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 -163:sc= -26.1! USER MOD Set 1.2: A 39 CYS SG : rot -130:sc= -5.86! USER MOD Set 1.3: A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.4: A 44 HIS : no HE2:sc= -18.8! C(o=-56!,f=-60!) USER MOD Set 1.5: A 49 CYS SG : rot -54:sc= -6.05! USER MOD Set 1.6: A 50 THR OG1 : rot 67:sc= 0.653 USER MOD Set 2.1: A 15 CYS SG : rot -60:sc= -27.6! USER MOD Set 2.2: A 17 ASN :FLIP amide:sc= -3.05! C(o=-58!,f=-56!) USER MOD Set 2.3: A 18 CYS SG : rot -82:sc= -10.8! USER MOD Set 2.4: A 23 HIS : no HE2:sc= -10.9! C(o=-56!,f=-57!) USER MOD Set 2.5: A 28 CYS SG : rot -110:sc= -3.81! USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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= -0.0624 K(o=-0.062,f=-2!) 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+ -117:sc= 1 (180deg=-1.05) USER MOD Single : A 45 GLN : amide:sc= -1.08 K(o=-1.1,f=-2.2) USER MOD Single : A 46 MET CE :methyl -122:sc= -0.316 (180deg=-0.357) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 39 N VAL A 13 20.969 -29.835 9.322 1.00 0.00 N ATOM 40 CA VAL A 13 21.430 -30.826 10.289 1.00 0.00 C ATOM 41 C VAL A 13 21.415 -32.229 9.693 1.00 0.00 C ATOM 42 O VAL A 13 20.459 -32.605 9.017 1.00 0.00 O ATOM 43 CB VAL A 13 20.515 -30.798 11.510 1.00 0.00 C ATOM 44 CG1 VAL A 13 19.049 -30.816 11.050 1.00 0.00 C ATOM 45 CG2 VAL A 13 20.804 -32.023 12.395 1.00 0.00 C ATOM 0 HA VAL A 13 22.454 -30.579 10.570 1.00 0.00 H new ATOM 0 HB VAL A 13 20.698 -29.891 12.086 1.00 0.00 H new ATOM 0 HG11 VAL A 13 18.394 -30.796 11.921 1.00 0.00 H new ATOM 0 HG12 VAL A 13 18.852 -29.943 10.428 1.00 0.00 H new ATOM 0 HG13 VAL A 13 18.859 -31.722 10.474 1.00 0.00 H new ATOM 0 HG21 VAL A 13 20.151 -32.004 13.267 1.00 0.00 H new ATOM 0 HG22 VAL A 13 20.622 -32.934 11.825 1.00 0.00 H new ATOM 0 HG23 VAL A 13 21.844 -32.000 12.720 1.00 0.00 H new ATOM 55 N LYS A 14 22.464 -33.011 9.969 1.00 0.00 N ATOM 56 CA LYS A 14 22.522 -34.379 9.466 1.00 0.00 C ATOM 57 C LYS A 14 21.677 -35.264 10.365 1.00 0.00 C ATOM 58 O LYS A 14 21.624 -35.057 11.579 1.00 0.00 O ATOM 59 CB LYS A 14 23.959 -34.922 9.441 1.00 0.00 C ATOM 60 CG LYS A 14 24.806 -34.137 8.439 1.00 0.00 C ATOM 61 CD LYS A 14 26.239 -34.681 8.472 1.00 0.00 C ATOM 62 CE LYS A 14 27.129 -33.915 7.484 1.00 0.00 C ATOM 63 NZ LYS A 14 28.531 -34.427 7.585 1.00 0.00 N ATOM 0 H LYS A 14 23.268 -32.724 10.527 1.00 0.00 H new ATOM 0 HA LYS A 14 22.145 -34.381 8.443 1.00 0.00 H new ATOM 0 HB2 LYS A 14 24.400 -34.850 10.435 1.00 0.00 H new ATOM 0 HB3 LYS A 14 23.951 -35.978 9.172 1.00 0.00 H new ATOM 0 HG2 LYS A 14 24.389 -34.232 7.436 1.00 0.00 H new ATOM 0 HG3 LYS A 14 24.799 -33.076 8.688 1.00 0.00 H new ATOM 0 HD2 LYS A 14 26.645 -34.592 9.480 1.00 0.00 H new ATOM 0 HD3 LYS A 14 26.237 -35.742 8.221 1.00 0.00 H new ATOM 0 HE2 LYS A 14 26.756 -34.040 6.468 1.00 0.00 H new ATOM 0 HE3 LYS A 14 27.102 -32.848 7.704 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 29.138 -33.911 6.917 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 28.883 -34.286 8.553 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 28.548 -35.441 7.355 1.00 0.00 H new ATOM 77 N CYS A 15 21.003 -36.239 9.775 1.00 0.00 N ATOM 78 CA CYS A 15 20.157 -37.117 10.562 1.00 0.00 C ATOM 79 C CYS A 15 20.977 -38.268 11.172 1.00 0.00 C ATOM 80 O CYS A 15 21.736 -38.935 10.476 1.00 0.00 O ATOM 81 CB CYS A 15 18.968 -37.645 9.723 1.00 0.00 C ATOM 82 SG CYS A 15 19.437 -38.147 8.039 1.00 0.00 S ATOM 0 H CYS A 15 21.024 -36.439 8.775 1.00 0.00 H new ATOM 0 HA CYS A 15 19.741 -36.538 11.386 1.00 0.00 H new ATOM 0 HB2 CYS A 15 18.521 -38.496 10.236 1.00 0.00 H new ATOM 0 HB3 CYS A 15 18.203 -36.871 9.663 1.00 0.00 H new ATOM 0 HG CYS A 15 19.936 -37.127 7.405 1.00 0.00 H new ATOM 87 N PHE A 16 20.820 -38.487 12.489 1.00 0.00 N ATOM 88 CA PHE A 16 21.548 -39.556 13.191 1.00 0.00 C ATOM 89 C PHE A 16 21.113 -40.916 12.660 1.00 0.00 C ATOM 90 O PHE A 16 21.926 -41.796 12.392 1.00 0.00 O ATOM 91 CB PHE A 16 21.219 -39.551 14.699 1.00 0.00 C ATOM 92 CG PHE A 16 21.918 -38.419 15.435 1.00 0.00 C ATOM 93 CD1 PHE A 16 23.313 -38.333 15.425 1.00 0.00 C ATOM 94 CD2 PHE A 16 21.166 -37.457 16.134 1.00 0.00 C ATOM 95 CE1 PHE A 16 23.953 -37.289 16.102 1.00 0.00 C ATOM 96 CE2 PHE A 16 21.805 -36.419 16.811 1.00 0.00 C ATOM 97 CZ PHE A 16 23.198 -36.332 16.793 1.00 0.00 C ATOM 0 H PHE A 16 20.199 -37.941 13.085 1.00 0.00 H new ATOM 0 HA PHE A 16 22.612 -39.381 13.029 1.00 0.00 H new ATOM 0 HB2 PHE A 16 20.141 -39.459 14.834 1.00 0.00 H new ATOM 0 HB3 PHE A 16 21.515 -40.504 15.137 1.00 0.00 H new ATOM 0 HD1 PHE A 16 23.896 -39.072 14.895 1.00 0.00 H new ATOM 0 HD2 PHE A 16 20.088 -37.523 16.146 1.00 0.00 H new ATOM 0 HE1 PHE A 16 25.031 -37.221 16.092 1.00 0.00 H new ATOM 0 HE2 PHE A 16 21.224 -35.684 17.348 1.00 0.00 H new ATOM 0 HZ PHE A 16 23.695 -35.526 17.312 1.00 0.00 H new ATOM 107 N ASN A 17 19.800 -41.059 12.556 1.00 0.00 N ATOM 108 CA ASN A 17 19.155 -42.285 12.099 1.00 0.00 C ATOM 109 C ASN A 17 19.325 -42.513 10.611 1.00 0.00 C ATOM 110 O ASN A 17 19.246 -43.646 10.136 1.00 0.00 O ATOM 111 CB ASN A 17 17.656 -42.154 12.385 1.00 0.00 C ATOM 112 CG ASN A 17 16.861 -43.282 11.740 1.00 0.00 C ATOM 113 OD1 ASN A 17 15.821 -42.985 11.004 1.00 0.00 O flip ATOM 114 ND2 ASN A 17 17.179 -44.457 11.922 1.00 0.00 N flip ATOM 0 H ASN A 17 19.141 -40.316 12.790 1.00 0.00 H new ATOM 0 HA ASN A 17 19.614 -43.124 12.621 1.00 0.00 H new ATOM 0 HB2 ASN A 17 17.489 -42.160 13.462 1.00 0.00 H new ATOM 0 HB3 ASN A 17 17.296 -41.195 12.012 1.00 0.00 H new ATOM 0 HD21 ASN A 17 17.991 -44.682 12.497 1.00 0.00 H new ATOM 0 HD22 ASN A 17 16.631 -45.205 11.498 1.00 0.00 H new ATOM 121 N CYS A 18 19.437 -41.427 9.865 1.00 0.00 N ATOM 122 CA CYS A 18 19.467 -41.536 8.416 1.00 0.00 C ATOM 123 C CYS A 18 20.667 -40.828 7.736 1.00 0.00 C ATOM 124 O CYS A 18 20.947 -41.084 6.564 1.00 0.00 O ATOM 125 CB CYS A 18 18.124 -40.966 7.935 1.00 0.00 C ATOM 126 SG CYS A 18 17.185 -40.354 9.386 1.00 0.00 S ATOM 0 H CYS A 18 19.507 -40.477 10.229 1.00 0.00 H new ATOM 0 HA CYS A 18 19.607 -42.579 8.133 1.00 0.00 H new ATOM 0 HB2 CYS A 18 18.291 -40.156 7.225 1.00 0.00 H new ATOM 0 HB3 CYS A 18 17.553 -41.734 7.413 1.00 0.00 H new ATOM 0 HG CYS A 18 16.584 -41.350 9.966 1.00 0.00 H new ATOM 131 N GLY A 19 21.373 -39.954 8.455 1.00 0.00 N ATOM 132 CA GLY A 19 22.534 -39.240 7.892 1.00 0.00 C ATOM 133 C GLY A 19 22.118 -38.051 7.018 1.00 0.00 C ATOM 134 O GLY A 19 22.639 -36.950 7.177 1.00 0.00 O ATOM 0 H GLY A 19 21.167 -39.720 9.426 1.00 0.00 H new ATOM 0 HA2 GLY A 19 23.169 -38.886 8.704 1.00 0.00 H new ATOM 0 HA3 GLY A 19 23.131 -39.933 7.299 1.00 0.00 H new ATOM 138 N LYS A 20 21.171 -38.266 6.111 1.00 0.00 N ATOM 139 CA LYS A 20 20.694 -37.197 5.249 1.00 0.00 C ATOM 140 C LYS A 20 20.466 -35.916 6.066 1.00 0.00 C ATOM 141 O LYS A 20 20.290 -35.968 7.281 1.00 0.00 O ATOM 142 CB LYS A 20 19.412 -37.662 4.558 1.00 0.00 C ATOM 143 CG LYS A 20 18.870 -36.553 3.669 1.00 0.00 C ATOM 144 CD LYS A 20 17.616 -37.040 2.949 1.00 0.00 C ATOM 145 CE LYS A 20 17.092 -35.922 2.057 1.00 0.00 C ATOM 146 NZ LYS A 20 15.847 -36.377 1.386 1.00 0.00 N ATOM 0 H LYS A 20 20.722 -39.168 5.956 1.00 0.00 H new ATOM 0 HA LYS A 20 21.439 -36.964 4.488 1.00 0.00 H new ATOM 0 HB2 LYS A 20 19.612 -38.552 3.962 1.00 0.00 H new ATOM 0 HB3 LYS A 20 18.667 -37.939 5.304 1.00 0.00 H new ATOM 0 HG2 LYS A 20 18.638 -35.673 4.269 1.00 0.00 H new ATOM 0 HG3 LYS A 20 19.625 -36.254 2.943 1.00 0.00 H new ATOM 0 HD2 LYS A 20 17.843 -37.923 2.352 1.00 0.00 H new ATOM 0 HD3 LYS A 20 16.855 -37.332 3.673 1.00 0.00 H new ATOM 0 HE2 LYS A 20 16.894 -35.029 2.650 1.00 0.00 H new ATOM 0 HE3 LYS A 20 17.842 -35.651 1.314 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 15.484 -35.617 0.775 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 16.051 -37.218 0.809 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 15.133 -36.615 2.104 1.00 0.00 H new ATOM 160 N GLU A 21 20.522 -34.766 5.405 1.00 0.00 N ATOM 161 CA GLU A 21 20.368 -33.489 6.111 1.00 0.00 C ATOM 162 C GLU A 21 19.076 -32.779 5.734 1.00 0.00 C ATOM 163 O GLU A 21 18.275 -33.298 4.958 1.00 0.00 O ATOM 164 CB GLU A 21 21.560 -32.573 5.798 1.00 0.00 C ATOM 165 CG GLU A 21 22.712 -33.418 5.243 1.00 0.00 C ATOM 166 CD GLU A 21 24.052 -32.741 5.487 1.00 0.00 C ATOM 167 OE1 GLU A 21 24.076 -31.744 6.189 1.00 0.00 O ATOM 168 OE2 GLU A 21 25.040 -33.243 4.976 1.00 0.00 O ATOM 0 H GLU A 21 20.670 -34.685 4.399 1.00 0.00 H new ATOM 0 HA GLU A 21 20.331 -33.710 7.178 1.00 0.00 H new ATOM 0 HB2 GLU A 21 21.269 -31.812 5.074 1.00 0.00 H new ATOM 0 HB3 GLU A 21 21.878 -32.050 6.699 1.00 0.00 H new ATOM 0 HG2 GLU A 21 22.706 -34.401 5.714 1.00 0.00 H new ATOM 0 HG3 GLU A 21 22.570 -33.576 4.174 1.00 0.00 H new ATOM 175 N GLY A 22 18.894 -31.583 6.302 1.00 0.00 N ATOM 176 CA GLY A 22 17.703 -30.779 6.043 1.00 0.00 C ATOM 177 C GLY A 22 16.512 -31.265 6.863 1.00 0.00 C ATOM 178 O GLY A 22 15.362 -31.026 6.493 1.00 0.00 O ATOM 0 H GLY A 22 19.559 -31.153 6.945 1.00 0.00 H new ATOM 0 HA2 GLY A 22 17.908 -29.735 6.281 1.00 0.00 H new ATOM 0 HA3 GLY A 22 17.457 -30.822 4.982 1.00 0.00 H new ATOM 182 N HIS A 23 16.786 -31.966 7.964 1.00 0.00 N ATOM 183 CA HIS A 23 15.715 -32.498 8.798 1.00 0.00 C ATOM 184 C HIS A 23 16.302 -33.273 9.974 1.00 0.00 C ATOM 185 O HIS A 23 17.507 -33.238 10.218 1.00 0.00 O ATOM 186 CB HIS A 23 14.882 -33.458 7.957 1.00 0.00 C ATOM 187 CG HIS A 23 15.651 -34.742 7.864 1.00 0.00 C ATOM 188 ND1 HIS A 23 16.767 -34.870 7.059 1.00 0.00 N ATOM 189 CD2 HIS A 23 15.549 -35.919 8.552 1.00 0.00 C ATOM 190 CE1 HIS A 23 17.289 -36.081 7.293 1.00 0.00 C ATOM 191 NE2 HIS A 23 16.585 -36.763 8.200 1.00 0.00 N ATOM 0 H HIS A 23 17.728 -32.175 8.293 1.00 0.00 H new ATOM 0 HA HIS A 23 15.106 -31.676 9.174 1.00 0.00 H new ATOM 0 HB2 HIS A 23 13.907 -33.625 8.415 1.00 0.00 H new ATOM 0 HB3 HIS A 23 14.702 -33.044 6.965 1.00 0.00 H new ATOM 0 HD1 HIS A 23 17.126 -34.172 6.408 1.00 0.00 H new ATOM 0 HD2 HIS A 23 14.773 -36.154 9.265 1.00 0.00 H new ATOM 0 HE1 HIS A 23 18.175 -36.461 6.806 1.00 0.00 H new ATOM 199 N THR A 24 15.449 -34.010 10.682 1.00 0.00 N ATOM 200 CA THR A 24 15.921 -34.815 11.800 1.00 0.00 C ATOM 201 C THR A 24 15.327 -36.221 11.792 1.00 0.00 C ATOM 202 O THR A 24 14.233 -36.457 11.278 1.00 0.00 O ATOM 203 CB THR A 24 15.604 -34.133 13.122 1.00 0.00 C ATOM 204 OG1 THR A 24 14.345 -33.485 13.028 1.00 0.00 O ATOM 205 CG2 THR A 24 16.690 -33.112 13.452 1.00 0.00 C ATOM 0 H THR A 24 14.446 -34.065 10.504 1.00 0.00 H new ATOM 0 HA THR A 24 17.001 -34.909 11.687 1.00 0.00 H new ATOM 0 HB THR A 24 15.568 -34.880 13.915 1.00 0.00 H new ATOM 0 HG1 THR A 24 14.138 -33.046 13.880 1.00 0.00 H new ATOM 0 HG21 THR A 24 16.457 -32.627 14.400 1.00 0.00 H new ATOM 0 HG22 THR A 24 17.653 -33.617 13.530 1.00 0.00 H new ATOM 0 HG23 THR A 24 16.736 -32.362 12.662 1.00 0.00 H new ATOM 213 N ALA A 25 16.088 -37.139 12.381 1.00 0.00 N ATOM 214 CA ALA A 25 15.722 -38.568 12.481 1.00 0.00 C ATOM 215 C ALA A 25 14.229 -38.848 12.308 1.00 0.00 C ATOM 216 O ALA A 25 13.849 -39.705 11.508 1.00 0.00 O ATOM 217 CB ALA A 25 16.175 -39.138 13.839 1.00 0.00 C ATOM 0 H ALA A 25 16.987 -36.920 12.810 1.00 0.00 H new ATOM 0 HA ALA A 25 16.236 -39.057 11.653 1.00 0.00 H new ATOM 0 HB1 ALA A 25 15.900 -40.191 13.902 1.00 0.00 H new ATOM 0 HB2 ALA A 25 17.256 -39.039 13.933 1.00 0.00 H new ATOM 0 HB3 ALA A 25 15.689 -38.588 14.645 1.00 0.00 H new ATOM 223 N ARG A 26 13.383 -38.179 13.070 1.00 0.00 N ATOM 224 CA ARG A 26 11.951 -38.445 12.969 1.00 0.00 C ATOM 225 C ARG A 26 11.416 -38.142 11.563 1.00 0.00 C ATOM 226 O ARG A 26 10.620 -38.905 11.012 1.00 0.00 O ATOM 227 CB ARG A 26 11.180 -37.632 14.021 1.00 0.00 C ATOM 228 CG ARG A 26 11.352 -36.128 13.777 1.00 0.00 C ATOM 229 CD ARG A 26 10.653 -35.351 14.891 1.00 0.00 C ATOM 230 NE ARG A 26 10.704 -33.918 14.614 1.00 0.00 N ATOM 231 CZ ARG A 26 10.278 -33.034 15.512 1.00 0.00 C ATOM 232 NH1 ARG A 26 9.809 -33.452 16.655 1.00 0.00 N ATOM 233 NH2 ARG A 26 10.342 -31.749 15.253 1.00 0.00 N ATOM 0 H ARG A 26 13.647 -37.466 13.749 1.00 0.00 H new ATOM 0 HA ARG A 26 11.798 -39.507 13.159 1.00 0.00 H new ATOM 0 HB2 ARG A 26 10.122 -37.893 13.985 1.00 0.00 H new ATOM 0 HB3 ARG A 26 11.538 -37.887 15.019 1.00 0.00 H new ATOM 0 HG2 ARG A 26 12.411 -35.872 13.749 1.00 0.00 H new ATOM 0 HG3 ARG A 26 10.932 -35.855 12.809 1.00 0.00 H new ATOM 0 HD2 ARG A 26 9.616 -35.676 14.976 1.00 0.00 H new ATOM 0 HD3 ARG A 26 11.132 -35.561 15.847 1.00 0.00 H new ATOM 0 HE ARG A 26 11.071 -33.591 13.720 1.00 0.00 H new ATOM 0 HH11 ARG A 26 9.771 -34.451 16.856 1.00 0.00 H new ATOM 0 HH12 ARG A 26 9.481 -32.780 17.348 1.00 0.00 H new ATOM 0 HH21 ARG A 26 10.719 -31.427 14.362 1.00 0.00 H new ATOM 0 HH22 ARG A 26 10.015 -31.073 15.943 1.00 0.00 H new ATOM 247 N ASN A 27 11.846 -37.015 11.003 1.00 0.00 N ATOM 248 CA ASN A 27 11.401 -36.577 9.670 1.00 0.00 C ATOM 249 C ASN A 27 11.862 -37.484 8.525 1.00 0.00 C ATOM 250 O ASN A 27 11.127 -37.663 7.553 1.00 0.00 O ATOM 251 CB ASN A 27 11.905 -35.167 9.411 1.00 0.00 C ATOM 252 CG ASN A 27 11.104 -34.176 10.239 1.00 0.00 C ATOM 253 OD1 ASN A 27 9.981 -34.469 10.653 1.00 0.00 O ATOM 254 ND2 ASN A 27 11.625 -33.022 10.524 1.00 0.00 N ATOM 0 H ASN A 27 12.507 -36.380 11.450 1.00 0.00 H new ATOM 0 HA ASN A 27 10.312 -36.621 9.684 1.00 0.00 H new ATOM 0 HB2 ASN A 27 12.963 -35.096 9.665 1.00 0.00 H new ATOM 0 HB3 ASN A 27 11.815 -34.927 8.352 1.00 0.00 H new ATOM 0 HD21 ASN A 27 11.105 -32.354 11.093 1.00 0.00 H new ATOM 0 HD22 ASN A 27 12.555 -32.783 10.179 1.00 0.00 H new ATOM 261 N CYS A 28 13.084 -38.015 8.608 1.00 0.00 N ATOM 262 CA CYS A 28 13.612 -38.863 7.529 1.00 0.00 C ATOM 263 C CYS A 28 12.694 -40.060 7.324 1.00 0.00 C ATOM 264 O CYS A 28 12.269 -40.699 8.290 1.00 0.00 O ATOM 265 CB CYS A 28 15.041 -39.354 7.842 1.00 0.00 C ATOM 266 SG CYS A 28 16.081 -39.341 6.329 1.00 0.00 S ATOM 0 H CYS A 28 13.719 -37.878 9.394 1.00 0.00 H new ATOM 0 HA CYS A 28 13.653 -38.264 6.619 1.00 0.00 H new ATOM 0 HB2 CYS A 28 15.491 -38.717 8.603 1.00 0.00 H new ATOM 0 HB3 CYS A 28 15.002 -40.363 8.253 1.00 0.00 H new ATOM 0 HG CYS A 28 16.332 -40.563 5.965 1.00 0.00 H new ATOM 271 N ARG A 29 12.381 -40.365 6.075 1.00 0.00 N ATOM 272 CA ARG A 29 11.504 -41.491 5.798 1.00 0.00 C ATOM 273 C ARG A 29 12.112 -42.794 6.299 1.00 0.00 C ATOM 274 O ARG A 29 11.420 -43.613 6.903 1.00 0.00 O ATOM 275 CB ARG A 29 11.226 -41.610 4.294 1.00 0.00 C ATOM 276 CG ARG A 29 10.270 -42.781 4.069 1.00 0.00 C ATOM 277 CD ARG A 29 9.900 -42.915 2.585 1.00 0.00 C ATOM 278 NE ARG A 29 8.908 -43.977 2.434 1.00 0.00 N ATOM 279 CZ ARG A 29 8.560 -44.444 1.243 1.00 0.00 C ATOM 280 NH1 ARG A 29 9.150 -43.999 0.166 1.00 0.00 N ATOM 281 NH2 ARG A 29 7.634 -45.367 1.157 1.00 0.00 N ATOM 0 H ARG A 29 12.713 -39.861 5.253 1.00 0.00 H new ATOM 0 HA ARG A 29 10.567 -41.310 6.324 1.00 0.00 H new ATOM 0 HB2 ARG A 29 10.789 -40.686 3.915 1.00 0.00 H new ATOM 0 HB3 ARG A 29 12.156 -41.770 3.748 1.00 0.00 H new ATOM 0 HG2 ARG A 29 10.733 -43.705 4.416 1.00 0.00 H new ATOM 0 HG3 ARG A 29 9.366 -42.636 4.661 1.00 0.00 H new ATOM 0 HD2 ARG A 29 9.502 -41.972 2.210 1.00 0.00 H new ATOM 0 HD3 ARG A 29 10.788 -43.143 1.995 1.00 0.00 H new ATOM 0 HE ARG A 29 8.471 -44.370 3.268 1.00 0.00 H new ATOM 0 HH11 ARG A 29 9.880 -43.291 0.240 1.00 0.00 H new ATOM 0 HH12 ARG A 29 8.881 -44.360 -0.749 1.00 0.00 H new ATOM 0 HH21 ARG A 29 7.187 -45.721 2.003 1.00 0.00 H new ATOM 0 HH22 ARG A 29 7.360 -45.732 0.244 1.00 0.00 H new ATOM 295 N ALA A 30 13.400 -42.985 6.035 1.00 0.00 N ATOM 296 CA ALA A 30 14.082 -44.207 6.456 1.00 0.00 C ATOM 297 C ALA A 30 13.591 -44.682 7.813 1.00 0.00 C ATOM 298 O ALA A 30 12.933 -43.947 8.551 1.00 0.00 O ATOM 299 CB ALA A 30 15.595 -43.987 6.515 1.00 0.00 C ATOM 0 H ALA A 30 13.989 -42.318 5.537 1.00 0.00 H new ATOM 0 HA ALA A 30 13.853 -44.974 5.716 1.00 0.00 H new ATOM 0 HB1 ALA A 30 16.085 -44.908 6.830 1.00 0.00 H new ATOM 0 HB2 ALA A 30 15.960 -43.702 5.528 1.00 0.00 H new ATOM 0 HB3 ALA A 30 15.820 -43.194 7.228 1.00 0.00 H new ATOM 305 N PRO A 31 13.918 -45.900 8.137 1.00 0.00 N ATOM 306 CA PRO A 31 13.533 -46.531 9.420 1.00 0.00 C ATOM 307 C PRO A 31 14.409 -46.044 10.567 1.00 0.00 C ATOM 308 O PRO A 31 15.579 -45.715 10.372 1.00 0.00 O ATOM 309 CB PRO A 31 13.733 -48.018 9.141 1.00 0.00 C ATOM 310 CG PRO A 31 14.854 -48.069 8.153 1.00 0.00 C ATOM 311 CD PRO A 31 14.716 -46.811 7.297 1.00 0.00 C ATOM 0 HA PRO A 31 12.517 -46.291 9.732 1.00 0.00 H new ATOM 0 HB2 PRO A 31 13.982 -48.562 10.052 1.00 0.00 H new ATOM 0 HB3 PRO A 31 12.828 -48.471 8.737 1.00 0.00 H new ATOM 0 HG2 PRO A 31 15.819 -48.093 8.659 1.00 0.00 H new ATOM 0 HG3 PRO A 31 14.793 -48.968 7.539 1.00 0.00 H new ATOM 0 HD2 PRO A 31 15.689 -46.383 7.055 1.00 0.00 H new ATOM 0 HD3 PRO A 31 14.217 -47.023 6.351 1.00 0.00 H new ATOM 319 N ARG A 32 13.835 -45.994 11.758 1.00 0.00 N ATOM 320 CA ARG A 32 14.555 -45.537 12.929 1.00 0.00 C ATOM 321 C ARG A 32 15.548 -46.601 13.401 1.00 0.00 C ATOM 322 O ARG A 32 15.394 -47.784 13.096 1.00 0.00 O ATOM 323 CB ARG A 32 13.549 -45.218 14.033 1.00 0.00 C ATOM 324 CG ARG A 32 12.634 -44.073 13.570 1.00 0.00 C ATOM 325 CD ARG A 32 11.625 -43.746 14.669 1.00 0.00 C ATOM 326 NE ARG A 32 10.698 -44.858 14.867 1.00 0.00 N ATOM 327 CZ ARG A 32 9.561 -44.933 14.192 1.00 0.00 C ATOM 328 NH1 ARG A 32 9.244 -44.002 13.341 1.00 0.00 N ATOM 329 NH2 ARG A 32 8.764 -45.946 14.371 1.00 0.00 N ATOM 0 H ARG A 32 12.868 -46.266 11.937 1.00 0.00 H new ATOM 0 HA ARG A 32 15.122 -44.640 12.680 1.00 0.00 H new ATOM 0 HB2 ARG A 32 12.955 -46.102 14.266 1.00 0.00 H new ATOM 0 HB3 ARG A 32 14.072 -44.935 14.947 1.00 0.00 H new ATOM 0 HG2 ARG A 32 13.229 -43.191 13.335 1.00 0.00 H new ATOM 0 HG3 ARG A 32 12.112 -44.358 12.656 1.00 0.00 H new ATOM 0 HD2 ARG A 32 12.150 -43.534 15.600 1.00 0.00 H new ATOM 0 HD3 ARG A 32 11.070 -42.846 14.404 1.00 0.00 H new ATOM 0 HE ARG A 32 10.931 -45.590 15.538 1.00 0.00 H new ATOM 0 HH11 ARG A 32 9.872 -43.212 13.192 1.00 0.00 H new ATOM 0 HH12 ARG A 32 8.368 -44.062 12.822 1.00 0.00 H new ATOM 0 HH21 ARG A 32 9.015 -46.682 15.031 1.00 0.00 H new ATOM 0 HH22 ARG A 32 7.888 -46.004 13.851 1.00 0.00 H new ATOM 343 N LYS A 33 16.565 -46.172 14.145 1.00 0.00 N ATOM 344 CA LYS A 33 17.577 -47.089 14.664 1.00 0.00 C ATOM 345 C LYS A 33 17.038 -47.764 15.926 1.00 0.00 C ATOM 346 O LYS A 33 16.531 -47.095 16.822 1.00 0.00 O ATOM 347 CB LYS A 33 18.870 -46.329 14.999 1.00 0.00 C ATOM 348 CG LYS A 33 19.935 -47.312 15.451 1.00 0.00 C ATOM 349 CD LYS A 33 21.217 -46.553 15.752 1.00 0.00 C ATOM 350 CE LYS A 33 22.304 -47.539 16.154 1.00 0.00 C ATOM 351 NZ LYS A 33 23.552 -46.784 16.434 1.00 0.00 N ATOM 0 H LYS A 33 16.710 -45.196 14.402 1.00 0.00 H new ATOM 0 HA LYS A 33 17.802 -47.839 13.906 1.00 0.00 H new ATOM 0 HB2 LYS A 33 19.217 -45.778 14.125 1.00 0.00 H new ATOM 0 HB3 LYS A 33 18.680 -45.596 15.783 1.00 0.00 H new ATOM 0 HG2 LYS A 33 19.599 -47.849 16.338 1.00 0.00 H new ATOM 0 HG3 LYS A 33 20.112 -48.057 14.675 1.00 0.00 H new ATOM 0 HD2 LYS A 33 21.531 -45.985 14.876 1.00 0.00 H new ATOM 0 HD3 LYS A 33 21.048 -45.834 16.554 1.00 0.00 H new ATOM 0 HE2 LYS A 33 21.997 -48.101 17.036 1.00 0.00 H new ATOM 0 HE3 LYS A 33 22.471 -48.263 15.356 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 24.304 -47.447 16.710 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 23.843 -46.266 15.580 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 23.384 -46.110 17.208 1.00 0.00 H new ATOM 365 N LYS A 34 17.137 -49.083 15.999 1.00 0.00 N ATOM 366 CA LYS A 34 16.630 -49.792 17.168 1.00 0.00 C ATOM 367 C LYS A 34 17.395 -49.368 18.426 1.00 0.00 C ATOM 368 O LYS A 34 16.798 -49.120 19.477 1.00 0.00 O ATOM 369 CB LYS A 34 16.788 -51.295 16.946 1.00 0.00 C ATOM 370 CG LYS A 34 15.841 -51.754 15.834 1.00 0.00 C ATOM 371 CD LYS A 34 16.052 -53.249 15.599 1.00 0.00 C ATOM 372 CE LYS A 34 15.098 -53.766 14.518 1.00 0.00 C ATOM 373 NZ LYS A 34 15.319 -55.233 14.334 1.00 0.00 N ATOM 0 H LYS A 34 17.554 -49.675 15.281 1.00 0.00 H new ATOM 0 HA LYS A 34 15.577 -49.547 17.308 1.00 0.00 H new ATOM 0 HB2 LYS A 34 17.819 -51.526 16.678 1.00 0.00 H new ATOM 0 HB3 LYS A 34 16.570 -51.834 17.868 1.00 0.00 H new ATOM 0 HG2 LYS A 34 14.806 -51.558 16.114 1.00 0.00 H new ATOM 0 HG3 LYS A 34 16.035 -51.196 14.918 1.00 0.00 H new ATOM 0 HD2 LYS A 34 17.084 -53.433 15.299 1.00 0.00 H new ATOM 0 HD3 LYS A 34 15.888 -53.795 16.528 1.00 0.00 H new ATOM 0 HE2 LYS A 34 14.064 -53.574 14.805 1.00 0.00 H new ATOM 0 HE3 LYS A 34 15.271 -53.239 13.580 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 14.674 -55.592 13.601 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 16.303 -55.402 14.043 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 15.134 -55.727 15.230 1.00 0.00 H new ATOM 387 N GLY A 35 18.718 -49.285 18.297 1.00 0.00 N ATOM 388 CA GLY A 35 19.587 -48.894 19.406 1.00 0.00 C ATOM 389 C GLY A 35 19.701 -47.378 19.532 1.00 0.00 C ATOM 390 O GLY A 35 19.728 -46.662 18.528 1.00 0.00 O ATOM 0 H GLY A 35 19.215 -49.485 17.429 1.00 0.00 H new ATOM 0 HA2 GLY A 35 19.197 -49.307 20.336 1.00 0.00 H new ATOM 0 HA3 GLY A 35 20.579 -49.322 19.258 1.00 0.00 H new ATOM 394 N CYS A 36 19.778 -46.894 20.771 1.00 0.00 N ATOM 395 CA CYS A 36 19.896 -45.461 21.009 1.00 0.00 C ATOM 396 C CYS A 36 20.964 -44.875 20.085 1.00 0.00 C ATOM 397 O CYS A 36 22.120 -45.296 20.110 1.00 0.00 O ATOM 398 CB CYS A 36 20.234 -45.170 22.486 1.00 0.00 C ATOM 399 SG CYS A 36 21.388 -46.390 23.171 1.00 0.00 S ATOM 0 H CYS A 36 19.761 -47.467 21.615 1.00 0.00 H new ATOM 0 HA CYS A 36 18.937 -44.990 20.792 1.00 0.00 H new ATOM 0 HB2 CYS A 36 20.668 -44.174 22.569 1.00 0.00 H new ATOM 0 HB3 CYS A 36 19.317 -45.168 23.074 1.00 0.00 H new ATOM 0 HG CYS A 36 21.364 -46.329 24.469 1.00 0.00 H new ATOM 404 N TRP A 37 20.578 -43.925 19.244 1.00 0.00 N ATOM 405 CA TRP A 37 21.524 -43.336 18.311 1.00 0.00 C ATOM 406 C TRP A 37 22.836 -42.962 19.013 1.00 0.00 C ATOM 407 O TRP A 37 23.910 -43.417 18.608 1.00 0.00 O ATOM 408 CB TRP A 37 20.916 -42.081 17.679 1.00 0.00 C ATOM 409 CG TRP A 37 19.770 -42.446 16.787 1.00 0.00 C ATOM 410 CD1 TRP A 37 19.819 -43.328 15.755 1.00 0.00 C ATOM 411 CD2 TRP A 37 18.395 -41.950 16.823 1.00 0.00 C ATOM 412 NE1 TRP A 37 18.587 -43.372 15.154 1.00 0.00 N ATOM 413 CE2 TRP A 37 17.676 -42.562 15.777 1.00 0.00 C ATOM 414 CE3 TRP A 37 17.707 -41.039 17.639 1.00 0.00 C ATOM 415 CZ2 TRP A 37 16.333 -42.291 15.548 1.00 0.00 C ATOM 416 CZ3 TRP A 37 16.347 -40.761 17.408 1.00 0.00 C ATOM 417 CH2 TRP A 37 15.665 -41.391 16.362 1.00 0.00 C ATOM 0 H TRP A 37 19.631 -43.551 19.189 1.00 0.00 H new ATOM 0 HA TRP A 37 21.741 -44.075 17.540 1.00 0.00 H new ATOM 0 HB2 TRP A 37 20.574 -41.402 18.460 1.00 0.00 H new ATOM 0 HB3 TRP A 37 21.676 -41.551 17.106 1.00 0.00 H new ATOM 0 HD1 TRP A 37 20.685 -43.900 15.457 1.00 0.00 H new ATOM 0 HE1 TRP A 37 18.374 -43.943 14.336 1.00 0.00 H new ATOM 0 HE3 TRP A 37 18.225 -40.548 18.450 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 15.812 -42.780 14.738 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 15.827 -40.058 18.042 1.00 0.00 H new ATOM 0 HH2 TRP A 37 14.621 -41.176 16.189 1.00 0.00 H new ATOM 428 N LYS A 38 22.752 -42.116 20.045 1.00 0.00 N ATOM 429 CA LYS A 38 23.946 -41.666 20.771 1.00 0.00 C ATOM 430 C LYS A 38 24.601 -42.762 21.617 1.00 0.00 C ATOM 431 O LYS A 38 25.827 -42.825 21.718 1.00 0.00 O ATOM 432 CB LYS A 38 23.565 -40.531 21.726 1.00 0.00 C ATOM 433 CG LYS A 38 23.149 -39.265 20.970 1.00 0.00 C ATOM 434 CD LYS A 38 24.382 -38.547 20.396 1.00 0.00 C ATOM 435 CE LYS A 38 23.930 -37.255 19.705 1.00 0.00 C ATOM 436 NZ LYS A 38 25.104 -36.541 19.124 1.00 0.00 N ATOM 0 H LYS A 38 21.875 -41.730 20.396 1.00 0.00 H new ATOM 0 HA LYS A 38 24.657 -41.351 20.007 1.00 0.00 H new ATOM 0 HB2 LYS A 38 22.746 -40.856 22.368 1.00 0.00 H new ATOM 0 HB3 LYS A 38 24.410 -40.305 22.376 1.00 0.00 H new ATOM 0 HG2 LYS A 38 22.465 -39.526 20.163 1.00 0.00 H new ATOM 0 HG3 LYS A 38 22.611 -38.595 21.640 1.00 0.00 H new ATOM 0 HD2 LYS A 38 25.090 -38.320 21.193 1.00 0.00 H new ATOM 0 HD3 LYS A 38 24.898 -39.193 19.686 1.00 0.00 H new ATOM 0 HE2 LYS A 38 23.211 -37.487 18.919 1.00 0.00 H new ATOM 0 HE3 LYS A 38 23.421 -36.610 20.422 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 25.213 -35.617 19.588 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 25.964 -37.107 19.274 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 24.955 -36.401 18.104 1.00 0.00 H new ATOM 450 N CYS A 39 23.778 -43.556 22.294 1.00 0.00 N ATOM 451 CA CYS A 39 24.301 -44.576 23.219 1.00 0.00 C ATOM 452 C CYS A 39 24.300 -46.014 22.668 1.00 0.00 C ATOM 453 O CYS A 39 25.073 -46.845 23.141 1.00 0.00 O ATOM 454 CB CYS A 39 23.508 -44.529 24.538 1.00 0.00 C ATOM 455 SG CYS A 39 22.121 -43.344 24.415 1.00 0.00 S ATOM 0 H CYS A 39 22.761 -43.521 22.227 1.00 0.00 H new ATOM 0 HA CYS A 39 25.350 -44.322 23.375 1.00 0.00 H new ATOM 0 HB2 CYS A 39 23.125 -45.522 24.774 1.00 0.00 H new ATOM 0 HB3 CYS A 39 24.169 -44.240 25.355 1.00 0.00 H new ATOM 0 HG CYS A 39 22.145 -42.540 25.436 1.00 0.00 H new ATOM 460 N GLY A 40 23.459 -46.322 21.691 1.00 0.00 N ATOM 461 CA GLY A 40 23.425 -47.683 21.128 1.00 0.00 C ATOM 462 C GLY A 40 22.384 -48.606 21.805 1.00 0.00 C ATOM 463 O GLY A 40 21.584 -49.243 21.122 1.00 0.00 O ATOM 0 H GLY A 40 22.798 -45.668 21.271 1.00 0.00 H new ATOM 0 HA2 GLY A 40 23.205 -47.621 20.062 1.00 0.00 H new ATOM 0 HA3 GLY A 40 24.414 -48.132 21.224 1.00 0.00 H new ATOM 467 N LYS A 41 22.408 -48.686 23.138 1.00 0.00 N ATOM 468 CA LYS A 41 21.463 -49.554 23.882 1.00 0.00 C ATOM 469 C LYS A 41 20.013 -49.388 23.365 1.00 0.00 C ATOM 470 O LYS A 41 19.701 -48.407 22.696 1.00 0.00 O ATOM 471 CB LYS A 41 21.522 -49.243 25.392 1.00 0.00 C ATOM 472 CG LYS A 41 22.874 -49.681 25.967 1.00 0.00 C ATOM 473 CD LYS A 41 22.893 -49.416 27.474 1.00 0.00 C ATOM 474 CE LYS A 41 24.242 -49.838 28.053 1.00 0.00 C ATOM 475 NZ LYS A 41 24.245 -49.614 29.524 1.00 0.00 N ATOM 0 H LYS A 41 23.061 -48.170 23.728 1.00 0.00 H new ATOM 0 HA LYS A 41 21.765 -50.588 23.716 1.00 0.00 H new ATOM 0 HB2 LYS A 41 21.376 -48.176 25.557 1.00 0.00 H new ATOM 0 HB3 LYS A 41 20.713 -49.759 25.910 1.00 0.00 H new ATOM 0 HG2 LYS A 41 23.040 -50.740 25.770 1.00 0.00 H new ATOM 0 HG3 LYS A 41 23.683 -49.136 25.480 1.00 0.00 H new ATOM 0 HD2 LYS A 41 22.717 -48.358 27.669 1.00 0.00 H new ATOM 0 HD3 LYS A 41 22.089 -49.968 27.960 1.00 0.00 H new ATOM 0 HE2 LYS A 41 24.430 -50.889 27.835 1.00 0.00 H new ATOM 0 HE3 LYS A 41 25.044 -49.267 27.586 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 25.164 -49.902 29.917 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 24.084 -48.606 29.722 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 23.489 -50.178 29.963 1.00 0.00 H new ATOM 489 N GLU A 42 19.134 -50.366 23.661 1.00 0.00 N ATOM 490 CA GLU A 42 17.731 -50.320 23.196 1.00 0.00 C ATOM 491 C GLU A 42 16.743 -50.140 24.347 1.00 0.00 C ATOM 492 O GLU A 42 17.072 -50.379 25.509 1.00 0.00 O ATOM 493 CB GLU A 42 17.369 -51.637 22.512 1.00 0.00 C ATOM 494 CG GLU A 42 18.169 -51.791 21.225 1.00 0.00 C ATOM 495 CD GLU A 42 17.869 -53.138 20.582 1.00 0.00 C ATOM 496 OE1 GLU A 42 17.065 -53.872 21.133 1.00 0.00 O ATOM 497 OE2 GLU A 42 18.448 -53.416 19.550 1.00 0.00 O ATOM 0 H GLU A 42 19.366 -51.191 24.215 1.00 0.00 H new ATOM 0 HA GLU A 42 17.660 -49.471 22.517 1.00 0.00 H new ATOM 0 HB2 GLU A 42 17.575 -52.473 23.181 1.00 0.00 H new ATOM 0 HB3 GLU A 42 16.302 -51.661 22.292 1.00 0.00 H new ATOM 0 HG2 GLU A 42 17.920 -50.986 20.534 1.00 0.00 H new ATOM 0 HG3 GLU A 42 19.235 -51.710 21.438 1.00 0.00 H new ATOM 504 N GLY A 43 15.510 -49.768 23.995 1.00 0.00 N ATOM 505 CA GLY A 43 14.444 -49.610 24.985 1.00 0.00 C ATOM 506 C GLY A 43 14.342 -48.197 25.543 1.00 0.00 C ATOM 507 O GLY A 43 13.874 -48.016 26.667 1.00 0.00 O ATOM 0 H GLY A 43 15.226 -49.571 23.035 1.00 0.00 H new ATOM 0 HA2 GLY A 43 13.492 -49.882 24.530 1.00 0.00 H new ATOM 0 HA3 GLY A 43 14.615 -50.306 25.806 1.00 0.00 H new ATOM 511 N HIS A 44 14.771 -47.199 24.784 1.00 0.00 N ATOM 512 CA HIS A 44 14.695 -45.829 25.284 1.00 0.00 C ATOM 513 C HIS A 44 15.145 -44.821 24.214 1.00 0.00 C ATOM 514 O HIS A 44 15.399 -45.197 23.069 1.00 0.00 O ATOM 515 CB HIS A 44 15.598 -45.724 26.509 1.00 0.00 C ATOM 516 CG HIS A 44 17.002 -45.844 26.038 1.00 0.00 C ATOM 517 ND1 HIS A 44 17.518 -47.043 25.588 1.00 0.00 N ATOM 518 CD2 HIS A 44 17.985 -44.915 25.858 1.00 0.00 C ATOM 519 CE1 HIS A 44 18.761 -46.801 25.154 1.00 0.00 C ATOM 520 NE2 HIS A 44 19.091 -45.515 25.298 1.00 0.00 N ATOM 0 H HIS A 44 15.164 -47.302 23.848 1.00 0.00 H new ATOM 0 HA HIS A 44 13.663 -45.594 25.543 1.00 0.00 H new ATOM 0 HB2 HIS A 44 15.444 -44.773 27.019 1.00 0.00 H new ATOM 0 HB3 HIS A 44 15.365 -46.511 27.226 1.00 0.00 H new ATOM 0 HD1 HIS A 44 17.041 -47.945 25.587 1.00 0.00 H new ATOM 0 HD2 HIS A 44 17.908 -43.869 26.115 1.00 0.00 H new ATOM 0 HE1 HIS A 44 19.416 -47.553 24.739 1.00 0.00 H new ATOM 528 N GLN A 45 15.260 -43.542 24.600 1.00 0.00 N ATOM 529 CA GLN A 45 15.701 -42.496 23.672 1.00 0.00 C ATOM 530 C GLN A 45 17.241 -42.435 23.676 1.00 0.00 C ATOM 531 O GLN A 45 17.895 -43.413 24.010 1.00 0.00 O ATOM 532 CB GLN A 45 15.108 -41.128 24.078 1.00 0.00 C ATOM 533 CG GLN A 45 13.645 -41.288 24.528 1.00 0.00 C ATOM 534 CD GLN A 45 12.900 -42.202 23.561 1.00 0.00 C ATOM 535 OE1 GLN A 45 13.139 -42.145 22.356 1.00 0.00 O ATOM 536 NE2 GLN A 45 12.015 -43.051 24.013 1.00 0.00 N ATOM 0 H GLN A 45 15.055 -43.211 25.543 1.00 0.00 H new ATOM 0 HA GLN A 45 15.349 -42.732 22.668 1.00 0.00 H new ATOM 0 HB2 GLN A 45 15.698 -40.694 24.886 1.00 0.00 H new ATOM 0 HB3 GLN A 45 15.163 -40.437 23.237 1.00 0.00 H new ATOM 0 HG2 GLN A 45 13.609 -41.703 25.535 1.00 0.00 H new ATOM 0 HG3 GLN A 45 13.159 -40.313 24.568 1.00 0.00 H new ATOM 0 HE21 GLN A 45 11.817 -43.098 25.013 1.00 0.00 H new ATOM 0 HE22 GLN A 45 11.522 -43.667 23.366 1.00 0.00 H new ATOM 545 N MET A 46 17.819 -41.300 23.288 1.00 0.00 N ATOM 546 CA MET A 46 19.270 -41.154 23.266 1.00 0.00 C ATOM 547 C MET A 46 19.795 -40.717 24.647 1.00 0.00 C ATOM 548 O MET A 46 20.744 -41.289 25.181 1.00 0.00 O ATOM 549 CB MET A 46 19.644 -40.082 22.230 1.00 0.00 C ATOM 550 CG MET A 46 18.889 -40.324 20.920 1.00 0.00 C ATOM 551 SD MET A 46 18.340 -38.733 20.243 1.00 0.00 S ATOM 552 CE MET A 46 19.713 -38.423 19.099 1.00 0.00 C ATOM 0 H MET A 46 17.306 -40.472 22.986 1.00 0.00 H new ATOM 0 HA MET A 46 19.717 -42.114 23.007 1.00 0.00 H new ATOM 0 HB2 MET A 46 19.405 -39.092 22.618 1.00 0.00 H new ATOM 0 HB3 MET A 46 20.718 -40.102 22.048 1.00 0.00 H new ATOM 0 HG2 MET A 46 19.534 -40.834 20.204 1.00 0.00 H new ATOM 0 HG3 MET A 46 18.031 -40.973 21.096 1.00 0.00 H new ATOM 0 HE1 MET A 46 20.188 -37.475 19.349 1.00 0.00 H new ATOM 0 HE2 MET A 46 20.444 -39.228 19.181 1.00 0.00 H new ATOM 0 HE3 MET A 46 19.333 -38.380 18.078 1.00 0.00 H new ATOM 562 N LYS A 47 19.182 -39.671 25.192 1.00 0.00 N ATOM 563 CA LYS A 47 19.593 -39.093 26.486 1.00 0.00 C ATOM 564 C LYS A 47 19.378 -40.002 27.709 1.00 0.00 C ATOM 565 O LYS A 47 20.215 -40.056 28.609 1.00 0.00 O ATOM 566 CB LYS A 47 18.791 -37.819 26.724 1.00 0.00 C ATOM 567 CG LYS A 47 19.187 -36.746 25.711 1.00 0.00 C ATOM 568 CD LYS A 47 18.473 -35.442 26.074 1.00 0.00 C ATOM 569 CE LYS A 47 18.772 -34.367 25.030 1.00 0.00 C ATOM 570 NZ LYS A 47 18.018 -33.131 25.373 1.00 0.00 N ATOM 0 H LYS A 47 18.390 -39.196 24.759 1.00 0.00 H new ATOM 0 HA LYS A 47 20.667 -38.926 26.402 1.00 0.00 H new ATOM 0 HB2 LYS A 47 17.725 -38.031 26.641 1.00 0.00 H new ATOM 0 HB3 LYS A 47 18.966 -37.455 27.736 1.00 0.00 H new ATOM 0 HG2 LYS A 47 20.267 -36.600 25.718 1.00 0.00 H new ATOM 0 HG3 LYS A 47 18.914 -37.059 24.703 1.00 0.00 H new ATOM 0 HD2 LYS A 47 17.398 -35.612 26.134 1.00 0.00 H new ATOM 0 HD3 LYS A 47 18.797 -35.103 27.058 1.00 0.00 H new ATOM 0 HE2 LYS A 47 19.842 -34.159 25.001 1.00 0.00 H new ATOM 0 HE3 LYS A 47 18.488 -34.717 24.038 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 18.217 -32.395 24.666 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 16.999 -33.337 25.380 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 18.310 -32.796 26.313 1.00 0.00 H new ATOM 584 N ASP A 48 18.235 -40.652 27.765 1.00 0.00 N ATOM 585 CA ASP A 48 17.874 -41.491 28.910 1.00 0.00 C ATOM 586 C ASP A 48 18.910 -42.577 29.247 1.00 0.00 C ATOM 587 O ASP A 48 18.988 -43.030 30.393 1.00 0.00 O ATOM 588 CB ASP A 48 16.541 -42.146 28.591 1.00 0.00 C ATOM 589 CG ASP A 48 16.015 -42.906 29.797 1.00 0.00 C ATOM 590 OD1 ASP A 48 15.836 -42.288 30.830 1.00 0.00 O ATOM 591 OD2 ASP A 48 15.790 -44.097 29.668 1.00 0.00 O ATOM 0 H ASP A 48 17.529 -40.621 27.030 1.00 0.00 H new ATOM 0 HA ASP A 48 17.826 -40.849 29.789 1.00 0.00 H new ATOM 0 HB2 ASP A 48 15.819 -41.386 28.290 1.00 0.00 H new ATOM 0 HB3 ASP A 48 16.657 -42.827 27.748 1.00 0.00 H new ATOM 596 N CYS A 49 19.667 -43.026 28.255 1.00 0.00 N ATOM 597 CA CYS A 49 20.646 -44.100 28.468 1.00 0.00 C ATOM 598 C CYS A 49 22.053 -43.568 28.716 1.00 0.00 C ATOM 599 O CYS A 49 22.333 -42.393 28.492 1.00 0.00 O ATOM 600 CB CYS A 49 20.600 -45.016 27.250 1.00 0.00 C ATOM 601 SG CYS A 49 22.114 -45.992 27.039 1.00 0.00 S ATOM 0 H CYS A 49 19.628 -42.671 27.300 1.00 0.00 H new ATOM 0 HA CYS A 49 20.385 -44.654 29.370 1.00 0.00 H new ATOM 0 HB2 CYS A 49 19.749 -45.691 27.342 1.00 0.00 H new ATOM 0 HB3 CYS A 49 20.435 -44.415 26.356 1.00 0.00 H new ATOM 0 HG CYS A 49 23.143 -45.198 27.019 1.00 0.00 H new ATOM 606 N THR A 50 22.930 -44.439 29.214 1.00 0.00 N ATOM 607 CA THR A 50 24.304 -44.038 29.523 1.00 0.00 C ATOM 608 C THR A 50 25.018 -43.530 28.287 1.00 0.00 C ATOM 609 O THR A 50 25.966 -44.157 27.813 1.00 0.00 O ATOM 610 CB THR A 50 25.106 -45.215 30.074 1.00 0.00 C ATOM 611 OG1 THR A 50 25.114 -46.270 29.121 1.00 0.00 O ATOM 612 CG2 THR A 50 24.482 -45.712 31.378 1.00 0.00 C ATOM 0 H THR A 50 22.718 -45.417 29.411 1.00 0.00 H new ATOM 0 HA THR A 50 24.239 -43.245 30.268 1.00 0.00 H new ATOM 0 HB THR A 50 26.127 -44.889 30.270 1.00 0.00 H new ATOM 0 HG1 THR A 50 25.627 -45.995 28.333 1.00 0.00 H new ATOM 0 HG21 THR A 50 25.062 -46.551 31.762 1.00 0.00 H new ATOM 0 HG22 THR A 50 24.481 -44.906 32.111 1.00 0.00 H new ATOM 0 HG23 THR A 50 23.457 -46.034 31.192 1.00 0.00 H new