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 -160:sc= -22.5! USER MOD Set 1.2: A 39 CYS SG : rot -115:sc= -7.25! USER MOD Set 1.3: A 41 LYS NZ :NH3+ 168:sc= 0.461 (180deg=0) USER MOD Set 1.4: A 44 HIS : no HE2:sc= -18.4! C(o=-54!,f=-59!) USER MOD Set 1.5: A 49 CYS SG : rot 49:sc= -6.27! USER MOD Set 1.6: A 50 THR OG1 : rot 60:sc= 0.48 USER MOD Set 2.1: A 15 CYS SG : rot -105:sc= -5.38! USER MOD Set 2.2: A 18 CYS SG : rot 164:sc= -13.4! USER MOD Set 2.3: A 23 HIS :FLIP no HE2:sc= -47.6! C(o=-73!,f=-67!) USER MOD Set 2.4: A 24 THR OG1 : rot 180:sc= -0.613 USER MOD Set 2.5: A 28 CYS SG : rot -140:sc= 0.0264 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= -9.57! C(o=-9.6!,f=-17!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -0.15 K(o=-0.15,f=-0.88) USER MOD Single : A 33 LYS NZ :NH3+ -167:sc= 0.0941 (180deg=0.0611) 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= -0.479 X(o=-0.48,f=-0.53) USER MOD Single : A 46 MET CE :methyl -134:sc= -5.32! (180deg=-7.34!) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 39 N VAL A 13 21.345 -30.268 9.197 1.00 0.00 N ATOM 40 CA VAL A 13 21.466 -31.221 10.296 1.00 0.00 C ATOM 41 C VAL A 13 21.394 -32.645 9.772 1.00 0.00 C ATOM 42 O VAL A 13 20.527 -32.970 8.963 1.00 0.00 O ATOM 43 CB VAL A 13 20.336 -31.023 11.313 1.00 0.00 C ATOM 44 CG1 VAL A 13 18.977 -30.944 10.595 1.00 0.00 C ATOM 45 CG2 VAL A 13 20.331 -32.207 12.299 1.00 0.00 C ATOM 0 HA VAL A 13 22.428 -31.049 10.778 1.00 0.00 H new ATOM 0 HB VAL A 13 20.500 -30.090 11.853 1.00 0.00 H new ATOM 0 HG11 VAL A 13 18.185 -30.803 11.330 1.00 0.00 H new ATOM 0 HG12 VAL A 13 18.981 -30.104 9.900 1.00 0.00 H new ATOM 0 HG13 VAL A 13 18.802 -31.869 10.045 1.00 0.00 H new ATOM 0 HG21 VAL A 13 19.529 -32.072 13.025 1.00 0.00 H new ATOM 0 HG22 VAL A 13 20.172 -33.136 11.751 1.00 0.00 H new ATOM 0 HG23 VAL A 13 21.288 -32.252 12.819 1.00 0.00 H new ATOM 55 N LYS A 14 22.289 -33.503 10.256 1.00 0.00 N ATOM 56 CA LYS A 14 22.277 -34.889 9.834 1.00 0.00 C ATOM 57 C LYS A 14 21.185 -35.620 10.607 1.00 0.00 C ATOM 58 O LYS A 14 20.965 -35.348 11.790 1.00 0.00 O ATOM 59 CB LYS A 14 23.629 -35.552 10.116 1.00 0.00 C ATOM 60 CG LYS A 14 24.706 -34.858 9.289 1.00 0.00 C ATOM 61 CD LYS A 14 26.072 -35.479 9.578 1.00 0.00 C ATOM 62 CE LYS A 14 27.140 -34.756 8.756 1.00 0.00 C ATOM 63 NZ LYS A 14 28.475 -35.357 9.034 1.00 0.00 N ATOM 0 H LYS A 14 23.017 -33.263 10.929 1.00 0.00 H new ATOM 0 HA LYS A 14 22.087 -34.937 8.762 1.00 0.00 H new ATOM 0 HB2 LYS A 14 23.867 -35.484 11.177 1.00 0.00 H new ATOM 0 HB3 LYS A 14 23.588 -36.612 9.866 1.00 0.00 H new ATOM 0 HG2 LYS A 14 24.474 -34.947 8.228 1.00 0.00 H new ATOM 0 HG3 LYS A 14 24.725 -33.793 9.522 1.00 0.00 H new ATOM 0 HD2 LYS A 14 26.301 -35.403 10.641 1.00 0.00 H new ATOM 0 HD3 LYS A 14 26.062 -36.540 9.329 1.00 0.00 H new ATOM 0 HE2 LYS A 14 26.909 -34.833 7.693 1.00 0.00 H new ATOM 0 HE3 LYS A 14 27.149 -33.695 9.005 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 29.201 -34.865 8.475 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 28.695 -35.262 10.046 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 28.463 -36.364 8.775 1.00 0.00 H new ATOM 77 N CYS A 15 20.511 -36.542 9.948 1.00 0.00 N ATOM 78 CA CYS A 15 19.452 -37.310 10.587 1.00 0.00 C ATOM 79 C CYS A 15 20.051 -38.573 11.217 1.00 0.00 C ATOM 80 O CYS A 15 20.782 -39.304 10.554 1.00 0.00 O ATOM 81 CB CYS A 15 18.432 -37.725 9.525 1.00 0.00 C ATOM 82 SG CYS A 15 18.058 -36.354 8.400 1.00 0.00 S ATOM 0 H CYS A 15 20.675 -36.780 8.970 1.00 0.00 H new ATOM 0 HA CYS A 15 18.971 -36.706 11.356 1.00 0.00 H new ATOM 0 HB2 CYS A 15 18.820 -38.570 8.956 1.00 0.00 H new ATOM 0 HB3 CYS A 15 17.515 -38.061 10.010 1.00 0.00 H new ATOM 0 HG CYS A 15 16.885 -35.869 8.681 1.00 0.00 H new ATOM 87 N PHE A 16 19.746 -38.843 12.480 1.00 0.00 N ATOM 88 CA PHE A 16 20.281 -40.046 13.121 1.00 0.00 C ATOM 89 C PHE A 16 19.758 -41.294 12.417 1.00 0.00 C ATOM 90 O PHE A 16 20.499 -42.248 12.172 1.00 0.00 O ATOM 91 CB PHE A 16 19.859 -40.107 14.587 1.00 0.00 C ATOM 92 CG PHE A 16 20.662 -39.129 15.402 1.00 0.00 C ATOM 93 CD1 PHE A 16 22.033 -39.334 15.574 1.00 0.00 C ATOM 94 CD2 PHE A 16 20.037 -38.020 15.985 1.00 0.00 C ATOM 95 CE1 PHE A 16 22.780 -38.435 16.337 1.00 0.00 C ATOM 96 CE2 PHE A 16 20.779 -37.124 16.746 1.00 0.00 C ATOM 97 CZ PHE A 16 22.154 -37.332 16.923 1.00 0.00 C ATOM 0 H PHE A 16 19.148 -38.265 13.071 1.00 0.00 H new ATOM 0 HA PHE A 16 21.368 -40.006 13.054 1.00 0.00 H new ATOM 0 HB2 PHE A 16 18.797 -39.880 14.677 1.00 0.00 H new ATOM 0 HB3 PHE A 16 20.003 -41.116 14.972 1.00 0.00 H new ATOM 0 HD1 PHE A 16 22.514 -40.186 15.118 1.00 0.00 H new ATOM 0 HD2 PHE A 16 18.978 -37.861 15.843 1.00 0.00 H new ATOM 0 HE1 PHE A 16 23.840 -38.592 16.474 1.00 0.00 H new ATOM 0 HE2 PHE A 16 20.298 -36.270 17.200 1.00 0.00 H new ATOM 0 HZ PHE A 16 22.732 -36.637 17.515 1.00 0.00 H new ATOM 107 N ASN A 17 18.467 -41.271 12.113 1.00 0.00 N ATOM 108 CA ASN A 17 17.791 -42.384 11.444 1.00 0.00 C ATOM 109 C ASN A 17 18.191 -42.506 9.983 1.00 0.00 C ATOM 110 O ASN A 17 17.993 -43.549 9.363 1.00 0.00 O ATOM 111 CB ASN A 17 16.264 -42.182 11.488 1.00 0.00 C ATOM 112 CG ASN A 17 15.690 -42.660 12.807 1.00 0.00 C ATOM 113 OD1 ASN A 17 16.375 -43.354 13.555 1.00 0.00 O ATOM 114 ND2 ASN A 17 14.460 -42.344 13.125 1.00 0.00 N ATOM 0 H ASN A 17 17.855 -40.482 12.322 1.00 0.00 H new ATOM 0 HA ASN A 17 18.088 -43.289 11.975 1.00 0.00 H new ATOM 0 HB2 ASN A 17 16.029 -41.127 11.346 1.00 0.00 H new ATOM 0 HB3 ASN A 17 15.798 -42.726 10.666 1.00 0.00 H new ATOM 0 HD21 ASN A 17 14.059 -42.675 14.003 1.00 0.00 H new ATOM 0 HD22 ASN A 17 13.902 -41.767 12.495 1.00 0.00 H new ATOM 121 N CYS A 18 18.659 -41.411 9.409 1.00 0.00 N ATOM 122 CA CYS A 18 18.969 -41.392 7.987 1.00 0.00 C ATOM 123 C CYS A 18 20.444 -41.066 7.698 1.00 0.00 C ATOM 124 O CYS A 18 21.067 -41.705 6.850 1.00 0.00 O ATOM 125 CB CYS A 18 18.026 -40.358 7.357 1.00 0.00 C ATOM 126 SG CYS A 18 16.777 -39.885 8.608 1.00 0.00 S ATOM 0 H CYS A 18 18.832 -40.532 9.897 1.00 0.00 H new ATOM 0 HA CYS A 18 18.820 -42.383 7.557 1.00 0.00 H new ATOM 0 HB2 CYS A 18 18.586 -39.482 7.030 1.00 0.00 H new ATOM 0 HB3 CYS A 18 17.541 -40.774 6.474 1.00 0.00 H new ATOM 0 HG CYS A 18 16.187 -38.787 8.239 1.00 0.00 H new ATOM 131 N GLY A 19 20.993 -40.077 8.392 1.00 0.00 N ATOM 132 CA GLY A 19 22.384 -39.679 8.193 1.00 0.00 C ATOM 133 C GLY A 19 22.480 -38.543 7.177 1.00 0.00 C ATOM 134 O GLY A 19 23.302 -37.639 7.325 1.00 0.00 O ATOM 0 H GLY A 19 20.497 -39.534 9.099 1.00 0.00 H new ATOM 0 HA2 GLY A 19 22.816 -39.362 9.142 1.00 0.00 H new ATOM 0 HA3 GLY A 19 22.966 -40.533 7.847 1.00 0.00 H new ATOM 138 N LYS A 20 21.627 -38.582 6.156 1.00 0.00 N ATOM 139 CA LYS A 20 21.632 -37.536 5.147 1.00 0.00 C ATOM 140 C LYS A 20 21.045 -36.269 5.751 1.00 0.00 C ATOM 141 O LYS A 20 20.020 -36.316 6.431 1.00 0.00 O ATOM 142 CB LYS A 20 20.819 -37.970 3.923 1.00 0.00 C ATOM 143 CG LYS A 20 20.905 -36.887 2.842 1.00 0.00 C ATOM 144 CD LYS A 20 20.175 -37.353 1.582 1.00 0.00 C ATOM 145 CE LYS A 20 20.280 -36.271 0.506 1.00 0.00 C ATOM 146 NZ LYS A 20 19.600 -36.735 -0.735 1.00 0.00 N ATOM 0 H LYS A 20 20.935 -39.317 6.010 1.00 0.00 H new ATOM 0 HA LYS A 20 22.655 -37.347 4.822 1.00 0.00 H new ATOM 0 HB2 LYS A 20 21.200 -38.915 3.537 1.00 0.00 H new ATOM 0 HB3 LYS A 20 19.779 -38.136 4.204 1.00 0.00 H new ATOM 0 HG2 LYS A 20 20.463 -35.960 3.207 1.00 0.00 H new ATOM 0 HG3 LYS A 20 21.949 -36.673 2.611 1.00 0.00 H new ATOM 0 HD2 LYS A 20 20.609 -38.285 1.220 1.00 0.00 H new ATOM 0 HD3 LYS A 20 19.128 -37.556 1.809 1.00 0.00 H new ATOM 0 HE2 LYS A 20 19.823 -35.347 0.859 1.00 0.00 H new ATOM 0 HE3 LYS A 20 21.327 -36.050 0.299 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 19.672 -35.999 -1.466 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 20.055 -37.606 -1.075 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 18.598 -36.924 -0.532 1.00 0.00 H new ATOM 160 N GLU A 21 21.712 -35.144 5.533 1.00 0.00 N ATOM 161 CA GLU A 21 21.244 -33.891 6.109 1.00 0.00 C ATOM 162 C GLU A 21 19.858 -33.532 5.580 1.00 0.00 C ATOM 163 O GLU A 21 19.205 -34.338 4.913 1.00 0.00 O ATOM 164 CB GLU A 21 22.220 -32.728 5.847 1.00 0.00 C ATOM 165 CG GLU A 21 23.676 -33.217 5.801 1.00 0.00 C ATOM 166 CD GLU A 21 24.629 -32.067 6.127 1.00 0.00 C ATOM 167 OE1 GLU A 21 24.149 -30.986 6.430 1.00 0.00 O ATOM 168 OE2 GLU A 21 25.829 -32.283 6.064 1.00 0.00 O ATOM 0 H GLU A 21 22.562 -35.072 4.973 1.00 0.00 H new ATOM 0 HA GLU A 21 21.189 -34.044 7.187 1.00 0.00 H new ATOM 0 HB2 GLU A 21 21.967 -32.244 4.903 1.00 0.00 H new ATOM 0 HB3 GLU A 21 22.111 -31.977 6.629 1.00 0.00 H new ATOM 0 HG2 GLU A 21 23.817 -34.029 6.514 1.00 0.00 H new ATOM 0 HG3 GLU A 21 23.902 -33.617 4.813 1.00 0.00 H new ATOM 175 N GLY A 22 19.403 -32.323 5.907 1.00 0.00 N ATOM 176 CA GLY A 22 18.084 -31.859 5.497 1.00 0.00 C ATOM 177 C GLY A 22 17.156 -31.778 6.705 1.00 0.00 C ATOM 178 O GLY A 22 16.268 -30.929 6.764 1.00 0.00 O ATOM 0 H GLY A 22 19.933 -31.647 6.457 1.00 0.00 H new ATOM 0 HA2 GLY A 22 18.165 -30.880 5.025 1.00 0.00 H new ATOM 0 HA3 GLY A 22 17.667 -32.538 4.753 1.00 0.00 H new ATOM 182 N HIS A 23 17.377 -32.659 7.676 1.00 0.00 N ATOM 183 CA HIS A 23 16.560 -32.663 8.881 1.00 0.00 C ATOM 184 C HIS A 23 17.203 -33.528 9.958 1.00 0.00 C ATOM 185 O HIS A 23 18.319 -34.018 9.804 1.00 0.00 O ATOM 186 CB HIS A 23 15.137 -33.185 8.563 1.00 0.00 C ATOM 187 CG HIS A 23 14.904 -34.534 9.190 1.00 0.00 C ATOM 188 ND1 HIS A 23 15.139 -35.778 8.727 1.00 0.00 N flip ATOM 189 CD2 HIS A 23 14.380 -34.704 10.459 1.00 0.00 C flip ATOM 190 CE1 HIS A 23 14.792 -36.737 9.666 1.00 0.00 C flip ATOM 191 NE2 HIS A 23 14.336 -36.023 10.698 1.00 0.00 N flip ATOM 0 H HIS A 23 18.107 -33.371 7.652 1.00 0.00 H new ATOM 0 HA HIS A 23 16.487 -31.640 9.251 1.00 0.00 H new ATOM 0 HB2 HIS A 23 14.395 -32.476 8.931 1.00 0.00 H new ATOM 0 HB3 HIS A 23 15.004 -33.254 7.483 1.00 0.00 H new ATOM 0 HD1 HIS A 23 15.522 -35.987 7.805 1.00 0.00 H new ATOM 0 HD2 HIS A 23 14.065 -33.920 11.132 1.00 0.00 H new ATOM 0 HE1 HIS A 23 14.872 -37.811 9.582 1.00 0.00 H new ATOM 199 N THR A 24 16.458 -33.725 11.030 1.00 0.00 N ATOM 200 CA THR A 24 16.896 -34.558 12.143 1.00 0.00 C ATOM 201 C THR A 24 16.528 -36.012 11.837 1.00 0.00 C ATOM 202 O THR A 24 16.698 -36.443 10.707 1.00 0.00 O ATOM 203 CB THR A 24 16.219 -34.073 13.428 1.00 0.00 C ATOM 204 OG1 THR A 24 14.859 -33.756 13.160 1.00 0.00 O ATOM 205 CG2 THR A 24 16.944 -32.844 13.947 1.00 0.00 C ATOM 0 H THR A 24 15.533 -33.314 11.157 1.00 0.00 H new ATOM 0 HA THR A 24 17.975 -34.490 12.280 1.00 0.00 H new ATOM 0 HB THR A 24 16.259 -34.859 14.182 1.00 0.00 H new ATOM 0 HG1 THR A 24 14.427 -33.447 13.984 1.00 0.00 H new ATOM 0 HG21 THR A 24 16.463 -32.497 14.862 1.00 0.00 H new ATOM 0 HG22 THR A 24 17.984 -33.096 14.156 1.00 0.00 H new ATOM 0 HG23 THR A 24 16.906 -32.055 13.196 1.00 0.00 H new ATOM 213 N ALA A 25 16.040 -36.767 12.823 1.00 0.00 N ATOM 214 CA ALA A 25 15.669 -38.176 12.597 1.00 0.00 C ATOM 215 C ALA A 25 14.158 -38.407 12.400 1.00 0.00 C ATOM 216 O ALA A 25 13.763 -39.202 11.547 1.00 0.00 O ATOM 217 CB ALA A 25 16.131 -39.025 13.784 1.00 0.00 C ATOM 0 H ALA A 25 15.892 -36.437 13.777 1.00 0.00 H new ATOM 0 HA ALA A 25 16.163 -38.467 11.670 1.00 0.00 H new ATOM 0 HB1 ALA A 25 15.856 -40.066 13.616 1.00 0.00 H new ATOM 0 HB2 ALA A 25 17.213 -38.948 13.887 1.00 0.00 H new ATOM 0 HB3 ALA A 25 15.653 -38.667 14.696 1.00 0.00 H new ATOM 223 N ARG A 26 13.317 -37.760 13.209 1.00 0.00 N ATOM 224 CA ARG A 26 11.863 -37.971 13.111 1.00 0.00 C ATOM 225 C ARG A 26 11.267 -37.496 11.774 1.00 0.00 C ATOM 226 O ARG A 26 10.437 -38.188 11.186 1.00 0.00 O ATOM 227 CB ARG A 26 11.144 -37.282 14.278 1.00 0.00 C ATOM 228 CG ARG A 26 11.198 -35.760 14.122 1.00 0.00 C ATOM 229 CD ARG A 26 10.551 -35.111 15.344 1.00 0.00 C ATOM 230 NE ARG A 26 10.511 -33.659 15.194 1.00 0.00 N ATOM 231 CZ ARG A 26 9.850 -32.905 16.066 1.00 0.00 C ATOM 232 NH1 ARG A 26 9.235 -33.465 17.070 1.00 0.00 N ATOM 233 NH2 ARG A 26 9.814 -31.609 15.918 1.00 0.00 N ATOM 0 H ARG A 26 13.606 -37.097 13.928 1.00 0.00 H new ATOM 0 HA ARG A 26 11.706 -39.048 13.161 1.00 0.00 H new ATOM 0 HB2 ARG A 26 10.106 -37.612 14.318 1.00 0.00 H new ATOM 0 HB3 ARG A 26 11.608 -37.573 15.221 1.00 0.00 H new ATOM 0 HG2 ARG A 26 12.232 -35.428 14.023 1.00 0.00 H new ATOM 0 HG3 ARG A 26 10.677 -35.456 13.214 1.00 0.00 H new ATOM 0 HD2 ARG A 26 9.540 -35.497 15.475 1.00 0.00 H new ATOM 0 HD3 ARG A 26 11.111 -35.374 16.241 1.00 0.00 H new ATOM 0 HE ARG A 26 10.996 -33.219 14.412 1.00 0.00 H new ATOM 0 HH11 ARG A 26 9.262 -34.478 17.184 1.00 0.00 H new ATOM 0 HH12 ARG A 26 8.727 -32.890 17.742 1.00 0.00 H new ATOM 0 HH21 ARG A 26 10.294 -31.172 15.131 1.00 0.00 H new ATOM 0 HH22 ARG A 26 9.306 -31.033 16.589 1.00 0.00 H new ATOM 247 N ASN A 27 11.671 -36.316 11.310 1.00 0.00 N ATOM 248 CA ASN A 27 11.143 -35.756 10.053 1.00 0.00 C ATOM 249 C ASN A 27 11.419 -36.668 8.857 1.00 0.00 C ATOM 250 O ASN A 27 10.814 -36.505 7.796 1.00 0.00 O ATOM 251 CB ASN A 27 11.794 -34.390 9.766 1.00 0.00 C ATOM 252 CG ASN A 27 10.783 -33.444 9.121 1.00 0.00 C ATOM 253 OD1 ASN A 27 9.627 -33.399 9.535 1.00 0.00 O ATOM 254 ND2 ASN A 27 11.152 -32.675 8.130 1.00 0.00 N ATOM 0 H ASN A 27 12.359 -35.726 11.778 1.00 0.00 H new ATOM 0 HA ASN A 27 10.065 -35.656 10.183 1.00 0.00 H new ATOM 0 HB2 ASN A 27 12.168 -33.956 10.693 1.00 0.00 H new ATOM 0 HB3 ASN A 27 12.652 -34.520 9.107 1.00 0.00 H new ATOM 0 HD21 ASN A 27 10.480 -32.038 7.701 1.00 0.00 H new ATOM 0 HD22 ASN A 27 12.111 -32.712 7.786 1.00 0.00 H new ATOM 261 N CYS A 28 12.351 -37.596 9.012 1.00 0.00 N ATOM 262 CA CYS A 28 12.713 -38.480 7.918 1.00 0.00 C ATOM 263 C CYS A 28 11.955 -39.811 7.983 1.00 0.00 C ATOM 264 O CYS A 28 11.924 -40.465 9.025 1.00 0.00 O ATOM 265 CB CYS A 28 14.222 -38.725 7.963 1.00 0.00 C ATOM 266 SG CYS A 28 15.004 -37.879 6.547 1.00 0.00 S ATOM 0 H CYS A 28 12.866 -37.755 9.878 1.00 0.00 H new ATOM 0 HA CYS A 28 12.436 -38.002 6.978 1.00 0.00 H new ATOM 0 HB2 CYS A 28 14.636 -38.352 8.900 1.00 0.00 H new ATOM 0 HB3 CYS A 28 14.431 -39.794 7.925 1.00 0.00 H new ATOM 0 HG CYS A 28 15.940 -38.634 6.053 1.00 0.00 H new ATOM 271 N ARG A 29 11.363 -40.211 6.854 1.00 0.00 N ATOM 272 CA ARG A 29 10.628 -41.473 6.781 1.00 0.00 C ATOM 273 C ARG A 29 11.584 -42.647 6.940 1.00 0.00 C ATOM 274 O ARG A 29 11.236 -43.668 7.530 1.00 0.00 O ATOM 275 CB ARG A 29 9.903 -41.589 5.439 1.00 0.00 C ATOM 276 CG ARG A 29 8.767 -40.576 5.400 1.00 0.00 C ATOM 277 CD ARG A 29 8.013 -40.691 4.075 1.00 0.00 C ATOM 278 NE ARG A 29 6.940 -39.707 4.033 1.00 0.00 N ATOM 279 CZ ARG A 29 5.737 -39.976 4.527 1.00 0.00 C ATOM 280 NH1 ARG A 29 5.490 -41.147 5.052 1.00 0.00 N ATOM 281 NH2 ARG A 29 4.802 -39.067 4.489 1.00 0.00 N ATOM 0 H ARG A 29 11.379 -39.681 5.983 1.00 0.00 H new ATOM 0 HA ARG A 29 9.895 -41.491 7.588 1.00 0.00 H new ATOM 0 HB2 ARG A 29 10.598 -41.407 4.619 1.00 0.00 H new ATOM 0 HB3 ARG A 29 9.512 -42.598 5.308 1.00 0.00 H new ATOM 0 HG2 ARG A 29 8.085 -40.749 6.233 1.00 0.00 H new ATOM 0 HG3 ARG A 29 9.163 -39.567 5.517 1.00 0.00 H new ATOM 0 HD2 ARG A 29 8.697 -40.533 3.241 1.00 0.00 H new ATOM 0 HD3 ARG A 29 7.603 -41.695 3.965 1.00 0.00 H new ATOM 0 HE ARG A 29 7.116 -38.793 3.616 1.00 0.00 H new ATOM 0 HH11 ARG A 29 6.222 -41.857 5.083 1.00 0.00 H new ATOM 0 HH12 ARG A 29 4.565 -41.351 5.431 1.00 0.00 H new ATOM 0 HH21 ARG A 29 4.996 -38.153 4.081 1.00 0.00 H new ATOM 0 HH22 ARG A 29 3.877 -39.271 4.868 1.00 0.00 H new ATOM 295 N ALA A 30 12.786 -42.485 6.384 1.00 0.00 N ATOM 296 CA ALA A 30 13.818 -43.524 6.436 1.00 0.00 C ATOM 297 C ALA A 30 13.682 -44.390 7.688 1.00 0.00 C ATOM 298 O ALA A 30 12.996 -44.031 8.644 1.00 0.00 O ATOM 299 CB ALA A 30 15.214 -42.884 6.409 1.00 0.00 C ATOM 0 H ALA A 30 13.070 -41.639 5.890 1.00 0.00 H new ATOM 0 HA ALA A 30 13.686 -44.162 5.562 1.00 0.00 H new ATOM 0 HB1 ALA A 30 15.973 -43.665 6.448 1.00 0.00 H new ATOM 0 HB2 ALA A 30 15.333 -42.308 5.491 1.00 0.00 H new ATOM 0 HB3 ALA A 30 15.328 -42.224 7.269 1.00 0.00 H new ATOM 305 N PRO A 31 14.337 -45.514 7.690 1.00 0.00 N ATOM 306 CA PRO A 31 14.302 -46.467 8.835 1.00 0.00 C ATOM 307 C PRO A 31 15.044 -45.905 10.039 1.00 0.00 C ATOM 308 O PRO A 31 15.885 -45.018 9.893 1.00 0.00 O ATOM 309 CB PRO A 31 14.974 -47.724 8.277 1.00 0.00 C ATOM 310 CG PRO A 31 15.875 -47.232 7.192 1.00 0.00 C ATOM 311 CD PRO A 31 15.201 -45.992 6.602 1.00 0.00 C ATOM 0 HA PRO A 31 13.294 -46.666 9.198 1.00 0.00 H new ATOM 0 HB2 PRO A 31 15.537 -48.247 9.050 1.00 0.00 H new ATOM 0 HB3 PRO A 31 14.236 -48.427 7.889 1.00 0.00 H new ATOM 0 HG2 PRO A 31 16.861 -46.988 7.587 1.00 0.00 H new ATOM 0 HG3 PRO A 31 16.018 -47.997 6.429 1.00 0.00 H new ATOM 0 HD2 PRO A 31 15.933 -45.238 6.312 1.00 0.00 H new ATOM 0 HD3 PRO A 31 14.624 -46.236 5.710 1.00 0.00 H new ATOM 319 N ARG A 32 14.722 -46.400 11.234 1.00 0.00 N ATOM 320 CA ARG A 32 15.376 -45.891 12.435 1.00 0.00 C ATOM 321 C ARG A 32 16.283 -46.939 13.062 1.00 0.00 C ATOM 322 O ARG A 32 16.188 -48.129 12.768 1.00 0.00 O ATOM 323 CB ARG A 32 14.339 -45.414 13.464 1.00 0.00 C ATOM 324 CG ARG A 32 13.613 -46.603 14.098 1.00 0.00 C ATOM 325 CD ARG A 32 12.530 -46.081 15.045 1.00 0.00 C ATOM 326 NE ARG A 32 11.864 -47.193 15.710 1.00 0.00 N ATOM 327 CZ ARG A 32 12.344 -47.712 16.836 1.00 0.00 C ATOM 328 NH1 ARG A 32 13.434 -47.230 17.370 1.00 0.00 N ATOM 329 NH2 ARG A 32 11.725 -48.705 17.407 1.00 0.00 N ATOM 0 H ARG A 32 14.031 -47.133 11.393 1.00 0.00 H new ATOM 0 HA ARG A 32 15.990 -45.043 12.133 1.00 0.00 H new ATOM 0 HB2 ARG A 32 14.833 -44.829 14.240 1.00 0.00 H new ATOM 0 HB3 ARG A 32 13.616 -44.757 12.980 1.00 0.00 H new ATOM 0 HG2 ARG A 32 13.167 -47.227 13.324 1.00 0.00 H new ATOM 0 HG3 ARG A 32 14.320 -47.228 14.643 1.00 0.00 H new ATOM 0 HD2 ARG A 32 12.974 -45.418 15.787 1.00 0.00 H new ATOM 0 HD3 ARG A 32 11.802 -45.493 14.487 1.00 0.00 H new ATOM 0 HE ARG A 32 11.013 -47.581 15.304 1.00 0.00 H new ATOM 0 HH11 ARG A 32 13.920 -46.453 16.923 1.00 0.00 H new ATOM 0 HH12 ARG A 32 13.799 -47.631 18.234 1.00 0.00 H new ATOM 0 HH21 ARG A 32 10.874 -49.083 16.990 1.00 0.00 H new ATOM 0 HH22 ARG A 32 12.091 -49.105 18.271 1.00 0.00 H new ATOM 343 N LYS A 33 17.168 -46.465 13.928 1.00 0.00 N ATOM 344 CA LYS A 33 18.115 -47.328 14.612 1.00 0.00 C ATOM 345 C LYS A 33 17.408 -48.080 15.734 1.00 0.00 C ATOM 346 O LYS A 33 16.662 -47.484 16.513 1.00 0.00 O ATOM 347 CB LYS A 33 19.239 -46.467 15.199 1.00 0.00 C ATOM 348 CG LYS A 33 20.357 -47.345 15.760 1.00 0.00 C ATOM 349 CD LYS A 33 21.478 -46.443 16.272 1.00 0.00 C ATOM 350 CE LYS A 33 22.617 -47.291 16.837 1.00 0.00 C ATOM 351 NZ LYS A 33 23.704 -46.391 17.317 1.00 0.00 N ATOM 0 H LYS A 33 17.248 -45.478 14.174 1.00 0.00 H new ATOM 0 HA LYS A 33 18.531 -48.048 13.908 1.00 0.00 H new ATOM 0 HB2 LYS A 33 19.639 -45.808 14.428 1.00 0.00 H new ATOM 0 HB3 LYS A 33 18.841 -45.829 15.988 1.00 0.00 H new ATOM 0 HG2 LYS A 33 19.977 -47.971 16.568 1.00 0.00 H new ATOM 0 HG3 LYS A 33 20.734 -48.015 14.988 1.00 0.00 H new ATOM 0 HD2 LYS A 33 21.849 -45.815 15.462 1.00 0.00 H new ATOM 0 HD3 LYS A 33 21.094 -45.775 17.043 1.00 0.00 H new ATOM 0 HE2 LYS A 33 22.253 -47.911 17.656 1.00 0.00 H new ATOM 0 HE3 LYS A 33 22.999 -47.966 16.071 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 24.563 -46.949 17.496 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 23.904 -45.671 16.593 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 23.405 -45.924 18.197 1.00 0.00 H new ATOM 365 N LYS A 34 17.641 -49.382 15.818 1.00 0.00 N ATOM 366 CA LYS A 34 17.010 -50.185 16.859 1.00 0.00 C ATOM 367 C LYS A 34 17.402 -49.662 18.236 1.00 0.00 C ATOM 368 O LYS A 34 16.560 -49.532 19.124 1.00 0.00 O ATOM 369 CB LYS A 34 17.453 -51.641 16.725 1.00 0.00 C ATOM 370 CG LYS A 34 16.718 -52.512 17.744 1.00 0.00 C ATOM 371 CD LYS A 34 17.180 -53.965 17.587 1.00 0.00 C ATOM 372 CE LYS A 34 16.436 -54.858 18.582 1.00 0.00 C ATOM 373 NZ LYS A 34 16.896 -56.269 18.422 1.00 0.00 N ATOM 0 H LYS A 34 18.253 -49.900 15.188 1.00 0.00 H new ATOM 0 HA LYS A 34 15.928 -50.120 16.747 1.00 0.00 H new ATOM 0 HB2 LYS A 34 17.250 -51.999 15.716 1.00 0.00 H new ATOM 0 HB3 LYS A 34 18.529 -51.717 16.880 1.00 0.00 H new ATOM 0 HG2 LYS A 34 16.921 -52.160 18.755 1.00 0.00 H new ATOM 0 HG3 LYS A 34 15.641 -52.441 17.592 1.00 0.00 H new ATOM 0 HD2 LYS A 34 16.994 -54.307 16.569 1.00 0.00 H new ATOM 0 HD3 LYS A 34 18.255 -54.034 17.756 1.00 0.00 H new ATOM 0 HE2 LYS A 34 16.620 -54.517 19.601 1.00 0.00 H new ATOM 0 HE3 LYS A 34 15.361 -54.793 18.413 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 16.391 -56.877 19.098 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 16.699 -56.590 17.453 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 17.918 -56.324 18.604 1.00 0.00 H new ATOM 387 N GLY A 35 18.690 -49.377 18.408 1.00 0.00 N ATOM 388 CA GLY A 35 19.192 -48.880 19.685 1.00 0.00 C ATOM 389 C GLY A 35 19.334 -47.357 19.699 1.00 0.00 C ATOM 390 O GLY A 35 19.098 -46.689 18.694 1.00 0.00 O ATOM 0 H GLY A 35 19.401 -49.481 17.684 1.00 0.00 H new ATOM 0 HA2 GLY A 35 18.516 -49.187 20.483 1.00 0.00 H new ATOM 0 HA3 GLY A 35 20.160 -49.335 19.894 1.00 0.00 H new ATOM 394 N CYS A 36 19.708 -46.819 20.863 1.00 0.00 N ATOM 395 CA CYS A 36 19.866 -45.378 21.029 1.00 0.00 C ATOM 396 C CYS A 36 20.917 -44.828 20.061 1.00 0.00 C ATOM 397 O CYS A 36 21.940 -45.463 19.819 1.00 0.00 O ATOM 398 CB CYS A 36 20.249 -45.035 22.481 1.00 0.00 C ATOM 399 SG CYS A 36 21.423 -46.252 23.162 1.00 0.00 S ATOM 0 H CYS A 36 19.906 -47.363 21.703 1.00 0.00 H new ATOM 0 HA CYS A 36 18.909 -44.908 20.801 1.00 0.00 H new ATOM 0 HB2 CYS A 36 20.692 -44.040 22.517 1.00 0.00 H new ATOM 0 HB3 CYS A 36 19.352 -45.007 23.099 1.00 0.00 H new ATOM 0 HG CYS A 36 21.400 -46.197 24.461 1.00 0.00 H new ATOM 404 N TRP A 37 20.649 -43.649 19.502 1.00 0.00 N ATOM 405 CA TRP A 37 21.571 -43.031 18.552 1.00 0.00 C ATOM 406 C TRP A 37 22.859 -42.576 19.248 1.00 0.00 C ATOM 407 O TRP A 37 23.952 -43.021 18.895 1.00 0.00 O ATOM 408 CB TRP A 37 20.890 -41.831 17.867 1.00 0.00 C ATOM 409 CG TRP A 37 19.715 -42.302 17.058 1.00 0.00 C ATOM 410 CD1 TRP A 37 19.746 -43.318 16.161 1.00 0.00 C ATOM 411 CD2 TRP A 37 18.342 -41.787 17.035 1.00 0.00 C ATOM 412 NE1 TRP A 37 18.493 -43.452 15.599 1.00 0.00 N ATOM 413 CE2 TRP A 37 17.597 -42.542 16.108 1.00 0.00 C ATOM 414 CE3 TRP A 37 17.672 -40.754 17.719 1.00 0.00 C ATOM 415 CZ2 TRP A 37 16.250 -42.286 15.871 1.00 0.00 C ATOM 416 CZ3 TRP A 37 16.309 -40.493 17.470 1.00 0.00 C ATOM 417 CH2 TRP A 37 15.605 -41.261 16.552 1.00 0.00 C ATOM 0 H TRP A 37 19.806 -43.106 19.689 1.00 0.00 H new ATOM 0 HA TRP A 37 21.836 -43.775 17.801 1.00 0.00 H new ATOM 0 HB2 TRP A 37 20.561 -41.112 18.617 1.00 0.00 H new ATOM 0 HB3 TRP A 37 21.603 -41.316 17.223 1.00 0.00 H new ATOM 0 HD1 TRP A 37 20.609 -43.923 15.925 1.00 0.00 H new ATOM 0 HE1 TRP A 37 18.259 -44.145 14.889 1.00 0.00 H new ATOM 0 HE3 TRP A 37 18.208 -40.156 18.441 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 15.705 -42.885 15.157 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 15.810 -39.692 17.996 1.00 0.00 H new ATOM 0 HH2 TRP A 37 14.560 -41.062 16.368 1.00 0.00 H new ATOM 428 N LYS A 38 22.723 -41.692 20.236 1.00 0.00 N ATOM 429 CA LYS A 38 23.878 -41.182 20.976 1.00 0.00 C ATOM 430 C LYS A 38 24.558 -42.260 21.816 1.00 0.00 C ATOM 431 O LYS A 38 25.779 -42.271 21.961 1.00 0.00 O ATOM 432 CB LYS A 38 23.423 -40.072 21.918 1.00 0.00 C ATOM 433 CG LYS A 38 23.008 -38.847 21.110 1.00 0.00 C ATOM 434 CD LYS A 38 22.536 -37.742 22.062 1.00 0.00 C ATOM 435 CE LYS A 38 22.143 -36.508 21.254 1.00 0.00 C ATOM 436 NZ LYS A 38 21.570 -35.470 22.162 1.00 0.00 N ATOM 0 H LYS A 38 21.826 -41.314 20.542 1.00 0.00 H new ATOM 0 HA LYS A 38 24.593 -40.818 20.238 1.00 0.00 H new ATOM 0 HB2 LYS A 38 22.587 -40.418 22.526 1.00 0.00 H new ATOM 0 HB3 LYS A 38 24.229 -39.811 22.604 1.00 0.00 H new ATOM 0 HG2 LYS A 38 23.847 -38.492 20.511 1.00 0.00 H new ATOM 0 HG3 LYS A 38 22.209 -39.109 20.416 1.00 0.00 H new ATOM 0 HD2 LYS A 38 21.687 -38.091 22.649 1.00 0.00 H new ATOM 0 HD3 LYS A 38 23.329 -37.491 22.767 1.00 0.00 H new ATOM 0 HE2 LYS A 38 23.015 -36.109 20.735 1.00 0.00 H new ATOM 0 HE3 LYS A 38 21.414 -36.779 20.491 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 21.304 -34.632 21.607 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 20.728 -35.852 22.638 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 22.279 -35.203 22.875 1.00 0.00 H new ATOM 450 N CYS A 39 23.749 -43.107 22.434 1.00 0.00 N ATOM 451 CA CYS A 39 24.275 -44.132 23.349 1.00 0.00 C ATOM 452 C CYS A 39 24.439 -45.534 22.726 1.00 0.00 C ATOM 453 O CYS A 39 25.317 -46.288 23.145 1.00 0.00 O ATOM 454 CB CYS A 39 23.373 -44.208 24.595 1.00 0.00 C ATOM 455 SG CYS A 39 21.905 -43.149 24.381 1.00 0.00 S ATOM 0 H CYS A 39 22.735 -43.113 22.326 1.00 0.00 H new ATOM 0 HA CYS A 39 25.285 -43.817 23.610 1.00 0.00 H new ATOM 0 HB2 CYS A 39 23.064 -45.239 24.766 1.00 0.00 H new ATOM 0 HB3 CYS A 39 23.932 -43.893 25.476 1.00 0.00 H new ATOM 0 HG CYS A 39 21.941 -42.177 25.244 1.00 0.00 H new ATOM 460 N GLY A 40 23.615 -45.892 21.745 1.00 0.00 N ATOM 461 CA GLY A 40 23.722 -47.220 21.112 1.00 0.00 C ATOM 462 C GLY A 40 22.756 -48.252 21.725 1.00 0.00 C ATOM 463 O GLY A 40 22.006 -48.907 21.005 1.00 0.00 O ATOM 0 H GLY A 40 22.875 -45.299 21.370 1.00 0.00 H new ATOM 0 HA2 GLY A 40 23.518 -47.127 20.045 1.00 0.00 H new ATOM 0 HA3 GLY A 40 24.745 -47.583 21.210 1.00 0.00 H new ATOM 467 N LYS A 41 22.790 -48.397 23.054 1.00 0.00 N ATOM 468 CA LYS A 41 21.917 -49.363 23.768 1.00 0.00 C ATOM 469 C LYS A 41 20.475 -49.350 23.222 1.00 0.00 C ATOM 470 O LYS A 41 20.156 -48.568 22.335 1.00 0.00 O ATOM 471 CB LYS A 41 21.907 -49.048 25.272 1.00 0.00 C ATOM 472 CG LYS A 41 23.281 -49.362 25.860 1.00 0.00 C ATOM 473 CD LYS A 41 23.288 -49.078 27.361 1.00 0.00 C ATOM 474 CE LYS A 41 24.679 -49.371 27.919 1.00 0.00 C ATOM 475 NZ LYS A 41 24.716 -49.038 29.369 1.00 0.00 N ATOM 0 H LYS A 41 23.408 -47.863 23.665 1.00 0.00 H new ATOM 0 HA LYS A 41 22.325 -50.360 23.602 1.00 0.00 H new ATOM 0 HB2 LYS A 41 21.660 -47.999 25.434 1.00 0.00 H new ATOM 0 HB3 LYS A 41 21.140 -49.638 25.774 1.00 0.00 H new ATOM 0 HG2 LYS A 41 23.532 -50.407 25.679 1.00 0.00 H new ATOM 0 HG3 LYS A 41 24.043 -48.760 25.365 1.00 0.00 H new ATOM 0 HD2 LYS A 41 23.019 -48.038 27.548 1.00 0.00 H new ATOM 0 HD3 LYS A 41 22.544 -49.695 27.864 1.00 0.00 H new ATOM 0 HE2 LYS A 41 24.927 -50.422 27.771 1.00 0.00 H new ATOM 0 HE3 LYS A 41 25.427 -48.788 27.382 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 25.585 -49.422 29.791 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 24.700 -48.005 29.488 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 23.888 -49.454 29.842 1.00 0.00 H new ATOM 489 N GLU A 42 19.616 -50.251 23.739 1.00 0.00 N ATOM 490 CA GLU A 42 18.222 -50.351 23.264 1.00 0.00 C ATOM 491 C GLU A 42 17.195 -50.200 24.396 1.00 0.00 C ATOM 492 O GLU A 42 17.536 -50.274 25.576 1.00 0.00 O ATOM 493 CB GLU A 42 18.002 -51.730 22.639 1.00 0.00 C ATOM 494 CG GLU A 42 18.903 -51.913 21.419 1.00 0.00 C ATOM 495 CD GLU A 42 18.746 -53.326 20.873 1.00 0.00 C ATOM 496 OE1 GLU A 42 17.968 -54.074 21.441 1.00 0.00 O ATOM 497 OE2 GLU A 42 19.406 -53.641 19.899 1.00 0.00 O ATOM 0 H GLU A 42 19.859 -50.912 24.477 1.00 0.00 H new ATOM 0 HA GLU A 42 18.077 -49.542 22.548 1.00 0.00 H new ATOM 0 HB2 GLU A 42 18.212 -52.507 23.374 1.00 0.00 H new ATOM 0 HB3 GLU A 42 16.958 -51.842 22.347 1.00 0.00 H new ATOM 0 HG2 GLU A 42 18.643 -51.185 20.651 1.00 0.00 H new ATOM 0 HG3 GLU A 42 19.943 -51.732 21.692 1.00 0.00 H new ATOM 504 N GLY A 43 15.919 -50.038 24.007 1.00 0.00 N ATOM 505 CA GLY A 43 14.819 -49.935 24.969 1.00 0.00 C ATOM 506 C GLY A 43 14.571 -48.510 25.479 1.00 0.00 C ATOM 507 O GLY A 43 14.007 -48.340 26.559 1.00 0.00 O ATOM 0 H GLY A 43 15.628 -49.976 23.031 1.00 0.00 H new ATOM 0 HA2 GLY A 43 13.906 -50.308 24.504 1.00 0.00 H new ATOM 0 HA3 GLY A 43 15.031 -50.583 25.819 1.00 0.00 H new ATOM 511 N HIS A 44 14.982 -47.488 24.732 1.00 0.00 N ATOM 512 CA HIS A 44 14.762 -46.113 25.200 1.00 0.00 C ATOM 513 C HIS A 44 15.161 -45.075 24.136 1.00 0.00 C ATOM 514 O HIS A 44 15.468 -45.431 22.998 1.00 0.00 O ATOM 515 CB HIS A 44 15.602 -45.900 26.453 1.00 0.00 C ATOM 516 CG HIS A 44 17.031 -45.966 26.034 1.00 0.00 C ATOM 517 ND1 HIS A 44 17.616 -47.151 25.624 1.00 0.00 N ATOM 518 CD2 HIS A 44 17.980 -44.999 25.870 1.00 0.00 C ATOM 519 CE1 HIS A 44 18.865 -46.862 25.227 1.00 0.00 C ATOM 520 NE2 HIS A 44 19.129 -45.562 25.357 1.00 0.00 N ATOM 0 H HIS A 44 15.453 -47.573 23.831 1.00 0.00 H new ATOM 0 HA HIS A 44 13.700 -45.978 25.407 1.00 0.00 H new ATOM 0 HB2 HIS A 44 15.378 -44.936 26.909 1.00 0.00 H new ATOM 0 HB3 HIS A 44 15.383 -46.664 27.199 1.00 0.00 H new ATOM 0 HD1 HIS A 44 17.179 -48.073 25.624 1.00 0.00 H new ATOM 0 HD2 HIS A 44 17.851 -43.953 26.106 1.00 0.00 H new ATOM 0 HE1 HIS A 44 19.567 -47.591 24.850 1.00 0.00 H new ATOM 528 N GLN A 45 15.168 -43.792 24.527 1.00 0.00 N ATOM 529 CA GLN A 45 15.546 -42.708 23.611 1.00 0.00 C ATOM 530 C GLN A 45 17.071 -42.515 23.638 1.00 0.00 C ATOM 531 O GLN A 45 17.801 -43.424 24.014 1.00 0.00 O ATOM 532 CB GLN A 45 14.845 -41.397 24.010 1.00 0.00 C ATOM 533 CG GLN A 45 13.391 -41.670 24.420 1.00 0.00 C ATOM 534 CD GLN A 45 12.731 -42.631 23.434 1.00 0.00 C ATOM 535 OE1 GLN A 45 12.705 -42.369 22.232 1.00 0.00 O ATOM 536 NE2 GLN A 45 12.193 -43.737 23.874 1.00 0.00 N ATOM 0 H GLN A 45 14.918 -43.482 25.466 1.00 0.00 H new ATOM 0 HA GLN A 45 15.233 -42.976 22.602 1.00 0.00 H new ATOM 0 HB2 GLN A 45 15.380 -40.928 24.836 1.00 0.00 H new ATOM 0 HB3 GLN A 45 14.869 -40.696 23.176 1.00 0.00 H new ATOM 0 HG2 GLN A 45 13.363 -42.093 25.424 1.00 0.00 H new ATOM 0 HG3 GLN A 45 12.834 -40.734 24.453 1.00 0.00 H new ATOM 0 HE21 GLN A 45 12.215 -43.954 24.871 1.00 0.00 H new ATOM 0 HE22 GLN A 45 11.751 -44.384 23.221 1.00 0.00 H new ATOM 545 N MET A 46 17.560 -41.344 23.229 1.00 0.00 N ATOM 546 CA MET A 46 18.996 -41.096 23.224 1.00 0.00 C ATOM 547 C MET A 46 19.501 -40.704 24.622 1.00 0.00 C ATOM 548 O MET A 46 20.496 -41.233 25.110 1.00 0.00 O ATOM 549 CB MET A 46 19.322 -39.933 22.275 1.00 0.00 C ATOM 550 CG MET A 46 18.624 -40.086 20.916 1.00 0.00 C ATOM 551 SD MET A 46 18.010 -38.457 20.384 1.00 0.00 S ATOM 552 CE MET A 46 19.237 -38.057 19.108 1.00 0.00 C ATOM 0 H MET A 46 16.990 -40.564 22.902 1.00 0.00 H new ATOM 0 HA MET A 46 19.482 -42.017 22.901 1.00 0.00 H new ATOM 0 HB2 MET A 46 19.017 -38.993 22.735 1.00 0.00 H new ATOM 0 HB3 MET A 46 20.400 -39.879 22.125 1.00 0.00 H new ATOM 0 HG2 MET A 46 19.319 -40.487 20.178 1.00 0.00 H new ATOM 0 HG3 MET A 46 17.798 -40.793 20.993 1.00 0.00 H new ATOM 0 HE1 MET A 46 19.577 -37.030 19.239 1.00 0.00 H new ATOM 0 HE2 MET A 46 20.087 -38.734 19.195 1.00 0.00 H new ATOM 0 HE3 MET A 46 18.785 -38.166 18.122 1.00 0.00 H new ATOM 562 N LYS A 47 18.830 -39.723 25.223 1.00 0.00 N ATOM 563 CA LYS A 47 19.222 -39.187 26.533 1.00 0.00 C ATOM 564 C LYS A 47 18.989 -40.148 27.701 1.00 0.00 C ATOM 565 O LYS A 47 19.813 -40.246 28.611 1.00 0.00 O ATOM 566 CB LYS A 47 18.445 -37.900 26.785 1.00 0.00 C ATOM 567 CG LYS A 47 18.933 -36.824 25.813 1.00 0.00 C ATOM 568 CD LYS A 47 18.168 -35.524 26.050 1.00 0.00 C ATOM 569 CE LYS A 47 18.687 -34.457 25.090 1.00 0.00 C ATOM 570 NZ LYS A 47 17.944 -33.187 25.313 1.00 0.00 N ATOM 0 H LYS A 47 18.005 -39.277 24.822 1.00 0.00 H new ATOM 0 HA LYS A 47 20.298 -39.015 26.491 1.00 0.00 H new ATOM 0 HB2 LYS A 47 17.377 -38.073 26.650 1.00 0.00 H new ATOM 0 HB3 LYS A 47 18.587 -37.570 27.814 1.00 0.00 H new ATOM 0 HG2 LYS A 47 20.002 -36.657 25.948 1.00 0.00 H new ATOM 0 HG3 LYS A 47 18.790 -37.158 24.785 1.00 0.00 H new ATOM 0 HD2 LYS A 47 17.101 -35.682 25.895 1.00 0.00 H new ATOM 0 HD3 LYS A 47 18.295 -35.196 27.082 1.00 0.00 H new ATOM 0 HE2 LYS A 47 19.754 -34.299 25.247 1.00 0.00 H new ATOM 0 HE3 LYS A 47 18.562 -34.788 24.059 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 18.297 -32.459 24.659 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 16.930 -33.343 25.142 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 18.085 -32.870 26.293 1.00 0.00 H new ATOM 584 N ASP A 48 17.846 -40.812 27.689 1.00 0.00 N ATOM 585 CA ASP A 48 17.467 -41.725 28.770 1.00 0.00 C ATOM 586 C ASP A 48 18.544 -42.761 29.114 1.00 0.00 C ATOM 587 O ASP A 48 18.490 -43.371 30.182 1.00 0.00 O ATOM 588 CB ASP A 48 16.187 -42.444 28.367 1.00 0.00 C ATOM 589 CG ASP A 48 15.668 -43.292 29.523 1.00 0.00 C ATOM 590 OD1 ASP A 48 15.535 -42.756 30.611 1.00 0.00 O ATOM 591 OD2 ASP A 48 15.420 -44.465 29.306 1.00 0.00 O ATOM 0 H ASP A 48 17.156 -40.740 26.941 1.00 0.00 H new ATOM 0 HA ASP A 48 17.328 -41.121 29.667 1.00 0.00 H new ATOM 0 HB2 ASP A 48 15.431 -41.716 28.073 1.00 0.00 H new ATOM 0 HB3 ASP A 48 16.375 -43.076 27.499 1.00 0.00 H new ATOM 596 N CYS A 49 19.492 -42.994 28.212 1.00 0.00 N ATOM 597 CA CYS A 49 20.538 -44.002 28.453 1.00 0.00 C ATOM 598 C CYS A 49 21.910 -43.373 28.678 1.00 0.00 C ATOM 599 O CYS A 49 22.172 -42.251 28.245 1.00 0.00 O ATOM 600 CB CYS A 49 20.564 -44.959 27.263 1.00 0.00 C ATOM 601 SG CYS A 49 22.174 -45.760 27.032 1.00 0.00 S ATOM 0 H CYS A 49 19.565 -42.510 27.317 1.00 0.00 H new ATOM 0 HA CYS A 49 20.301 -44.543 29.369 1.00 0.00 H new ATOM 0 HB2 CYS A 49 19.801 -45.724 27.403 1.00 0.00 H new ATOM 0 HB3 CYS A 49 20.304 -44.411 26.357 1.00 0.00 H new ATOM 0 HG CYS A 49 22.583 -46.247 28.166 1.00 0.00 H new ATOM 606 N THR A 50 22.772 -44.116 29.374 1.00 0.00 N ATOM 607 CA THR A 50 24.127 -43.653 29.685 1.00 0.00 C ATOM 608 C THR A 50 24.882 -43.257 28.416 1.00 0.00 C ATOM 609 O THR A 50 25.828 -43.932 28.011 1.00 0.00 O ATOM 610 CB THR A 50 24.901 -44.756 30.417 1.00 0.00 C ATOM 611 OG1 THR A 50 24.725 -45.989 29.729 1.00 0.00 O ATOM 612 CG2 THR A 50 24.384 -44.885 31.854 1.00 0.00 C ATOM 0 H THR A 50 22.555 -45.045 29.735 1.00 0.00 H new ATOM 0 HA THR A 50 24.043 -42.774 30.325 1.00 0.00 H new ATOM 0 HB THR A 50 25.961 -44.502 30.443 1.00 0.00 H new ATOM 0 HG1 THR A 50 25.060 -45.903 28.812 1.00 0.00 H new ATOM 0 HG21 THR A 50 24.937 -45.670 32.370 1.00 0.00 H new ATOM 0 HG22 THR A 50 24.523 -43.939 32.377 1.00 0.00 H new ATOM 0 HG23 THR A 50 23.324 -45.138 31.838 1.00 0.00 H new