USER MOD reduce.3.24.130724 H: found=0, std=0, add=294, rem=0, adj=11 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 -55:sc= -28.5! USER MOD Set 1.2: A 39 CYS SG : rot -144:sc= -7.13! USER MOD Set 1.3: A 44 HIS : no HE2:sc= -21.2! C(o=-59!,f=-63!) USER MOD Set 1.4: A 49 CYS SG : rot 80:sc= -2.59 USER MOD Set 1.5: A 50 THR OG1 : rot 180:sc= 0.0647 USER MOD Set 2.1: A 15 CYS SG : rot -132:sc= -16.2! USER MOD Set 2.2: A 18 CYS SG : rot -80:sc= -9.51! USER MOD Set 2.3: A 23 HIS :FLIP no HE2:sc= -17.1! C(o=-51!,f=-44!) USER MOD Set 2.4: A 28 CYS SG : rot 95:sc= -0.721 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= -17.4! C(o=-17!,f=-22!) 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= -0.143 K(o=-0.14,f=-2.5!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 46 MET CE :methyl 140:sc= -0.886 (180deg=-2.19) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 39 N VAL A 13 22.402 -30.364 9.562 1.00 0.00 N ATOM 40 CA VAL A 13 22.280 -31.387 10.592 1.00 0.00 C ATOM 41 C VAL A 13 21.992 -32.756 9.985 1.00 0.00 C ATOM 42 O VAL A 13 20.983 -32.938 9.310 1.00 0.00 O ATOM 43 CB VAL A 13 21.157 -31.019 11.566 1.00 0.00 C ATOM 44 CG1 VAL A 13 19.787 -31.218 10.902 1.00 0.00 C ATOM 45 CG2 VAL A 13 21.250 -31.916 12.805 1.00 0.00 C ATOM 0 HA VAL A 13 23.230 -31.438 11.124 1.00 0.00 H new ATOM 0 HB VAL A 13 21.265 -29.972 11.851 1.00 0.00 H new ATOM 0 HG11 VAL A 13 18.999 -30.952 11.607 1.00 0.00 H new ATOM 0 HG12 VAL A 13 19.714 -30.582 10.020 1.00 0.00 H new ATOM 0 HG13 VAL A 13 19.674 -32.261 10.607 1.00 0.00 H new ATOM 0 HG21 VAL A 13 20.452 -31.658 13.502 1.00 0.00 H new ATOM 0 HG22 VAL A 13 21.148 -32.960 12.507 1.00 0.00 H new ATOM 0 HG23 VAL A 13 22.216 -31.769 13.289 1.00 0.00 H new ATOM 55 N LYS A 14 22.869 -33.722 10.256 1.00 0.00 N ATOM 56 CA LYS A 14 22.683 -35.078 9.752 1.00 0.00 C ATOM 57 C LYS A 14 21.570 -35.753 10.539 1.00 0.00 C ATOM 58 O LYS A 14 21.370 -35.444 11.711 1.00 0.00 O ATOM 59 CB LYS A 14 23.977 -35.882 9.921 1.00 0.00 C ATOM 60 CG LYS A 14 25.062 -35.333 8.991 1.00 0.00 C ATOM 61 CD LYS A 14 26.349 -36.134 9.190 1.00 0.00 C ATOM 62 CE LYS A 14 27.438 -35.606 8.257 1.00 0.00 C ATOM 63 NZ LYS A 14 28.701 -36.361 8.494 1.00 0.00 N ATOM 0 H LYS A 14 23.710 -33.590 10.818 1.00 0.00 H new ATOM 0 HA LYS A 14 22.422 -35.036 8.694 1.00 0.00 H new ATOM 0 HB2 LYS A 14 24.314 -35.830 10.956 1.00 0.00 H new ATOM 0 HB3 LYS A 14 23.793 -36.933 9.698 1.00 0.00 H new ATOM 0 HG2 LYS A 14 24.735 -35.399 7.953 1.00 0.00 H new ATOM 0 HG3 LYS A 14 25.240 -34.279 9.203 1.00 0.00 H new ATOM 0 HD2 LYS A 14 26.678 -36.059 10.226 1.00 0.00 H new ATOM 0 HD3 LYS A 14 26.166 -37.190 8.989 1.00 0.00 H new ATOM 0 HE2 LYS A 14 27.126 -35.714 7.218 1.00 0.00 H new ATOM 0 HE3 LYS A 14 27.599 -34.542 8.433 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 29.444 -36.003 7.860 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 29.000 -36.236 9.482 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 28.542 -37.371 8.305 1.00 0.00 H new ATOM 77 N CYS A 15 20.842 -36.675 9.913 1.00 0.00 N ATOM 78 CA CYS A 15 19.769 -37.345 10.639 1.00 0.00 C ATOM 79 C CYS A 15 20.331 -38.514 11.452 1.00 0.00 C ATOM 80 O CYS A 15 21.144 -39.294 10.955 1.00 0.00 O ATOM 81 CB CYS A 15 18.630 -37.834 9.712 1.00 0.00 C ATOM 82 SG CYS A 15 19.160 -38.014 7.974 1.00 0.00 S ATOM 0 H CYS A 15 20.968 -36.966 8.944 1.00 0.00 H new ATOM 0 HA CYS A 15 19.332 -36.607 11.312 1.00 0.00 H new ATOM 0 HB2 CYS A 15 18.259 -38.792 10.075 1.00 0.00 H new ATOM 0 HB3 CYS A 15 17.799 -37.130 9.763 1.00 0.00 H new ATOM 0 HG CYS A 15 18.295 -37.436 7.194 1.00 0.00 H new ATOM 87 N PHE A 16 19.897 -38.621 12.711 1.00 0.00 N ATOM 88 CA PHE A 16 20.367 -39.692 13.595 1.00 0.00 C ATOM 89 C PHE A 16 19.985 -41.066 13.028 1.00 0.00 C ATOM 90 O PHE A 16 20.799 -41.989 12.993 1.00 0.00 O ATOM 91 CB PHE A 16 19.735 -39.541 14.997 1.00 0.00 C ATOM 92 CG PHE A 16 20.430 -38.465 15.813 1.00 0.00 C ATOM 93 CD1 PHE A 16 21.823 -38.477 15.953 1.00 0.00 C ATOM 94 CD2 PHE A 16 19.678 -37.453 16.433 1.00 0.00 C ATOM 95 CE1 PHE A 16 22.463 -37.488 16.702 1.00 0.00 C ATOM 96 CE2 PHE A 16 20.323 -36.463 17.182 1.00 0.00 C ATOM 97 CZ PHE A 16 21.715 -36.481 17.315 1.00 0.00 C ATOM 0 H PHE A 16 19.225 -37.984 13.139 1.00 0.00 H new ATOM 0 HA PHE A 16 21.452 -39.618 13.667 1.00 0.00 H new ATOM 0 HB2 PHE A 16 18.678 -39.295 14.895 1.00 0.00 H new ATOM 0 HB3 PHE A 16 19.791 -40.492 15.526 1.00 0.00 H new ATOM 0 HD1 PHE A 16 22.405 -39.254 15.480 1.00 0.00 H new ATOM 0 HD2 PHE A 16 18.603 -37.439 16.331 1.00 0.00 H new ATOM 0 HE1 PHE A 16 23.538 -37.502 16.807 1.00 0.00 H new ATOM 0 HE2 PHE A 16 19.745 -35.684 17.658 1.00 0.00 H new ATOM 0 HZ PHE A 16 22.212 -35.715 17.892 1.00 0.00 H new ATOM 107 N ASN A 17 18.738 -41.175 12.591 1.00 0.00 N ATOM 108 CA ASN A 17 18.201 -42.416 12.016 1.00 0.00 C ATOM 109 C ASN A 17 18.837 -42.770 10.691 1.00 0.00 C ATOM 110 O ASN A 17 18.898 -43.939 10.308 1.00 0.00 O ATOM 111 CB ASN A 17 16.711 -42.242 11.702 1.00 0.00 C ATOM 112 CG ASN A 17 15.856 -42.425 12.927 1.00 0.00 C ATOM 113 OD1 ASN A 17 16.207 -43.200 13.806 1.00 0.00 O ATOM 114 ND2 ASN A 17 14.732 -41.761 13.013 1.00 0.00 N ATOM 0 H ASN A 17 18.064 -40.410 12.622 1.00 0.00 H new ATOM 0 HA ASN A 17 18.400 -43.192 12.755 1.00 0.00 H new ATOM 0 HB2 ASN A 17 16.541 -41.249 11.285 1.00 0.00 H new ATOM 0 HB3 ASN A 17 16.414 -42.963 10.940 1.00 0.00 H new ATOM 0 HD21 ASN A 17 14.128 -41.884 13.825 1.00 0.00 H new ATOM 0 HD22 ASN A 17 14.460 -41.120 12.268 1.00 0.00 H new ATOM 121 N CYS A 18 19.148 -41.740 9.933 1.00 0.00 N ATOM 122 CA CYS A 18 19.597 -41.928 8.568 1.00 0.00 C ATOM 123 C CYS A 18 21.006 -41.381 8.286 1.00 0.00 C ATOM 124 O CYS A 18 21.799 -42.037 7.610 1.00 0.00 O ATOM 125 CB CYS A 18 18.535 -41.229 7.707 1.00 0.00 C ATOM 126 SG CYS A 18 17.171 -40.676 8.805 1.00 0.00 S ATOM 0 H CYS A 18 19.099 -40.767 10.236 1.00 0.00 H new ATOM 0 HA CYS A 18 19.693 -42.991 8.345 1.00 0.00 H new ATOM 0 HB2 CYS A 18 18.971 -40.377 7.185 1.00 0.00 H new ATOM 0 HB3 CYS A 18 18.156 -41.910 6.945 1.00 0.00 H new ATOM 0 HG CYS A 18 16.389 -41.681 9.066 1.00 0.00 H new ATOM 131 N GLY A 19 21.313 -40.188 8.783 1.00 0.00 N ATOM 132 CA GLY A 19 22.627 -39.580 8.549 1.00 0.00 C ATOM 133 C GLY A 19 22.518 -38.427 7.547 1.00 0.00 C ATOM 134 O GLY A 19 23.330 -37.502 7.558 1.00 0.00 O ATOM 0 H GLY A 19 20.678 -39.623 9.347 1.00 0.00 H new ATOM 0 HA2 GLY A 19 23.037 -39.213 9.490 1.00 0.00 H new ATOM 0 HA3 GLY A 19 23.320 -40.332 8.172 1.00 0.00 H new ATOM 138 N LYS A 20 21.497 -38.482 6.696 1.00 0.00 N ATOM 139 CA LYS A 20 21.263 -37.436 5.707 1.00 0.00 C ATOM 140 C LYS A 20 20.972 -36.107 6.411 1.00 0.00 C ATOM 141 O LYS A 20 20.522 -36.088 7.554 1.00 0.00 O ATOM 142 CB LYS A 20 20.086 -37.834 4.809 1.00 0.00 C ATOM 143 CG LYS A 20 19.831 -36.746 3.773 1.00 0.00 C ATOM 144 CD LYS A 20 18.679 -37.172 2.868 1.00 0.00 C ATOM 145 CE LYS A 20 18.448 -36.088 1.818 1.00 0.00 C ATOM 146 NZ LYS A 20 17.428 -36.550 0.837 1.00 0.00 N ATOM 0 H LYS A 20 20.817 -39.242 6.672 1.00 0.00 H new ATOM 0 HA LYS A 20 22.154 -37.314 5.090 1.00 0.00 H new ATOM 0 HB2 LYS A 20 20.301 -38.779 4.311 1.00 0.00 H new ATOM 0 HB3 LYS A 20 19.192 -37.989 5.414 1.00 0.00 H new ATOM 0 HG2 LYS A 20 19.591 -35.805 4.268 1.00 0.00 H new ATOM 0 HG3 LYS A 20 20.730 -36.574 3.181 1.00 0.00 H new ATOM 0 HD2 LYS A 20 18.910 -38.121 2.385 1.00 0.00 H new ATOM 0 HD3 LYS A 20 17.774 -37.326 3.456 1.00 0.00 H new ATOM 0 HE2 LYS A 20 18.114 -35.168 2.298 1.00 0.00 H new ATOM 0 HE3 LYS A 20 19.382 -35.859 1.305 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 17.273 -35.810 0.123 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 17.763 -37.417 0.370 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 16.535 -36.747 1.332 1.00 0.00 H new ATOM 160 N GLU A 21 21.265 -34.993 5.747 1.00 0.00 N ATOM 161 CA GLU A 21 21.049 -33.679 6.366 1.00 0.00 C ATOM 162 C GLU A 21 19.775 -32.991 5.872 1.00 0.00 C ATOM 163 O GLU A 21 19.016 -33.541 5.074 1.00 0.00 O ATOM 164 CB GLU A 21 22.247 -32.752 6.121 1.00 0.00 C ATOM 165 CG GLU A 21 23.519 -33.581 5.906 1.00 0.00 C ATOM 166 CD GLU A 21 24.750 -32.790 6.348 1.00 0.00 C ATOM 167 OE1 GLU A 21 24.575 -31.704 6.878 1.00 0.00 O ATOM 168 OE2 GLU A 21 25.847 -33.290 6.166 1.00 0.00 O ATOM 0 H GLU A 21 21.645 -34.966 4.801 1.00 0.00 H new ATOM 0 HA GLU A 21 20.937 -33.867 7.434 1.00 0.00 H new ATOM 0 HB2 GLU A 21 22.060 -32.126 5.249 1.00 0.00 H new ATOM 0 HB3 GLU A 21 22.379 -32.083 6.971 1.00 0.00 H new ATOM 0 HG2 GLU A 21 23.454 -34.511 6.470 1.00 0.00 H new ATOM 0 HG3 GLU A 21 23.611 -33.852 4.854 1.00 0.00 H new ATOM 175 N GLY A 22 19.564 -31.770 6.371 1.00 0.00 N ATOM 176 CA GLY A 22 18.396 -30.971 6.007 1.00 0.00 C ATOM 177 C GLY A 22 17.187 -31.280 6.902 1.00 0.00 C ATOM 178 O GLY A 22 16.116 -30.702 6.718 1.00 0.00 O ATOM 0 H GLY A 22 20.192 -31.313 7.032 1.00 0.00 H new ATOM 0 HA2 GLY A 22 18.643 -29.912 6.084 1.00 0.00 H new ATOM 0 HA3 GLY A 22 18.135 -31.163 4.966 1.00 0.00 H new ATOM 182 N HIS A 23 17.356 -32.192 7.865 1.00 0.00 N ATOM 183 CA HIS A 23 16.255 -32.558 8.765 1.00 0.00 C ATOM 184 C HIS A 23 16.772 -33.413 9.931 1.00 0.00 C ATOM 185 O HIS A 23 17.977 -33.522 10.137 1.00 0.00 O ATOM 186 CB HIS A 23 15.208 -33.357 7.989 1.00 0.00 C ATOM 187 CG HIS A 23 15.688 -34.773 7.875 1.00 0.00 C ATOM 188 ND1 HIS A 23 15.480 -35.880 8.662 1.00 0.00 N flip ATOM 189 CD2 HIS A 23 16.581 -35.165 6.899 1.00 0.00 C flip ATOM 190 CE1 HIS A 23 16.242 -36.933 8.208 1.00 0.00 C flip ATOM 191 NE2 HIS A 23 16.882 -36.451 7.128 1.00 0.00 N flip ATOM 0 H HIS A 23 18.231 -32.685 8.041 1.00 0.00 H new ATOM 0 HA HIS A 23 15.813 -31.644 9.163 1.00 0.00 H new ATOM 0 HB2 HIS A 23 14.247 -33.322 8.501 1.00 0.00 H new ATOM 0 HB3 HIS A 23 15.058 -32.926 6.999 1.00 0.00 H new ATOM 0 HD1 HIS A 23 14.853 -35.916 9.465 1.00 0.00 H new ATOM 0 HD2 HIS A 23 16.966 -34.550 6.099 1.00 0.00 H new ATOM 0 HE1 HIS A 23 16.311 -37.926 8.627 1.00 0.00 H new ATOM 199 N THR A 24 15.853 -34.035 10.679 1.00 0.00 N ATOM 200 CA THR A 24 16.252 -34.887 11.804 1.00 0.00 C ATOM 201 C THR A 24 15.451 -36.209 11.855 1.00 0.00 C ATOM 202 O THR A 24 14.273 -36.258 11.501 1.00 0.00 O ATOM 203 CB THR A 24 16.080 -34.124 13.115 1.00 0.00 C ATOM 204 OG1 THR A 24 14.930 -33.290 13.028 1.00 0.00 O ATOM 205 CG2 THR A 24 17.325 -33.271 13.383 1.00 0.00 C ATOM 0 H THR A 24 14.846 -33.967 10.530 1.00 0.00 H new ATOM 0 HA THR A 24 17.300 -35.149 11.659 1.00 0.00 H new ATOM 0 HB THR A 24 15.951 -34.831 13.935 1.00 0.00 H new ATOM 0 HG1 THR A 24 14.817 -32.800 13.869 1.00 0.00 H new ATOM 0 HG21 THR A 24 17.199 -32.728 14.319 1.00 0.00 H new ATOM 0 HG22 THR A 24 18.200 -33.917 13.453 1.00 0.00 H new ATOM 0 HG23 THR A 24 17.462 -32.561 12.567 1.00 0.00 H new ATOM 213 N ALA A 25 16.136 -37.266 12.301 1.00 0.00 N ATOM 214 CA ALA A 25 15.577 -38.625 12.416 1.00 0.00 C ATOM 215 C ALA A 25 14.082 -38.738 12.093 1.00 0.00 C ATOM 216 O ALA A 25 13.704 -39.385 11.114 1.00 0.00 O ATOM 217 CB ALA A 25 15.840 -39.187 13.827 1.00 0.00 C ATOM 0 H ALA A 25 17.110 -37.205 12.598 1.00 0.00 H new ATOM 0 HA ALA A 25 16.092 -39.212 11.656 1.00 0.00 H new ATOM 0 HB1 ALA A 25 15.423 -40.191 13.902 1.00 0.00 H new ATOM 0 HB2 ALA A 25 16.914 -39.225 14.009 1.00 0.00 H new ATOM 0 HB3 ALA A 25 15.369 -38.542 14.569 1.00 0.00 H new ATOM 223 N ARG A 26 13.234 -38.177 12.946 1.00 0.00 N ATOM 224 CA ARG A 26 11.790 -38.302 12.761 1.00 0.00 C ATOM 225 C ARG A 26 11.335 -37.842 11.378 1.00 0.00 C ATOM 226 O ARG A 26 10.482 -38.477 10.759 1.00 0.00 O ATOM 227 CB ARG A 26 11.050 -37.516 13.854 1.00 0.00 C ATOM 228 CG ARG A 26 11.261 -36.009 13.673 1.00 0.00 C ATOM 229 CD ARG A 26 10.529 -35.257 14.787 1.00 0.00 C ATOM 230 NE ARG A 26 10.767 -33.821 14.669 1.00 0.00 N ATOM 231 CZ ARG A 26 10.480 -32.993 15.668 1.00 0.00 C ATOM 232 NH1 ARG A 26 9.965 -33.459 16.773 1.00 0.00 N ATOM 233 NH2 ARG A 26 10.714 -31.714 15.542 1.00 0.00 N ATOM 0 H ARG A 26 13.515 -37.637 13.764 1.00 0.00 H new ATOM 0 HA ARG A 26 11.544 -39.361 12.841 1.00 0.00 H new ATOM 0 HB2 ARG A 26 9.985 -37.746 13.817 1.00 0.00 H new ATOM 0 HB3 ARG A 26 11.409 -37.823 14.836 1.00 0.00 H new ATOM 0 HG2 ARG A 26 12.325 -35.774 13.698 1.00 0.00 H new ATOM 0 HG3 ARG A 26 10.888 -35.693 12.699 1.00 0.00 H new ATOM 0 HD2 ARG A 26 9.460 -35.461 14.731 1.00 0.00 H new ATOM 0 HD3 ARG A 26 10.871 -35.611 15.760 1.00 0.00 H new ATOM 0 HE ARG A 26 11.160 -33.447 13.805 1.00 0.00 H new ATOM 0 HH11 ARG A 26 9.783 -34.458 16.869 1.00 0.00 H new ATOM 0 HH12 ARG A 26 9.744 -32.824 17.540 1.00 0.00 H new ATOM 0 HH21 ARG A 26 11.117 -31.352 14.678 1.00 0.00 H new ATOM 0 HH22 ARG A 26 10.494 -31.077 16.308 1.00 0.00 H new ATOM 247 N ASN A 27 11.888 -36.740 10.904 1.00 0.00 N ATOM 248 CA ASN A 27 11.505 -36.211 9.597 1.00 0.00 C ATOM 249 C ASN A 27 11.905 -37.134 8.442 1.00 0.00 C ATOM 250 O ASN A 27 11.171 -37.242 7.461 1.00 0.00 O ATOM 251 CB ASN A 27 12.098 -34.812 9.395 1.00 0.00 C ATOM 252 CG ASN A 27 11.237 -33.763 10.099 1.00 0.00 C ATOM 253 OD1 ASN A 27 10.082 -34.029 10.434 1.00 0.00 O ATOM 254 ND2 ASN A 27 11.731 -32.579 10.347 1.00 0.00 N ATOM 0 H ASN A 27 12.597 -36.195 11.395 1.00 0.00 H new ATOM 0 HA ASN A 27 10.417 -36.149 9.587 1.00 0.00 H new ATOM 0 HB2 ASN A 27 13.114 -34.781 9.787 1.00 0.00 H new ATOM 0 HB3 ASN A 27 12.160 -34.586 8.330 1.00 0.00 H new ATOM 0 HD21 ASN A 27 11.160 -31.877 10.817 1.00 0.00 H new ATOM 0 HD22 ASN A 27 12.687 -32.357 10.070 1.00 0.00 H new ATOM 261 N CYS A 28 13.066 -37.775 8.531 1.00 0.00 N ATOM 262 CA CYS A 28 13.502 -38.641 7.437 1.00 0.00 C ATOM 263 C CYS A 28 12.525 -39.808 7.250 1.00 0.00 C ATOM 264 O CYS A 28 12.092 -40.425 8.223 1.00 0.00 O ATOM 265 CB CYS A 28 14.916 -39.209 7.673 1.00 0.00 C ATOM 266 SG CYS A 28 15.862 -39.245 6.081 1.00 0.00 S ATOM 0 H CYS A 28 13.706 -37.717 9.323 1.00 0.00 H new ATOM 0 HA CYS A 28 13.523 -38.023 6.540 1.00 0.00 H new ATOM 0 HB2 CYS A 28 15.444 -38.598 8.405 1.00 0.00 H new ATOM 0 HB3 CYS A 28 14.848 -40.215 8.087 1.00 0.00 H new ATOM 0 HG CYS A 28 16.584 -38.169 5.981 1.00 0.00 H new ATOM 271 N ARG A 29 12.206 -40.118 5.999 1.00 0.00 N ATOM 272 CA ARG A 29 11.308 -41.234 5.693 1.00 0.00 C ATOM 273 C ARG A 29 11.956 -42.550 6.141 1.00 0.00 C ATOM 274 O ARG A 29 11.285 -43.439 6.666 1.00 0.00 O ATOM 275 CB ARG A 29 11.002 -41.263 4.186 1.00 0.00 C ATOM 276 CG ARG A 29 10.013 -42.389 3.869 1.00 0.00 C ATOM 277 CD ARG A 29 9.646 -42.349 2.380 1.00 0.00 C ATOM 278 NE ARG A 29 8.634 -43.362 2.080 1.00 0.00 N ATOM 279 CZ ARG A 29 8.216 -43.588 0.835 1.00 0.00 C ATOM 280 NH1 ARG A 29 8.633 -42.839 -0.152 1.00 0.00 N ATOM 281 NH2 ARG A 29 7.380 -44.563 0.601 1.00 0.00 N ATOM 0 H ARG A 29 12.552 -39.617 5.181 1.00 0.00 H new ATOM 0 HA ARG A 29 10.369 -41.105 6.231 1.00 0.00 H new ATOM 0 HB2 ARG A 29 10.586 -40.305 3.873 1.00 0.00 H new ATOM 0 HB3 ARG A 29 11.924 -41.409 3.623 1.00 0.00 H new ATOM 0 HG2 ARG A 29 10.453 -43.354 4.119 1.00 0.00 H new ATOM 0 HG3 ARG A 29 9.116 -42.280 4.478 1.00 0.00 H new ATOM 0 HD2 ARG A 29 9.270 -41.360 2.117 1.00 0.00 H new ATOM 0 HD3 ARG A 29 10.535 -42.523 1.774 1.00 0.00 H new ATOM 0 HE ARG A 29 8.238 -43.910 2.844 1.00 0.00 H new ATOM 0 HH11 ARG A 29 9.284 -42.074 0.028 1.00 0.00 H new ATOM 0 HH12 ARG A 29 8.308 -43.019 -1.102 1.00 0.00 H new ATOM 0 HH21 ARG A 29 7.050 -45.147 1.369 1.00 0.00 H new ATOM 0 HH22 ARG A 29 7.057 -44.740 -0.350 1.00 0.00 H new ATOM 295 N ALA A 30 13.269 -42.651 5.921 1.00 0.00 N ATOM 296 CA ALA A 30 14.038 -43.848 6.297 1.00 0.00 C ATOM 297 C ALA A 30 13.537 -44.453 7.607 1.00 0.00 C ATOM 298 O ALA A 30 12.789 -43.827 8.359 1.00 0.00 O ATOM 299 CB ALA A 30 15.529 -43.498 6.442 1.00 0.00 C ATOM 0 H ALA A 30 13.827 -41.918 5.483 1.00 0.00 H new ATOM 0 HA ALA A 30 13.903 -44.583 5.503 1.00 0.00 H new ATOM 0 HB1 ALA A 30 16.087 -44.392 6.720 1.00 0.00 H new ATOM 0 HB2 ALA A 30 15.907 -43.115 5.494 1.00 0.00 H new ATOM 0 HB3 ALA A 30 15.651 -42.739 7.215 1.00 0.00 H new ATOM 305 N PRO A 31 13.949 -45.664 7.880 1.00 0.00 N ATOM 306 CA PRO A 31 13.559 -46.411 9.111 1.00 0.00 C ATOM 307 C PRO A 31 14.309 -45.929 10.353 1.00 0.00 C ATOM 308 O PRO A 31 15.434 -45.439 10.262 1.00 0.00 O ATOM 309 CB PRO A 31 13.945 -47.853 8.778 1.00 0.00 C ATOM 310 CG PRO A 31 15.118 -47.716 7.870 1.00 0.00 C ATOM 311 CD PRO A 31 14.852 -46.463 7.034 1.00 0.00 C ATOM 0 HA PRO A 31 12.505 -46.278 9.353 1.00 0.00 H new ATOM 0 HB2 PRO A 31 14.200 -48.415 9.677 1.00 0.00 H new ATOM 0 HB3 PRO A 31 13.125 -48.383 8.293 1.00 0.00 H new ATOM 0 HG2 PRO A 31 16.043 -47.618 8.438 1.00 0.00 H new ATOM 0 HG3 PRO A 31 15.226 -48.595 7.234 1.00 0.00 H new ATOM 0 HD2 PRO A 31 15.774 -45.925 6.814 1.00 0.00 H new ATOM 0 HD3 PRO A 31 14.391 -46.710 6.078 1.00 0.00 H new ATOM 319 N ARG A 32 13.683 -46.098 11.512 1.00 0.00 N ATOM 320 CA ARG A 32 14.294 -45.710 12.771 1.00 0.00 C ATOM 321 C ARG A 32 15.347 -46.740 13.182 1.00 0.00 C ATOM 322 O ARG A 32 15.417 -47.828 12.612 1.00 0.00 O ATOM 323 CB ARG A 32 13.214 -45.606 13.837 1.00 0.00 C ATOM 324 CG ARG A 32 12.305 -44.427 13.508 1.00 0.00 C ATOM 325 CD ARG A 32 11.163 -44.385 14.511 1.00 0.00 C ATOM 326 NE ARG A 32 10.301 -45.546 14.322 1.00 0.00 N ATOM 327 CZ ARG A 32 9.330 -45.539 13.411 1.00 0.00 C ATOM 328 NH1 ARG A 32 9.114 -44.468 12.698 1.00 0.00 N ATOM 329 NH2 ARG A 32 8.595 -46.602 13.226 1.00 0.00 N ATOM 0 H ARG A 32 12.751 -46.502 11.603 1.00 0.00 H new ATOM 0 HA ARG A 32 14.784 -44.743 12.657 1.00 0.00 H new ATOM 0 HB2 ARG A 32 12.635 -46.528 13.877 1.00 0.00 H new ATOM 0 HB3 ARG A 32 13.666 -45.470 14.819 1.00 0.00 H new ATOM 0 HG2 ARG A 32 12.870 -43.495 13.542 1.00 0.00 H new ATOM 0 HG3 ARG A 32 11.913 -44.525 12.496 1.00 0.00 H new ATOM 0 HD2 ARG A 32 11.558 -44.375 15.527 1.00 0.00 H new ATOM 0 HD3 ARG A 32 10.588 -43.468 14.384 1.00 0.00 H new ATOM 0 HE ARG A 32 10.444 -46.376 14.897 1.00 0.00 H new ATOM 0 HH11 ARG A 32 9.689 -43.637 12.839 1.00 0.00 H new ATOM 0 HH12 ARG A 32 8.370 -44.462 12.000 1.00 0.00 H new ATOM 0 HH21 ARG A 32 8.764 -47.441 13.780 1.00 0.00 H new ATOM 0 HH22 ARG A 32 7.852 -46.593 12.527 1.00 0.00 H new ATOM 343 N LYS A 33 16.167 -46.379 14.163 1.00 0.00 N ATOM 344 CA LYS A 33 17.223 -47.261 14.648 1.00 0.00 C ATOM 345 C LYS A 33 16.708 -48.097 15.820 1.00 0.00 C ATOM 346 O LYS A 33 15.877 -47.633 16.600 1.00 0.00 O ATOM 347 CB LYS A 33 18.426 -46.426 15.093 1.00 0.00 C ATOM 348 CG LYS A 33 19.601 -47.340 15.415 1.00 0.00 C ATOM 349 CD LYS A 33 20.811 -46.483 15.779 1.00 0.00 C ATOM 350 CE LYS A 33 22.007 -47.384 16.075 1.00 0.00 C ATOM 351 NZ LYS A 33 23.191 -46.540 16.408 1.00 0.00 N ATOM 0 H LYS A 33 16.120 -45.478 14.640 1.00 0.00 H new ATOM 0 HA LYS A 33 17.528 -47.931 13.844 1.00 0.00 H new ATOM 0 HB2 LYS A 33 18.704 -45.725 14.306 1.00 0.00 H new ATOM 0 HB3 LYS A 33 18.164 -45.833 15.970 1.00 0.00 H new ATOM 0 HG2 LYS A 33 19.347 -48.003 16.242 1.00 0.00 H new ATOM 0 HG3 LYS A 33 19.832 -47.973 14.558 1.00 0.00 H new ATOM 0 HD2 LYS A 33 21.048 -45.804 14.960 1.00 0.00 H new ATOM 0 HD3 LYS A 33 20.584 -45.866 16.648 1.00 0.00 H new ATOM 0 HE2 LYS A 33 21.777 -48.052 16.905 1.00 0.00 H new ATOM 0 HE3 LYS A 33 22.226 -48.013 15.212 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 24.007 -47.152 16.610 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 23.413 -45.921 15.603 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 22.979 -45.958 17.244 1.00 0.00 H new ATOM 365 N LYS A 34 17.178 -49.338 15.925 1.00 0.00 N ATOM 366 CA LYS A 34 16.720 -50.224 16.998 1.00 0.00 C ATOM 367 C LYS A 34 17.112 -49.697 18.379 1.00 0.00 C ATOM 368 O LYS A 34 16.296 -49.708 19.301 1.00 0.00 O ATOM 369 CB LYS A 34 17.293 -51.633 16.808 1.00 0.00 C ATOM 370 CG LYS A 34 16.675 -52.266 15.557 1.00 0.00 C ATOM 371 CD LYS A 34 17.233 -53.677 15.353 1.00 0.00 C ATOM 372 CE LYS A 34 16.630 -54.277 14.082 1.00 0.00 C ATOM 373 NZ LYS A 34 17.248 -55.607 13.817 1.00 0.00 N ATOM 0 H LYS A 34 17.864 -49.750 15.293 1.00 0.00 H new ATOM 0 HA LYS A 34 15.632 -50.259 16.944 1.00 0.00 H new ATOM 0 HB2 LYS A 34 18.377 -51.587 16.708 1.00 0.00 H new ATOM 0 HB3 LYS A 34 17.079 -52.246 17.683 1.00 0.00 H new ATOM 0 HG2 LYS A 34 15.590 -52.306 15.658 1.00 0.00 H new ATOM 0 HG3 LYS A 34 16.891 -51.651 14.684 1.00 0.00 H new ATOM 0 HD2 LYS A 34 18.320 -53.643 15.274 1.00 0.00 H new ATOM 0 HD3 LYS A 34 16.995 -54.303 16.213 1.00 0.00 H new ATOM 0 HE2 LYS A 34 15.551 -54.382 14.193 1.00 0.00 H new ATOM 0 HE3 LYS A 34 16.800 -53.610 13.237 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 16.838 -56.014 12.953 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 18.274 -55.494 13.693 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 17.064 -56.242 14.620 1.00 0.00 H new ATOM 387 N GLY A 35 18.358 -49.245 18.531 1.00 0.00 N ATOM 388 CA GLY A 35 18.823 -48.734 19.821 1.00 0.00 C ATOM 389 C GLY A 35 19.030 -47.222 19.806 1.00 0.00 C ATOM 390 O GLY A 35 18.680 -46.546 18.840 1.00 0.00 O ATOM 0 H GLY A 35 19.055 -49.222 17.787 1.00 0.00 H new ATOM 0 HA2 GLY A 35 18.098 -48.991 20.593 1.00 0.00 H new ATOM 0 HA3 GLY A 35 19.760 -49.224 20.087 1.00 0.00 H new ATOM 394 N CYS A 36 19.577 -46.698 20.907 1.00 0.00 N ATOM 395 CA CYS A 36 19.799 -45.264 21.039 1.00 0.00 C ATOM 396 C CYS A 36 20.736 -44.741 19.954 1.00 0.00 C ATOM 397 O CYS A 36 21.790 -45.315 19.695 1.00 0.00 O ATOM 398 CB CYS A 36 20.342 -44.899 22.437 1.00 0.00 C ATOM 399 SG CYS A 36 21.616 -46.071 23.003 1.00 0.00 S ATOM 0 H CYS A 36 19.872 -47.247 21.714 1.00 0.00 H new ATOM 0 HA CYS A 36 18.830 -44.781 20.915 1.00 0.00 H new ATOM 0 HB2 CYS A 36 20.761 -43.893 22.412 1.00 0.00 H new ATOM 0 HB3 CYS A 36 19.520 -44.884 23.152 1.00 0.00 H new ATOM 0 HG CYS A 36 21.141 -47.280 22.965 1.00 0.00 H new ATOM 404 N TRP A 37 20.333 -43.644 19.319 1.00 0.00 N ATOM 405 CA TRP A 37 21.127 -43.046 18.257 1.00 0.00 C ATOM 406 C TRP A 37 22.491 -42.596 18.784 1.00 0.00 C ATOM 407 O TRP A 37 23.531 -43.075 18.329 1.00 0.00 O ATOM 408 CB TRP A 37 20.372 -41.839 17.673 1.00 0.00 C ATOM 409 CG TRP A 37 19.147 -42.296 16.924 1.00 0.00 C ATOM 410 CD1 TRP A 37 19.101 -43.325 16.041 1.00 0.00 C ATOM 411 CD2 TRP A 37 17.789 -41.743 16.962 1.00 0.00 C ATOM 412 NE1 TRP A 37 17.818 -43.424 15.541 1.00 0.00 N ATOM 413 CE2 TRP A 37 16.977 -42.482 16.079 1.00 0.00 C ATOM 414 CE3 TRP A 37 17.189 -40.685 17.664 1.00 0.00 C ATOM 415 CZ2 TRP A 37 15.625 -42.187 15.896 1.00 0.00 C ATOM 416 CZ3 TRP A 37 15.825 -40.384 17.474 1.00 0.00 C ATOM 417 CH2 TRP A 37 15.053 -41.138 16.593 1.00 0.00 C ATOM 0 H TRP A 37 19.462 -43.154 19.523 1.00 0.00 H new ATOM 0 HA TRP A 37 21.289 -43.793 17.480 1.00 0.00 H new ATOM 0 HB2 TRP A 37 20.083 -41.160 18.475 1.00 0.00 H new ATOM 0 HB3 TRP A 37 21.028 -41.281 17.004 1.00 0.00 H new ATOM 0 HD1 TRP A 37 19.931 -43.962 15.773 1.00 0.00 H new ATOM 0 HE1 TRP A 37 17.528 -44.117 14.851 1.00 0.00 H new ATOM 0 HE3 TRP A 37 17.777 -40.098 18.354 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 15.029 -42.775 15.214 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 15.376 -39.564 18.015 1.00 0.00 H new ATOM 0 HH2 TRP A 37 14.008 -40.904 16.454 1.00 0.00 H new ATOM 428 N LYS A 38 22.484 -41.672 19.741 1.00 0.00 N ATOM 429 CA LYS A 38 23.728 -41.162 20.309 1.00 0.00 C ATOM 430 C LYS A 38 24.489 -42.219 21.105 1.00 0.00 C ATOM 431 O LYS A 38 25.719 -42.260 21.080 1.00 0.00 O ATOM 432 CB LYS A 38 23.420 -39.995 21.242 1.00 0.00 C ATOM 433 CG LYS A 38 22.944 -38.800 20.422 1.00 0.00 C ATOM 434 CD LYS A 38 22.617 -37.630 21.354 1.00 0.00 C ATOM 435 CE LYS A 38 22.188 -36.421 20.520 1.00 0.00 C ATOM 436 NZ LYS A 38 21.768 -35.312 21.421 1.00 0.00 N ATOM 0 H LYS A 38 21.637 -41.264 20.137 1.00 0.00 H new ATOM 0 HA LYS A 38 24.353 -40.850 19.472 1.00 0.00 H new ATOM 0 HB2 LYS A 38 22.654 -40.284 21.962 1.00 0.00 H new ATOM 0 HB3 LYS A 38 24.309 -39.727 21.812 1.00 0.00 H new ATOM 0 HG2 LYS A 38 23.715 -38.505 19.710 1.00 0.00 H new ATOM 0 HG3 LYS A 38 22.062 -39.073 19.842 1.00 0.00 H new ATOM 0 HD2 LYS A 38 21.821 -37.911 22.043 1.00 0.00 H new ATOM 0 HD3 LYS A 38 23.488 -37.378 21.959 1.00 0.00 H new ATOM 0 HE2 LYS A 38 23.012 -36.094 19.885 1.00 0.00 H new ATOM 0 HE3 LYS A 38 21.366 -36.696 19.859 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 21.477 -34.492 20.851 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 20.969 -35.626 22.009 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 22.564 -35.042 22.034 1.00 0.00 H new ATOM 450 N CYS A 39 23.752 -43.018 21.866 1.00 0.00 N ATOM 451 CA CYS A 39 24.376 -44.021 22.746 1.00 0.00 C ATOM 452 C CYS A 39 24.431 -45.448 22.156 1.00 0.00 C ATOM 453 O CYS A 39 25.306 -46.228 22.527 1.00 0.00 O ATOM 454 CB CYS A 39 23.653 -44.043 24.111 1.00 0.00 C ATOM 455 SG CYS A 39 22.198 -42.943 24.095 1.00 0.00 S ATOM 0 H CYS A 39 22.733 -42.999 21.898 1.00 0.00 H new ATOM 0 HA CYS A 39 25.414 -43.710 22.862 1.00 0.00 H new ATOM 0 HB2 CYS A 39 23.342 -45.061 24.346 1.00 0.00 H new ATOM 0 HB3 CYS A 39 24.341 -43.731 24.897 1.00 0.00 H new ATOM 0 HG CYS A 39 22.064 -42.383 25.261 1.00 0.00 H new ATOM 460 N GLY A 40 23.519 -45.799 21.255 1.00 0.00 N ATOM 461 CA GLY A 40 23.525 -47.150 20.664 1.00 0.00 C ATOM 462 C GLY A 40 22.625 -48.130 21.436 1.00 0.00 C ATOM 463 O GLY A 40 21.750 -48.768 20.856 1.00 0.00 O ATOM 0 H GLY A 40 22.776 -45.187 20.917 1.00 0.00 H new ATOM 0 HA2 GLY A 40 23.191 -47.092 19.628 1.00 0.00 H new ATOM 0 HA3 GLY A 40 24.545 -47.533 20.649 1.00 0.00 H new ATOM 467 N LYS A 41 22.849 -48.236 22.747 1.00 0.00 N ATOM 468 CA LYS A 41 22.057 -49.131 23.612 1.00 0.00 C ATOM 469 C LYS A 41 20.580 -49.151 23.212 1.00 0.00 C ATOM 470 O LYS A 41 20.097 -48.240 22.553 1.00 0.00 O ATOM 471 CB LYS A 41 22.167 -48.654 25.064 1.00 0.00 C ATOM 472 CG LYS A 41 21.363 -49.559 25.999 1.00 0.00 C ATOM 473 CD LYS A 41 21.552 -49.088 27.440 1.00 0.00 C ATOM 474 CE LYS A 41 20.770 -50.000 28.385 1.00 0.00 C ATOM 475 NZ LYS A 41 20.991 -49.555 29.788 1.00 0.00 N ATOM 0 H LYS A 41 23.573 -47.714 23.240 1.00 0.00 H new ATOM 0 HA LYS A 41 22.454 -50.140 23.501 1.00 0.00 H new ATOM 0 HB2 LYS A 41 23.213 -48.646 25.370 1.00 0.00 H new ATOM 0 HB3 LYS A 41 21.804 -47.629 25.143 1.00 0.00 H new ATOM 0 HG2 LYS A 41 20.307 -49.532 25.731 1.00 0.00 H new ATOM 0 HG3 LYS A 41 21.692 -50.593 25.896 1.00 0.00 H new ATOM 0 HD2 LYS A 41 22.610 -49.099 27.701 1.00 0.00 H new ATOM 0 HD3 LYS A 41 21.209 -48.059 27.545 1.00 0.00 H new ATOM 0 HE2 LYS A 41 19.707 -49.968 28.144 1.00 0.00 H new ATOM 0 HE3 LYS A 41 21.094 -51.034 28.263 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 20.461 -50.172 30.436 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 22.005 -49.607 30.013 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 20.662 -48.575 29.897 1.00 0.00 H new ATOM 489 N GLU A 42 19.872 -50.203 23.625 1.00 0.00 N ATOM 490 CA GLU A 42 18.446 -50.343 23.308 1.00 0.00 C ATOM 491 C GLU A 42 17.570 -50.264 24.559 1.00 0.00 C ATOM 492 O GLU A 42 18.051 -50.399 25.684 1.00 0.00 O ATOM 493 CB GLU A 42 18.197 -51.692 22.643 1.00 0.00 C ATOM 494 CG GLU A 42 18.877 -51.729 21.277 1.00 0.00 C ATOM 495 CD GLU A 42 18.797 -53.130 20.687 1.00 0.00 C ATOM 496 OE1 GLU A 42 18.149 -53.969 21.288 1.00 0.00 O ATOM 497 OE2 GLU A 42 19.392 -53.345 19.644 1.00 0.00 O ATOM 0 H GLU A 42 20.258 -50.969 24.177 1.00 0.00 H new ATOM 0 HA GLU A 42 18.184 -49.521 22.642 1.00 0.00 H new ATOM 0 HB2 GLU A 42 18.581 -52.494 23.273 1.00 0.00 H new ATOM 0 HB3 GLU A 42 17.126 -51.860 22.531 1.00 0.00 H new ATOM 0 HG2 GLU A 42 18.399 -51.016 20.605 1.00 0.00 H new ATOM 0 HG3 GLU A 42 19.920 -51.426 21.373 1.00 0.00 H new ATOM 504 N GLY A 43 16.269 -50.078 24.331 1.00 0.00 N ATOM 505 CA GLY A 43 15.293 -50.017 25.419 1.00 0.00 C ATOM 506 C GLY A 43 15.056 -48.596 25.937 1.00 0.00 C ATOM 507 O GLY A 43 14.671 -48.424 27.093 1.00 0.00 O ATOM 0 H GLY A 43 15.867 -49.967 23.400 1.00 0.00 H new ATOM 0 HA2 GLY A 43 14.347 -50.433 25.074 1.00 0.00 H new ATOM 0 HA3 GLY A 43 15.636 -50.644 26.242 1.00 0.00 H new ATOM 511 N HIS A 44 15.282 -47.580 25.100 1.00 0.00 N ATOM 512 CA HIS A 44 15.075 -46.198 25.548 1.00 0.00 C ATOM 513 C HIS A 44 15.331 -45.185 24.421 1.00 0.00 C ATOM 514 O HIS A 44 15.647 -45.560 23.293 1.00 0.00 O ATOM 515 CB HIS A 44 16.044 -45.911 26.693 1.00 0.00 C ATOM 516 CG HIS A 44 17.423 -45.861 26.118 1.00 0.00 C ATOM 517 ND1 HIS A 44 18.057 -46.996 25.640 1.00 0.00 N ATOM 518 CD2 HIS A 44 18.280 -44.821 25.872 1.00 0.00 C ATOM 519 CE1 HIS A 44 19.236 -46.610 25.132 1.00 0.00 C ATOM 520 NE2 HIS A 44 19.412 -45.291 25.247 1.00 0.00 N ATOM 0 H HIS A 44 15.599 -47.680 24.136 1.00 0.00 H new ATOM 0 HA HIS A 44 14.038 -46.094 25.866 1.00 0.00 H new ATOM 0 HB2 HIS A 44 15.796 -44.966 27.176 1.00 0.00 H new ATOM 0 HB3 HIS A 44 15.975 -46.686 27.456 1.00 0.00 H new ATOM 0 HD1 HIS A 44 17.694 -47.949 25.669 1.00 0.00 H new ATOM 0 HD2 HIS A 44 18.095 -43.789 26.130 1.00 0.00 H new ATOM 0 HE1 HIS A 44 19.954 -47.282 24.685 1.00 0.00 H new ATOM 528 N GLN A 45 15.230 -43.896 24.761 1.00 0.00 N ATOM 529 CA GLN A 45 15.485 -42.825 23.801 1.00 0.00 C ATOM 530 C GLN A 45 17.002 -42.636 23.698 1.00 0.00 C ATOM 531 O GLN A 45 17.750 -43.589 23.899 1.00 0.00 O ATOM 532 CB GLN A 45 14.800 -41.535 24.267 1.00 0.00 C ATOM 533 CG GLN A 45 13.305 -41.811 24.485 1.00 0.00 C ATOM 534 CD GLN A 45 12.587 -40.529 24.895 1.00 0.00 C ATOM 535 OE1 GLN A 45 12.848 -39.989 25.971 1.00 0.00 O ATOM 536 NE2 GLN A 45 11.678 -40.015 24.109 1.00 0.00 N ATOM 0 H GLN A 45 14.974 -43.572 25.694 1.00 0.00 H new ATOM 0 HA GLN A 45 15.081 -43.079 22.821 1.00 0.00 H new ATOM 0 HB2 GLN A 45 15.256 -41.180 25.191 1.00 0.00 H new ATOM 0 HB3 GLN A 45 14.933 -40.749 23.524 1.00 0.00 H new ATOM 0 HG2 GLN A 45 12.864 -42.207 23.570 1.00 0.00 H new ATOM 0 HG3 GLN A 45 13.177 -42.571 25.256 1.00 0.00 H new ATOM 0 HE21 GLN A 45 11.462 -40.462 23.218 1.00 0.00 H new ATOM 0 HE22 GLN A 45 11.185 -39.167 24.386 1.00 0.00 H new ATOM 545 N MET A 46 17.471 -41.438 23.377 1.00 0.00 N ATOM 546 CA MET A 46 18.902 -41.212 23.263 1.00 0.00 C ATOM 547 C MET A 46 19.495 -40.762 24.608 1.00 0.00 C ATOM 548 O MET A 46 20.523 -41.267 25.054 1.00 0.00 O ATOM 549 CB MET A 46 19.154 -40.107 22.232 1.00 0.00 C ATOM 550 CG MET A 46 18.289 -40.319 20.979 1.00 0.00 C ATOM 551 SD MET A 46 17.341 -38.805 20.629 1.00 0.00 S ATOM 552 CE MET A 46 18.518 -37.991 19.510 1.00 0.00 C ATOM 0 H MET A 46 16.890 -40.620 23.194 1.00 0.00 H new ATOM 0 HA MET A 46 19.375 -42.146 22.958 1.00 0.00 H new ATOM 0 HB2 MET A 46 18.931 -39.135 22.673 1.00 0.00 H new ATOM 0 HB3 MET A 46 20.208 -40.097 21.954 1.00 0.00 H new ATOM 0 HG2 MET A 46 18.921 -40.570 20.127 1.00 0.00 H new ATOM 0 HG3 MET A 46 17.610 -41.158 21.131 1.00 0.00 H new ATOM 0 HE1 MET A 46 17.975 -37.518 18.692 1.00 0.00 H new ATOM 0 HE2 MET A 46 19.078 -37.234 20.059 1.00 0.00 H new ATOM 0 HE3 MET A 46 19.208 -38.732 19.107 1.00 0.00 H new ATOM 562 N LYS A 47 18.848 -39.769 25.214 1.00 0.00 N ATOM 563 CA LYS A 47 19.309 -39.181 26.482 1.00 0.00 C ATOM 564 C LYS A 47 19.197 -40.126 27.680 1.00 0.00 C ATOM 565 O LYS A 47 20.089 -40.181 28.526 1.00 0.00 O ATOM 566 CB LYS A 47 18.468 -37.943 26.776 1.00 0.00 C ATOM 567 CG LYS A 47 18.764 -36.857 25.742 1.00 0.00 C ATOM 568 CD LYS A 47 17.896 -35.638 26.044 1.00 0.00 C ATOM 569 CE LYS A 47 18.156 -34.545 25.006 1.00 0.00 C ATOM 570 NZ LYS A 47 17.298 -33.369 25.318 1.00 0.00 N ATOM 0 H LYS A 47 17.994 -39.347 24.848 1.00 0.00 H new ATOM 0 HA LYS A 47 20.366 -38.949 26.353 1.00 0.00 H new ATOM 0 HB2 LYS A 47 17.409 -38.199 26.755 1.00 0.00 H new ATOM 0 HB3 LYS A 47 18.687 -37.573 27.778 1.00 0.00 H new ATOM 0 HG2 LYS A 47 19.819 -36.585 25.772 1.00 0.00 H new ATOM 0 HG3 LYS A 47 18.558 -37.227 24.737 1.00 0.00 H new ATOM 0 HD2 LYS A 47 16.843 -35.919 26.033 1.00 0.00 H new ATOM 0 HD3 LYS A 47 18.116 -35.263 27.043 1.00 0.00 H new ATOM 0 HE2 LYS A 47 19.207 -34.258 25.017 1.00 0.00 H new ATOM 0 HE3 LYS A 47 17.937 -34.916 24.005 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 17.468 -32.620 24.617 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 16.298 -33.651 25.288 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 17.529 -33.013 26.268 1.00 0.00 H new ATOM 584 N ASP A 48 18.075 -40.823 27.763 1.00 0.00 N ATOM 585 CA ASP A 48 17.796 -41.727 28.880 1.00 0.00 C ATOM 586 C ASP A 48 18.963 -42.670 29.185 1.00 0.00 C ATOM 587 O ASP A 48 19.108 -43.135 30.315 1.00 0.00 O ATOM 588 CB ASP A 48 16.547 -42.542 28.543 1.00 0.00 C ATOM 589 CG ASP A 48 16.189 -43.486 29.688 1.00 0.00 C ATOM 590 OD1 ASP A 48 15.897 -42.996 30.765 1.00 0.00 O ATOM 591 OD2 ASP A 48 16.199 -44.686 29.466 1.00 0.00 O ATOM 0 H ASP A 48 17.332 -40.782 27.065 1.00 0.00 H new ATOM 0 HA ASP A 48 17.641 -41.122 29.773 1.00 0.00 H new ATOM 0 HB2 ASP A 48 15.712 -41.870 28.345 1.00 0.00 H new ATOM 0 HB3 ASP A 48 16.717 -43.116 27.632 1.00 0.00 H new ATOM 596 N CYS A 49 19.767 -42.977 28.175 1.00 0.00 N ATOM 597 CA CYS A 49 20.892 -43.904 28.344 1.00 0.00 C ATOM 598 C CYS A 49 22.199 -43.184 28.665 1.00 0.00 C ATOM 599 O CYS A 49 22.381 -42.007 28.348 1.00 0.00 O ATOM 600 CB CYS A 49 20.992 -44.755 27.078 1.00 0.00 C ATOM 601 SG CYS A 49 22.634 -45.477 26.811 1.00 0.00 S ATOM 0 H CYS A 49 19.666 -42.602 27.232 1.00 0.00 H new ATOM 0 HA CYS A 49 20.710 -44.547 29.205 1.00 0.00 H new ATOM 0 HB2 CYS A 49 20.257 -45.558 27.132 1.00 0.00 H new ATOM 0 HB3 CYS A 49 20.731 -44.140 26.216 1.00 0.00 H new ATOM 0 HG CYS A 49 22.770 -46.533 27.557 1.00 0.00 H new ATOM 606 N THR A 50 23.088 -43.914 29.340 1.00 0.00 N ATOM 607 CA THR A 50 24.383 -43.379 29.769 1.00 0.00 C ATOM 608 C THR A 50 25.371 -43.271 28.610 1.00 0.00 C ATOM 609 O THR A 50 26.412 -43.927 28.610 1.00 0.00 O ATOM 610 CB THR A 50 24.982 -44.290 30.851 1.00 0.00 C ATOM 611 OG1 THR A 50 24.702 -45.649 30.526 1.00 0.00 O ATOM 612 CG2 THR A 50 24.372 -43.950 32.217 1.00 0.00 C ATOM 0 H THR A 50 22.933 -44.887 29.604 1.00 0.00 H new ATOM 0 HA THR A 50 24.210 -42.377 30.161 1.00 0.00 H new ATOM 0 HB THR A 50 26.060 -44.138 30.897 1.00 0.00 H new ATOM 0 HG1 THR A 50 25.084 -46.235 31.213 1.00 0.00 H new ATOM 0 HG21 THR A 50 24.802 -44.600 32.979 1.00 0.00 H new ATOM 0 HG22 THR A 50 24.588 -42.910 32.463 1.00 0.00 H new ATOM 0 HG23 THR A 50 23.293 -44.098 32.180 1.00 0.00 H new