.760 12.919 1.00 0.00 H new ATOM 0 HB2 ARG A 32 12.165 -46.382 14.022 1.00 0.00 H new ATOM 0 HB3 ARG A 32 13.258 -45.489 15.060 1.00 0.00 H new ATOM 0 HG2 ARG A 32 12.732 -43.378 13.861 1.00 0.00 H new ATOM 0 HG3 ARG A 32 11.717 -44.246 12.726 1.00 0.00 H new ATOM 0 HD2 ARG A 32 10.207 -44.954 14.572 1.00 0.00 H new ATOM 0 HD3 ARG A 32 11.246 -44.174 15.748 1.00 0.00 H new ATOM 0 HE ARG A 32 9.427 -42.816 13.827 1.00 0.00 H new ATOM 0 HH11 ARG A 32 12.066 -42.657 16.131 1.00 0.00 H new ATOM 0 HH12 ARG A 32 11.806 -40.951 16.512 1.00 0.00 H new ATOM 0 HH21 ARG A 32 9.081 -40.630 14.349 1.00 0.00 H new ATOM 0 HH22 ARG A 32 10.131 -39.814 15.512 1.00 0.00 H new ATOM 343 N LYS A 33 15.857 -46.370 14.375 1.00 0.00 N ATOM 344 CA LYS A 33 16.865 -47.279 14.911 1.00 0.00 C ATOM 345 C LYS A 33 16.316 -48.037 16.114 1.00 0.00 C ATOM 346 O LYS A 33 15.645 -47.455 16.967 1.00 0.00 O ATOM 347 CB LYS A 33 18.097 -46.488 15.343 1.00 0.00 C ATOM 348 CG LYS A 33 19.186 -47.425 15.846 1.00 0.00 C ATOM 349 CD LYS A 33 20.398 -46.586 16.223 1.00 0.00 C ATOM 350 CE LYS A 33 21.530 -47.478 16.718 1.00 0.00 C ATOM 351 NZ LYS A 33 22.758 -46.648 16.889 1.00 0.00 N ATOM 0 H LYS A 33 15.925 -45.414 14.725 1.00 0.00 H new ATOM 0 HA LYS A 33 17.135 -47.991 14.131 1.00 0.00 H new ATOM 0 HB2 LYS A 33 18.473 -45.903 14.504 1.00 0.00 H new ATOM 0 HB3 LYS A 33 17.826 -45.782 16.128 1.00 0.00 H new ATOM 0 HG2 LYS A 33 18.832 -47.991 16.708 1.00 0.00 H new ATOM 0 HG3 LYS A 33 19.450 -48.149 15.076 1.00 0.00 H new ATOM 0 HD2 LYS A 33 20.732 -46.010 15.360 1.00 0.00 H new ATOM 0 HD3 LYS A 33 20.125 -45.870 16.998 1.00 0.00 H new ATOM 0 HE2 LYS A 33 21.256 -47.945 17.664 1.00 0.00 H new ATOM 0 HE3 LYS A 33 21.715 -48.283 16.006 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 23.593 -47.267 16.926 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 22.848 -45.992 16.087 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 22.690 -46.106 17.774 1.00 0.00 H new ATOM 365 N LYS A 34 16.599 -49.332 16.188 1.00 0.00 N ATOM 366 CA LYS A 34 16.115 -50.130 17.308 1.00 0.00 C ATOM 367 C LYS A 34 16.684 -49.615 18.625 1.00 0.00 C ATOM 368 O LYS A 34 15.947 -49.400 19.587 1.00 0.00 O ATOM 369 CB LYS A 34 16.528 -51.593 17.130 1.00 0.00 C ATOM 370 CG LYS A 34 15.928 -52.426 18.263 1.00 0.00 C ATOM 371 CD LYS A 34 16.300 -53.895 18.074 1.00 0.00 C ATOM 372 CE LYS A 34 15.670 -54.721 19.193 1.00 0.00 C ATOM 373 NZ LYS A 34 16.014 -56.158 19.009 1.00 0.00 N ATOM 0 H LYS A 34 17.151 -49.845 15.500 1.00 0.00 H new ATOM 0 HA LYS A 34 15.028 -50.051 17.331 1.00 0.00 H new ATOM 0 HB2 LYS A 34 16.183 -51.966 16.166 1.00 0.00 H new ATOM 0 HB3 LYS A 34 17.615 -51.680 17.135 1.00 0.00 H new ATOM 0 HG2 LYS A 34 16.296 -52.068 19.225 1.00 0.00 H new ATOM 0 HG3 LYS A 34 14.844 -52.314 18.275 1.00 0.00 H new ATOM 0 HD2 LYS A 34 15.951 -54.249 17.104 1.00 0.00 H new ATOM 0 HD3 LYS A 34 17.384 -54.012 18.085 1.00 0.00 H new ATOM 0 HE2 LYS A 34 16.028 -54.372 20.162 1.00 0.00 H new ATOM 0 HE3 LYS A 34 14.588 -54.592 19.188 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 15.584 -56.718 19.772 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 15.652 -56.487 18.091 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 17.047 -56.274 19.035 1.00 0.00 H new ATOM 387 N GLY A 35 18.001 -49.423 18.667 1.00 0.00 N ATOM 388 CA GLY A 35 18.649 -48.943 19.881 1.00 0.00 C ATOM 389 C GLY A 35 18.904 -47.441 19.830 1.00 0.00 C ATOM 390 O GLY A 35 18.756 -46.807 18.785 1.00 0.00 O ATOM 0 H GLY A 35 18.632 -49.591 17.883 1.00 0.00 H new ATOM 0 HA2 GLY A 35 18.024 -49.177 20.743 1.00 0.00 H new ATOM 0 HA3 GLY A 35 19.594 -49.468 20.020 1.00 0.00 H new ATOM 394 N CYS A 36 19.270 -46.873 20.978 1.00 0.00 N ATOM 395 CA CYS A 36 19.519 -45.444 21.069 1.00 0.00 C ATOM 396 C CYS A 36 20.454 -44.970 19.957 1.00 0.00 C ATOM 397 O CYS A 36 21.445 -45.626 19.640 1.00 0.00 O ATOM 398 CB CYS A 36 20.100 -45.069 22.442 1.00 0.00 C ATOM 399 SG CYS A 36 21.345 -46.278 22.982 1.00 0.00 S ATOM 0 H CYS A 36 19.399 -47.382 21.852 1.00 0.00 H new ATOM 0 HA CYS A 36 18.560 -44.941 20.948 1.00 0.00 H new ATOM 0 HB2 CYS A 36 20.550 -44.078 22.391 1.00 0.00 H new ATOM 0 HB3 CYS A 36 19.297 -45.017 23.177 1.00 0.00 H new ATOM 0 HG CYS A 36 21.534 -46.163 24.263 1.00 0.00 H new ATOM 404 N TRP A 37 20.121 -43.825 19.366 1.00 0.00 N ATOM 405 CA TRP A 37 20.920 -43.260 18.283 1.00 0.00 C ATOM 406 C TRP A 37 22.296 -42.826 18.780 1.00 0.00 C ATOM 407 O TRP A 37 23.321 -43.346 18.338 1.00 0.00 O ATOM 408 CB TRP A 37 20.209 -42.038 17.689 1.00 0.00 C ATOM 409 CG TRP A 37 19.023 -42.448 16.875 1.00 0.00 C ATOM 410 CD1 TRP A 37 18.996 -43.446 15.962 1.00 0.00 C ATOM 411 CD2 TRP A 37 17.686 -41.868 16.878 1.00 0.00 C ATOM 412 NE1 TRP A 37 17.731 -43.506 15.411 1.00 0.00 N ATOM 413 CE2 TRP A 37 16.889 -42.560 15.942 1.00 0.00 C ATOM 414 CE3 TRP A 37 17.095 -40.819 17.598 1.00 0.00 C ATOM 415 CZ2 TRP A 37 15.553 -42.224 15.722 1.00 0.00 C ATOM 416 CZ3 TRP A 37 15.752 -40.475 17.379 1.00 0.00 C ATOM 417 CH2 TRP A 37 14.985 -41.177 16.442 1.00 0.00 C ATOM 0 H TRP A 37 19.303 -43.271 19.619 1.00 0.00 H new ATOM 0 HA TRP A 37 21.042 -44.034 17.525 1.00 0.00 H new ATOM 0 HB2 TRP A 37 19.891 -41.373 18.492 1.00 0.00 H new ATOM 0 HB3 TRP A 37 20.905 -41.476 17.066 1.00 0.00 H new ATOM 0 HD1 TRP A 37 19.825 -44.089 15.707 1.00 0.00 H new ATOM 0 HE1 TRP A 37 17.454 -44.175 14.693 1.00 0.00 H new ATOM 0 HE3 TRP A 37 17.677 -40.273 18.325 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 14.965 -42.771 15.000 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 15.308 -39.664 17.937 1.00 0.00 H new ATOM 0 HH2 TRP A 37 13.952 -40.906 16.278 1.00 0.00 H new ATOM 428 N LYS A 38 22.313 -41.855 19.683 1.00 0.00 N ATOM 429 CA LYS A 38 23.570 -41.339 20.206 1.00 0.00 C ATOM 430 C LYS A 38 24.330 -42.386 21.017 1.00 0.00 C ATOM 431 O LYS A 38 25.562 -42.434 20.993 1.00 0.00 O ATOM 432 CB LYS A 38 23.293 -40.139 21.105 1.00 0.00 C ATOM 433 CG LYS A 38 22.720 -38.988 20.275 1.00 0.00 C ATOM 434 CD LYS A 38 22.538 -37.759 21.168 1.00 0.00 C ATOM 435 CE LYS A 38 21.972 -36.608 20.340 1.00 0.00 C ATOM 436 NZ LYS A 38 21.830 -35.399 21.199 1.00 0.00 N ATOM 0 H LYS A 38 21.478 -41.412 20.066 1.00 0.00 H new ATOM 0 HA LYS A 38 24.184 -41.055 19.351 1.00 0.00 H new ATOM 0 HB2 LYS A 38 22.591 -40.417 21.891 1.00 0.00 H new ATOM 0 HB3 LYS A 38 24.213 -39.822 21.597 1.00 0.00 H new ATOM 0 HG2 LYS A 38 23.389 -38.754 19.447 1.00 0.00 H new ATOM 0 HG3 LYS A 38 21.764 -39.280 19.840 1.00 0.00 H new ATOM 0 HD2 LYS A 38 21.866 -37.992 21.994 1.00 0.00 H new ATOM 0 HD3 LYS A 38 23.493 -37.470 21.607 1.00 0.00 H new ATOM 0 HE2 LYS A 38 22.631 -36.394 19.498 1.00 0.00 H new ATOM 0 HE3 LYS A 38 21.004 -36.887 19.924 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 21.444 -34.615 20.634 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 21.185 -35.607 21.988 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 22.761 -35.129 21.575 1.00 0.00 H new ATOM 450 N CYS A 39 23.596 -43.171 21.795 1.00 0.00 N ATOM 451 CA CYS A 39 24.230 -44.161 22.682 1.00 0.00 C ATOM 452 C CYS A 39 24.283 -45.597 22.111 1.00 0.00 C ATOM 453 O CYS A 39 25.206 -46.346 22.433 1.00 0.00 O ATOM 454 CB CYS A 39 23.517 -44.168 24.046 1.00 0.00 C ATOM 455 SG CYS A 39 22.020 -43.131 23.997 1.00 0.00 S ATOM 0 H CYS A 39 22.577 -43.150 21.837 1.00 0.00 H new ATOM 0 HA CYS A 39 25.268 -43.846 22.785 1.00 0.00 H new ATOM 0 HB2 CYS A 39 23.249 -45.189 24.316 1.00 0.00 H new ATOM 0 HB3 CYS A 39 24.194 -43.801 24.818 1.00 0.00 H new ATOM 0 HG CYS A 39 22.149 -42.142 24.831 1.00 0.00 H new ATOM 460 N GLY A 40 23.316 -45.990 21.286 1.00 0.00 N ATOM 461 CA GLY A 40 23.317 -47.350 20.718 1.00 0.00 C ATOM 462 C GLY A 40 22.417 -48.328 21.501 1.00 0.00 C ATOM 463 O GLY A 40 21.566 -48.989 20.914 1.00 0.00 O ATOM 0 H GLY A 40 22.533 -45.405 20.996 1.00 0.00 H new ATOM 0 HA2 GLY A 40 22.982 -47.306 19.682 1.00 0.00 H new ATOM 0 HA3 GLY A 40 24.337 -47.733 20.707 1.00 0.00 H new ATOM 467 N LYS A 41 22.619 -48.420 22.821 1.00 0.00 N ATOM 468 CA LYS A 41 21.820 -49.330 23.670 1.00 0.00 C ATOM 469 C LYS A 41 20.338 -49.338 23.267 1.00 0.00 C ATOM 470 O LYS A 41 19.929 -48.595 22.383 1.00 0.00 O ATOM 471 CB LYS A 41 21.948 -48.951 25.152 1.00 0.00 C ATOM 472 CG LYS A 41 23.349 -49.300 25.653 1.00 0.00 C ATOM 473 CD LYS A 41 23.445 -49.017 27.154 1.00 0.00 C ATOM 474 CE LYS A 41 24.873 -49.281 27.632 1.00 0.00 C ATOM 475 NZ LYS A 41 24.993 -48.908 29.070 1.00 0.00 N ATOM 0 H LYS A 41 23.322 -47.882 23.327 1.00 0.00 H new ATOM 0 HA LYS A 41 22.219 -50.333 23.519 1.00 0.00 H new ATOM 0 HB2 LYS A 41 21.759 -47.885 25.283 1.00 0.00 H new ATOM 0 HB3 LYS A 41 21.198 -49.482 25.739 1.00 0.00 H new ATOM 0 HG2 LYS A 41 23.565 -50.350 25.457 1.00 0.00 H new ATOM 0 HG3 LYS A 41 24.095 -48.715 25.114 1.00 0.00 H new ATOM 0 HD2 LYS A 41 23.167 -47.983 27.359 1.00 0.00 H new ATOM 0 HD3 LYS A 41 22.745 -49.649 27.700 1.00 0.00 H new ATOM 0 HE2 LYS A 41 25.125 -50.333 27.496 1.00 0.00 H new ATOM 0 HE3 LYS A 41 25.580 -48.704 27.036 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 25.779 -49.435 29.501 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 25.175 -47.887 29.150 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 24.108 -49.141 29.564 1.00 0.00 H new ATOM 489 N GLU A 42 19.537 -50.210 23.904 1.00 0.00 N ATOM 490 CA GLU A 42 18.109 -50.320 23.565 1.00 0.00 C ATOM 491 C GLU A 42 17.194 -50.101 24.771 1.00 0.00 C ATOM 492 O GLU A 42 17.624 -50.174 25.922 1.00 0.00 O ATOM 493 CB GLU A 42 17.824 -51.719 23.020 1.00 0.00 C ATOM 494 CG GLU A 42 18.645 -51.971 21.753 1.00 0.00 C ATOM 495 CD GLU A 42 18.400 -53.391 21.256 1.00 0.00 C ATOM 496 OE1 GLU A 42 17.599 -54.080 21.865 1.00 0.00 O ATOM 497 OE2 GLU A 42 19.021 -53.771 20.275 1.00 0.00 O ATOM 0 H GLU A 42 19.848 -50.839 24.644 1.00 0.00 H new ATOM 0 HA GLU A 42 17.903 -49.544 22.828 1.00 0.00 H new ATOM 0 HB2 GLU A 42 18.067 -52.467 23.774 1.00 0.00 H new ATOM 0 HB3 GLU A 42 16.761 -51.822 22.800 1.00 0.00 H new ATOM 0 HG2 GLU A 42 18.370 -51.253 20.981 1.00 0.00 H new ATOM 0 HG3 GLU A 42 19.705 -51.826 21.960 1.00 0.00 H new ATOM 504 N GLY A 43 15.908 -49.875 24.477 1.00 0.00 N ATOM 505 CA GLY A 43 14.896 -49.694 25.518 1.00 0.00 C ATOM 506 C GLY A 43 14.776 -48.251 26.020 1.00 0.00 C ATOM 507 O GLY A 43 14.417 -48.036 27.178 1.00 0.00 O ATOM 0 H GLY A 43 15.546 -49.814 23.525 1.00 0.00 H new ATOM 0 HA2 GLY A 43 13.929 -50.016 25.131 1.00 0.00 H new ATOM 0 HA3 GLY A 43 15.135 -50.343 26.360 1.00 0.00 H new ATOM 511 N HIS A 44 15.064 -47.263 25.169 1.00 0.00 N ATOM 512 CA HIS A 44 14.954 -45.862 25.605 1.00 0.00 C ATOM 513 C HIS A 44 15.287 -44.871 24.471 1.00 0.00 C ATOM 514 O HIS A 44 15.620 -45.276 23.358 1.00 0.00 O ATOM 515 CB HIS A 44 15.915 -45.629 26.770 1.00 0.00 C ATOM 516 CG HIS A 44 17.309 -45.770 26.250 1.00 0.00 C ATOM 517 ND1 HIS A 44 17.797 -46.985 25.807 1.00 0.00 N ATOM 518 CD2 HIS A 44 18.310 -44.859 26.029 1.00 0.00 C ATOM 519 CE1 HIS A 44 19.033 -46.772 25.335 1.00 0.00 C ATOM 520 NE2 HIS A 44 19.387 -45.491 25.448 1.00 0.00 N ATOM 0 H HIS A 44 15.366 -47.395 24.204 1.00 0.00 H new ATOM 0 HA HIS A 44 13.922 -45.686 25.907 1.00 0.00 H new ATOM 0 HB2 HIS A 44 15.765 -44.637 27.196 1.00 0.00 H new ATOM 0 HB3 HIS A 44 15.730 -46.349 27.567 1.00 0.00 H new ATOM 0 HD1 HIS A 44 17.307 -47.879 25.834 1.00 0.00 H new ATOM 0 HD2 HIS A 44 18.261 -43.808 26.273 1.00 0.00 H new ATOM 0 HE1 HIS A 44 19.664 -47.542 24.915 1.00 0.00 H new ATOM 528 N GLN A 45 15.221 -43.563 24.782 1.00 0.00 N ATOM 529 CA GLN A 45 15.547 -42.517 23.802 1.00 0.00 C ATOM 530 C GLN A 45 17.077 -42.378 23.726 1.00 0.00 C ATOM 531 O GLN A 45 17.798 -43.281 24.140 1.00 0.00 O ATOM 532 CB GLN A 45 14.939 -41.163 24.209 1.00 0.00 C ATOM 533 CG GLN A 45 13.468 -41.318 24.617 1.00 0.00 C ATOM 534 CD GLN A 45 12.623 -41.792 23.432 1.00 0.00 C ATOM 535 OE1 GLN A 45 12.594 -41.137 22.390 1.00 0.00 O ATOM 536 NE2 GLN A 45 11.926 -42.893 23.532 1.00 0.00 N ATOM 0 H GLN A 45 14.947 -43.210 25.699 1.00 0.00 H new ATOM 0 HA GLN A 45 15.132 -42.801 22.835 1.00 0.00 H new ATOM 0 HB2 GLN A 45 15.507 -40.740 25.038 1.00 0.00 H new ATOM 0 HB3 GLN A 45 15.017 -40.461 23.378 1.00 0.00 H new ATOM 0 HG2 GLN A 45 13.386 -42.032 25.436 1.00 0.00 H new ATOM 0 HG3 GLN A 45 13.085 -40.366 24.985 1.00 0.00 H new ATOM 0 HE21 GLN A 45 11.950 -43.435 24.396 1.00 0.00 H new ATOM 0 HE22 GLN A 45 11.358 -43.210 22.747 1.00 0.00 H new ATOM 545 N MET A 46 17.578 -41.260 23.196 1.00 0.00 N ATOM 546 CA MET A 46 19.022 -41.061 23.090 1.00 0.00 C ATOM 547 C MET A 46 19.658 -40.660 24.441 1.00 0.00 C ATOM 548 O MET A 46 20.707 -41.169 24.822 1.00 0.00 O ATOM 549 CB MET A 46 19.314 -39.924 22.096 1.00 0.00 C ATOM 550 CG MET A 46 18.552 -40.118 20.778 1.00 0.00 C ATOM 551 SD MET A 46 17.268 -38.838 20.628 1.00 0.00 S ATOM 552 CE MET A 46 17.890 -37.934 19.172 1.00 0.00 C ATOM 0 H MET A 46 17.013 -40.490 22.839 1.00 0.00 H new ATOM 0 HA MET A 46 19.447 -42.009 22.760 1.00 0.00 H new ATOM 0 HB2 MET A 46 19.035 -38.969 22.542 1.00 0.00 H new ATOM 0 HB3 MET A 46 20.385 -39.881 21.895 1.00 0.00 H new ATOM 0 HG2 MET A 46 19.240 -40.059 19.935 1.00 0.00 H new ATOM 0 HG3 MET A 46 18.098 -41.109 20.750 1.00 0.00 H new ATOM 0 HE1 MET A 46 18.002 -36.878 19.420 1.00 0.00 H new ATOM 0 HE2 MET A 46 18.857 -38.342 18.876 1.00 0.00 H new ATOM 0 HE3 MET A 46 17.184 -38.041 18.348 1.00 0.00 H new ATOM 562 N LYS A 47 19.041 -39.684 25.107 1.00 0.00 N ATOM 563 CA LYS A 47 19.562 -39.123 26.369 1.00 0.00 C ATOM 564 C LYS A 47 19.516 -40.065 27.581 1.00 0.00 C ATOM 565 O LYS A 47 20.434 -40.079 28.399 1.00 0.00 O ATOM 566 CB LYS A 47 18.761 -37.872 26.699 1.00 0.00 C ATOM 567 CG LYS A 47 19.059 -36.799 25.650 1.00 0.00 C ATOM 568 CD LYS A 47 18.268 -35.534 25.968 1.00 0.00 C ATOM 569 CE LYS A 47 18.572 -34.480 24.905 1.00 0.00 C ATOM 570 NZ LYS A 47 17.782 -33.249 25.182 1.00 0.00 N ATOM 0 H LYS A 47 18.169 -39.257 24.795 1.00 0.00 H new ATOM 0 HA LYS A 47 20.619 -38.924 26.193 1.00 0.00 H new ATOM 0 HB2 LYS A 47 17.695 -38.100 26.712 1.00 0.00 H new ATOM 0 HB3 LYS A 47 19.022 -37.509 27.693 1.00 0.00 H new ATOM 0 HG2 LYS A 47 20.126 -36.578 25.635 1.00 0.00 H new ATOM 0 HG3 LYS A 47 18.795 -37.164 24.657 1.00 0.00 H new ATOM 0 HD2 LYS A 47 17.200 -35.752 25.988 1.00 0.00 H new ATOM 0 HD3 LYS A 47 18.536 -35.161 26.956 1.00 0.00 H new ATOM 0 HE2 LYS A 47 19.637 -34.248 24.903 1.00 0.00 H new ATOM 0 HE3 LYS A 47 18.328 -34.866 23.915 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 17.990 -32.533 24.457 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 16.767 -33.476 25.163 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 18.036 -32.877 26.119 1.00 0.00 H new ATOM 584 N ASP A 48 18.422 -40.788 27.726 1.00 0.00 N ATOM 585 CA ASP A 48 18.222 -41.673 28.883 1.00 0.00 C ATOM 586 C ASP A 48 19.352 -42.683 29.111 1.00 0.00 C ATOM 587 O ASP A 48 19.420 -43.302 30.172 1.00 0.00 O ATOM 588 CB ASP A 48 16.920 -42.427 28.698 1.00 0.00 C ATOM 589 CG ASP A 48 16.620 -43.273 29.929 1.00 0.00 C ATOM 590 OD1 ASP A 48 16.404 -42.695 30.983 1.00 0.00 O ATOM 591 OD2 ASP A 48 16.618 -44.487 29.803 1.00 0.00 O ATOM 0 H ASP A 48 17.649 -40.787 27.060 1.00 0.00 H new ATOM 0 HA ASP A 48 18.205 -41.031 29.764 1.00 0.00 H new ATOM 0 HB2 ASP A 48 16.106 -41.723 28.525 1.00 0.00 H new ATOM 0 HB3 ASP A 48 16.983 -43.065 27.816 1.00 0.00 H new ATOM 596 N CYS A 49 20.202 -42.881 28.118 1.00 0.00 N ATOM 597 CA CYS A 49 21.289 -43.862 28.237 1.00 0.00 C ATOM 598 C CYS A 49 22.661 -43.187 28.289 1.00 0.00 C ATOM 599 O CYS A 49 22.792 -42.003 27.974 1.00 0.00 O ATOM 600 CB CYS A 49 21.169 -44.818 27.054 1.00 0.00 C ATOM 601 SG CYS A 49 22.724 -45.651 26.650 1.00 0.00 S ATOM 0 H CYS A 49 20.169 -42.386 27.227 1.00 0.00 H new ATOM 0 HA CYS A 49 21.200 -44.412 29.174 1.00 0.00 H new ATOM 0 HB2 CYS A 49 20.410 -45.568 27.277 1.00 0.00 H new ATOM 0 HB3 CYS A 49 20.824 -44.264 26.181 1.00 0.00 H new ATOM 0 HG CYS A 49 23.676 -44.771 26.554 1.00 0.00 H new ATOM 606 N THR A 50 23.674 -43.944 28.714 1.00 0.00 N ATOM 607 CA THR A 50 25.032 -43.404 28.831 1.00 0.00 C ATOM 608 C THR A 50 25.562 -42.986 27.466 1.00 0.00 C ATOM 609 O THR A 50 26.490 -43.595 26.932 1.00 0.00 O ATOM 610 CB THR A 50 25.973 -44.449 29.447 1.00 0.00 C ATOM 611 OG1 THR A 50 25.544 -45.749 29.057 1.00 0.00 O ATOM 612 CG2 THR A 50 25.960 -44.329 30.980 1.00 0.00 C ATOM 0 H THR A 50 23.583 -44.924 28.981 1.00 0.00 H new ATOM 0 HA THR A 50 24.993 -42.529 29.480 1.00 0.00 H new ATOM 0 HB THR A 50 26.990 -44.279 29.093 1.00 0.00 H new ATOM 0 HG1 THR A 50 25.596 -45.832 28.082 1.00 0.00 H new ATOM 0 HG21 THR A 50 26.630 -45.074 31.409 1.00 0.00 H new ATOM 0 HG22 THR A 50 26.292 -43.332 31.270 1.00 0.00 H new ATOM 0 HG23 THR A 50 24.948 -44.496 31.349 1.00 0.00 H new