USER MOD reduce.3.24.130724 H: found=0, std=0, add=294, rem=0, adj=12 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 -165:sc= -22.2! USER MOD Set 1.2: A 39 CYS SG : rot -132:sc= -8.1! USER MOD Set 1.3: A 44 HIS : no HE2:sc= -17.8! C(o=-54!,f=-59!) USER MOD Set 1.4: A 49 CYS SG : rot -51:sc= -5.67! USER MOD Set 2.1: A 15 CYS SG : rot -68:sc= -15.7! USER MOD Set 2.2: A 18 CYS SG : rot -100:sc= -9.64! USER MOD Set 2.3: A 23 HIS :FLIP no HD1:sc= -14.5! C(o=-47!,f=-45!) USER MOD Set 2.4: A 28 CYS SG : rot 84:sc= -5.33! USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= -1.53 X(o=-1.5,f=-1.9) 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= -0.0776 K(o=-0.078,f=-1.7!) 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+ -158:sc= 0 (180deg=-0.298) USER MOD Single : A 45 GLN : amide:sc= -0.0573 X(o=-0.057,f=-0.27) USER MOD Single : A 46 MET CE :methyl -130:sc= -2.19 (180deg=-3.14) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 THR OG1 : rot -68:sc= 0.592 USER MOD ----------------------------------------------------------------- ATOM 39 N VAL A 13 21.243 -30.017 8.783 1.00 0.00 N ATOM 40 CA VAL A 13 21.750 -30.948 9.795 1.00 0.00 C ATOM 41 C VAL A 13 21.635 -32.385 9.296 1.00 0.00 C ATOM 42 O VAL A 13 20.566 -32.805 8.864 1.00 0.00 O ATOM 43 CB VAL A 13 20.949 -30.810 11.102 1.00 0.00 C ATOM 44 CG1 VAL A 13 19.444 -30.939 10.824 1.00 0.00 C ATOM 45 CG2 VAL A 13 21.368 -31.914 12.076 1.00 0.00 C ATOM 0 HA VAL A 13 22.796 -30.707 9.982 1.00 0.00 H new ATOM 0 HB VAL A 13 21.152 -29.830 11.533 1.00 0.00 H new ATOM 0 HG11 VAL A 13 18.892 -30.839 11.758 1.00 0.00 H new ATOM 0 HG12 VAL A 13 19.133 -30.155 10.133 1.00 0.00 H new ATOM 0 HG13 VAL A 13 19.238 -31.914 10.383 1.00 0.00 H new ATOM 0 HG21 VAL A 13 20.801 -31.817 13.002 1.00 0.00 H new ATOM 0 HG22 VAL A 13 21.169 -32.888 11.629 1.00 0.00 H new ATOM 0 HG23 VAL A 13 22.433 -31.824 12.291 1.00 0.00 H new ATOM 55 N LYS A 14 22.721 -33.152 9.379 1.00 0.00 N ATOM 56 CA LYS A 14 22.662 -34.541 8.943 1.00 0.00 C ATOM 57 C LYS A 14 21.891 -35.333 9.991 1.00 0.00 C ATOM 58 O LYS A 14 21.981 -35.034 11.181 1.00 0.00 O ATOM 59 CB LYS A 14 24.070 -35.126 8.771 1.00 0.00 C ATOM 60 CG LYS A 14 24.777 -34.406 7.622 1.00 0.00 C ATOM 61 CD LYS A 14 26.177 -34.986 7.417 1.00 0.00 C ATOM 62 CE LYS A 14 26.860 -34.246 6.264 1.00 0.00 C ATOM 63 NZ LYS A 14 28.197 -34.848 6.000 1.00 0.00 N ATOM 0 H LYS A 14 23.627 -32.845 9.734 1.00 0.00 H new ATOM 0 HA LYS A 14 22.163 -34.599 7.976 1.00 0.00 H new ATOM 0 HB2 LYS A 14 24.640 -35.011 9.693 1.00 0.00 H new ATOM 0 HB3 LYS A 14 24.010 -36.195 8.564 1.00 0.00 H new ATOM 0 HG2 LYS A 14 24.195 -34.509 6.706 1.00 0.00 H new ATOM 0 HG3 LYS A 14 24.845 -33.340 7.838 1.00 0.00 H new ATOM 0 HD2 LYS A 14 26.764 -34.884 8.330 1.00 0.00 H new ATOM 0 HD3 LYS A 14 26.114 -36.051 7.196 1.00 0.00 H new ATOM 0 HE2 LYS A 14 26.242 -34.302 5.368 1.00 0.00 H new ATOM 0 HE3 LYS A 14 26.969 -33.190 6.511 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 28.657 -34.342 5.216 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 28.786 -34.773 6.854 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 28.082 -35.850 5.745 1.00 0.00 H new ATOM 77 N CYS A 15 21.114 -36.319 9.564 1.00 0.00 N ATOM 78 CA CYS A 15 20.330 -37.087 10.520 1.00 0.00 C ATOM 79 C CYS A 15 21.208 -38.120 11.232 1.00 0.00 C ATOM 80 O CYS A 15 22.204 -38.596 10.685 1.00 0.00 O ATOM 81 CB CYS A 15 19.101 -37.753 9.860 1.00 0.00 C ATOM 82 SG CYS A 15 19.364 -38.064 8.086 1.00 0.00 S ATOM 0 H CYS A 15 21.011 -36.601 8.589 1.00 0.00 H new ATOM 0 HA CYS A 15 19.948 -36.390 11.266 1.00 0.00 H new ATOM 0 HB2 CYS A 15 18.884 -38.694 10.365 1.00 0.00 H new ATOM 0 HB3 CYS A 15 18.228 -37.113 9.990 1.00 0.00 H new ATOM 0 HG CYS A 15 19.428 -36.931 7.452 1.00 0.00 H new ATOM 87 N PHE A 16 20.845 -38.424 12.477 1.00 0.00 N ATOM 88 CA PHE A 16 21.615 -39.365 13.299 1.00 0.00 C ATOM 89 C PHE A 16 21.699 -40.752 12.680 1.00 0.00 C ATOM 90 O PHE A 16 22.758 -41.379 12.697 1.00 0.00 O ATOM 91 CB PHE A 16 20.969 -39.519 14.694 1.00 0.00 C ATOM 92 CG PHE A 16 21.457 -38.447 15.647 1.00 0.00 C ATOM 93 CD1 PHE A 16 22.828 -38.318 15.920 1.00 0.00 C ATOM 94 CD2 PHE A 16 20.538 -37.583 16.266 1.00 0.00 C ATOM 95 CE1 PHE A 16 23.273 -37.331 16.807 1.00 0.00 C ATOM 96 CE2 PHE A 16 20.988 -36.601 17.151 1.00 0.00 C ATOM 97 CZ PHE A 16 22.352 -36.476 17.420 1.00 0.00 C ATOM 0 H PHE A 16 20.024 -38.035 12.941 1.00 0.00 H new ATOM 0 HA PHE A 16 22.619 -38.946 13.371 1.00 0.00 H new ATOM 0 HB2 PHE A 16 19.884 -39.462 14.603 1.00 0.00 H new ATOM 0 HB3 PHE A 16 21.204 -40.503 15.099 1.00 0.00 H new ATOM 0 HD1 PHE A 16 23.538 -38.979 15.446 1.00 0.00 H new ATOM 0 HD2 PHE A 16 19.483 -37.678 16.057 1.00 0.00 H new ATOM 0 HE1 PHE A 16 24.327 -37.230 17.018 1.00 0.00 H new ATOM 0 HE2 PHE A 16 20.281 -35.938 17.627 1.00 0.00 H new ATOM 0 HZ PHE A 16 22.697 -35.716 18.105 1.00 0.00 H new ATOM 107 N ASN A 17 20.573 -41.260 12.207 1.00 0.00 N ATOM 108 CA ASN A 17 20.536 -42.618 11.673 1.00 0.00 C ATOM 109 C ASN A 17 20.246 -42.699 10.177 1.00 0.00 C ATOM 110 O ASN A 17 20.328 -43.780 9.598 1.00 0.00 O ATOM 111 CB ASN A 17 19.463 -43.374 12.437 1.00 0.00 C ATOM 112 CG ASN A 17 19.210 -44.746 11.815 1.00 0.00 C ATOM 113 OD1 ASN A 17 18.060 -45.115 11.578 1.00 0.00 O ATOM 114 ND2 ASN A 17 20.219 -45.530 11.538 1.00 0.00 N ATOM 0 H ASN A 17 19.682 -40.764 12.180 1.00 0.00 H new ATOM 0 HA ASN A 17 21.529 -43.050 11.800 1.00 0.00 H new ATOM 0 HB2 ASN A 17 19.768 -43.493 13.477 1.00 0.00 H new ATOM 0 HB3 ASN A 17 18.539 -42.796 12.440 1.00 0.00 H new ATOM 0 HD21 ASN A 17 20.053 -46.448 11.125 1.00 0.00 H new ATOM 0 HD22 ASN A 17 21.172 -45.224 11.735 1.00 0.00 H new ATOM 121 N CYS A 18 19.891 -41.589 9.552 1.00 0.00 N ATOM 122 CA CYS A 18 19.579 -41.617 8.124 1.00 0.00 C ATOM 123 C CYS A 18 20.678 -40.928 7.300 1.00 0.00 C ATOM 124 O CYS A 18 20.941 -41.319 6.163 1.00 0.00 O ATOM 125 CB CYS A 18 18.215 -40.960 7.884 1.00 0.00 C ATOM 126 SG CYS A 18 17.426 -40.576 9.483 1.00 0.00 S ATOM 0 H CYS A 18 19.811 -40.673 9.995 1.00 0.00 H new ATOM 0 HA CYS A 18 19.534 -42.655 7.795 1.00 0.00 H new ATOM 0 HB2 CYS A 18 18.338 -40.048 7.300 1.00 0.00 H new ATOM 0 HB3 CYS A 18 17.577 -41.626 7.304 1.00 0.00 H new ATOM 0 HG CYS A 18 16.545 -41.490 9.763 1.00 0.00 H new ATOM 131 N GLY A 19 21.335 -39.923 7.884 1.00 0.00 N ATOM 132 CA GLY A 19 22.423 -39.216 7.201 1.00 0.00 C ATOM 133 C GLY A 19 21.944 -38.027 6.356 1.00 0.00 C ATOM 134 O GLY A 19 22.649 -37.023 6.254 1.00 0.00 O ATOM 0 H GLY A 19 21.134 -39.581 8.824 1.00 0.00 H new ATOM 0 HA2 GLY A 19 23.137 -38.860 7.944 1.00 0.00 H new ATOM 0 HA3 GLY A 19 22.955 -39.918 6.558 1.00 0.00 H new ATOM 138 N LYS A 20 20.764 -38.128 5.748 1.00 0.00 N ATOM 139 CA LYS A 20 20.259 -37.033 4.924 1.00 0.00 C ATOM 140 C LYS A 20 20.006 -35.794 5.787 1.00 0.00 C ATOM 141 O LYS A 20 19.640 -35.903 6.954 1.00 0.00 O ATOM 142 CB LYS A 20 18.965 -37.442 4.213 1.00 0.00 C ATOM 143 CG LYS A 20 18.495 -36.290 3.317 1.00 0.00 C ATOM 144 CD LYS A 20 17.202 -36.681 2.597 1.00 0.00 C ATOM 145 CE LYS A 20 16.763 -35.532 1.684 1.00 0.00 C ATOM 146 NZ LYS A 20 15.470 -35.879 1.029 1.00 0.00 N ATOM 0 H LYS A 20 20.150 -38.940 5.808 1.00 0.00 H new ATOM 0 HA LYS A 20 21.012 -36.798 4.172 1.00 0.00 H new ATOM 0 HB2 LYS A 20 19.132 -38.338 3.615 1.00 0.00 H new ATOM 0 HB3 LYS A 20 18.195 -37.686 4.945 1.00 0.00 H new ATOM 0 HG2 LYS A 20 18.330 -35.395 3.917 1.00 0.00 H new ATOM 0 HG3 LYS A 20 19.268 -36.047 2.588 1.00 0.00 H new ATOM 0 HD2 LYS A 20 17.358 -37.587 2.011 1.00 0.00 H new ATOM 0 HD3 LYS A 20 16.420 -36.902 3.324 1.00 0.00 H new ATOM 0 HE2 LYS A 20 16.654 -34.615 2.263 1.00 0.00 H new ATOM 0 HE3 LYS A 20 17.526 -35.343 0.928 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 15.174 -35.098 0.410 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 15.589 -36.743 0.463 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 14.744 -36.038 1.756 1.00 0.00 H new ATOM 160 N GLU A 21 20.225 -34.613 5.216 1.00 0.00 N ATOM 161 CA GLU A 21 20.031 -33.370 5.967 1.00 0.00 C ATOM 162 C GLU A 21 18.629 -32.793 5.754 1.00 0.00 C ATOM 163 O GLU A 21 17.785 -33.404 5.097 1.00 0.00 O ATOM 164 CB GLU A 21 21.079 -32.319 5.569 1.00 0.00 C ATOM 165 CG GLU A 21 22.356 -33.003 5.054 1.00 0.00 C ATOM 166 CD GLU A 21 23.581 -32.141 5.357 1.00 0.00 C ATOM 167 OE1 GLU A 21 23.404 -31.053 5.881 1.00 0.00 O ATOM 168 OE2 GLU A 21 24.678 -32.583 5.060 1.00 0.00 O ATOM 0 H GLU A 21 20.532 -34.487 4.251 1.00 0.00 H new ATOM 0 HA GLU A 21 20.148 -33.616 7.022 1.00 0.00 H new ATOM 0 HB2 GLU A 21 20.673 -31.665 4.797 1.00 0.00 H new ATOM 0 HB3 GLU A 21 21.317 -31.690 6.427 1.00 0.00 H new ATOM 0 HG2 GLU A 21 22.467 -33.981 5.523 1.00 0.00 H new ATOM 0 HG3 GLU A 21 22.278 -33.171 3.980 1.00 0.00 H new ATOM 175 N GLY A 22 18.397 -31.601 6.314 1.00 0.00 N ATOM 176 CA GLY A 22 17.103 -30.927 6.187 1.00 0.00 C ATOM 177 C GLY A 22 16.079 -31.443 7.205 1.00 0.00 C ATOM 178 O GLY A 22 14.885 -31.178 7.070 1.00 0.00 O ATOM 0 H GLY A 22 19.088 -31.085 6.858 1.00 0.00 H new ATOM 0 HA2 GLY A 22 17.239 -29.854 6.323 1.00 0.00 H new ATOM 0 HA3 GLY A 22 16.716 -31.074 5.179 1.00 0.00 H new ATOM 182 N HIS A 23 16.546 -32.186 8.211 1.00 0.00 N ATOM 183 CA HIS A 23 15.648 -32.739 9.232 1.00 0.00 C ATOM 184 C HIS A 23 16.460 -33.511 10.279 1.00 0.00 C ATOM 185 O HIS A 23 17.681 -33.388 10.330 1.00 0.00 O ATOM 186 CB HIS A 23 14.672 -33.710 8.570 1.00 0.00 C ATOM 187 CG HIS A 23 15.408 -35.000 8.366 1.00 0.00 C ATOM 188 ND1 HIS A 23 15.507 -36.131 9.133 1.00 0.00 N flip ATOM 189 CD2 HIS A 23 16.282 -35.178 7.313 1.00 0.00 C flip ATOM 190 CE1 HIS A 23 16.436 -36.989 8.585 1.00 0.00 C flip ATOM 191 NE2 HIS A 23 16.871 -36.370 7.483 1.00 0.00 N flip ATOM 0 H HIS A 23 17.531 -32.418 8.342 1.00 0.00 H new ATOM 0 HA HIS A 23 15.109 -31.921 9.711 1.00 0.00 H new ATOM 0 HB2 HIS A 23 13.794 -33.862 9.198 1.00 0.00 H new ATOM 0 HB3 HIS A 23 14.319 -33.313 7.618 1.00 0.00 H new ATOM 0 HD2 HIS A 23 16.459 -34.486 6.503 1.00 0.00 H new ATOM 0 HE1 HIS A 23 16.745 -37.952 8.964 1.00 0.00 H new ATOM 0 HE2 HIS A 23 17.568 -36.758 6.847 1.00 0.00 H new ATOM 199 N THR A 24 15.787 -34.331 11.093 1.00 0.00 N ATOM 200 CA THR A 24 16.499 -35.127 12.096 1.00 0.00 C ATOM 201 C THR A 24 15.894 -36.545 12.254 1.00 0.00 C ATOM 202 O THR A 24 14.675 -36.727 12.217 1.00 0.00 O ATOM 203 CB THR A 24 16.508 -34.384 13.435 1.00 0.00 C ATOM 204 OG1 THR A 24 15.370 -33.532 13.496 1.00 0.00 O ATOM 205 CG2 THR A 24 17.799 -33.559 13.552 1.00 0.00 C ATOM 0 H THR A 24 14.775 -34.459 11.079 1.00 0.00 H new ATOM 0 HA THR A 24 17.525 -35.261 11.752 1.00 0.00 H new ATOM 0 HB THR A 24 16.470 -35.095 14.260 1.00 0.00 H new ATOM 0 HG1 THR A 24 15.366 -33.053 14.351 1.00 0.00 H new ATOM 0 HG21 THR A 24 17.807 -33.029 14.505 1.00 0.00 H new ATOM 0 HG22 THR A 24 18.661 -34.223 13.499 1.00 0.00 H new ATOM 0 HG23 THR A 24 17.845 -32.838 12.736 1.00 0.00 H new ATOM 213 N ALA A 25 16.784 -37.530 12.423 1.00 0.00 N ATOM 214 CA ALA A 25 16.431 -38.956 12.579 1.00 0.00 C ATOM 215 C ALA A 25 14.933 -39.283 12.478 1.00 0.00 C ATOM 216 O ALA A 25 14.516 -40.001 11.569 1.00 0.00 O ATOM 217 CB ALA A 25 16.967 -39.480 13.918 1.00 0.00 C ATOM 0 H ALA A 25 17.789 -37.361 12.457 1.00 0.00 H new ATOM 0 HA ALA A 25 16.899 -39.454 11.730 1.00 0.00 H new ATOM 0 HB1 ALA A 25 16.704 -40.532 14.028 1.00 0.00 H new ATOM 0 HB2 ALA A 25 18.051 -39.372 13.943 1.00 0.00 H new ATOM 0 HB3 ALA A 25 16.527 -38.908 14.735 1.00 0.00 H new ATOM 223 N ARG A 26 14.140 -38.826 13.442 1.00 0.00 N ATOM 224 CA ARG A 26 12.712 -39.161 13.469 1.00 0.00 C ATOM 225 C ARG A 26 11.970 -38.734 12.202 1.00 0.00 C ATOM 226 O ARG A 26 11.140 -39.479 11.681 1.00 0.00 O ATOM 227 CB ARG A 26 12.055 -38.528 14.704 1.00 0.00 C ATOM 228 CG ARG A 26 12.092 -37.000 14.601 1.00 0.00 C ATOM 229 CD ARG A 26 11.634 -36.395 15.928 1.00 0.00 C ATOM 230 NE ARG A 26 11.777 -34.943 15.903 1.00 0.00 N ATOM 231 CZ ARG A 26 11.422 -34.203 16.948 1.00 0.00 C ATOM 232 NH1 ARG A 26 10.897 -34.772 17.997 1.00 0.00 N ATOM 233 NH2 ARG A 26 11.596 -32.909 16.925 1.00 0.00 N ATOM 0 H ARG A 26 14.452 -38.230 14.208 1.00 0.00 H new ATOM 0 HA ARG A 26 12.641 -40.248 13.519 1.00 0.00 H new ATOM 0 HB2 ARG A 26 11.023 -38.869 14.790 1.00 0.00 H new ATOM 0 HB3 ARG A 26 12.574 -38.851 15.606 1.00 0.00 H new ATOM 0 HG2 ARG A 26 13.101 -36.664 14.364 1.00 0.00 H new ATOM 0 HG3 ARG A 26 11.445 -36.662 13.791 1.00 0.00 H new ATOM 0 HD2 ARG A 26 10.594 -36.661 16.116 1.00 0.00 H new ATOM 0 HD3 ARG A 26 12.222 -36.810 16.746 1.00 0.00 H new ATOM 0 HE ARG A 26 12.155 -34.489 15.071 1.00 0.00 H new ATOM 0 HH11 ARG A 26 10.760 -35.783 18.014 1.00 0.00 H new ATOM 0 HH12 ARG A 26 10.624 -34.207 18.801 1.00 0.00 H new ATOM 0 HH21 ARG A 26 12.005 -32.464 16.104 1.00 0.00 H new ATOM 0 HH22 ARG A 26 11.323 -32.343 17.729 1.00 0.00 H new ATOM 247 N ASN A 27 12.256 -37.539 11.719 1.00 0.00 N ATOM 248 CA ASN A 27 11.597 -37.020 10.524 1.00 0.00 C ATOM 249 C ASN A 27 11.965 -37.802 9.260 1.00 0.00 C ATOM 250 O ASN A 27 11.123 -38.009 8.387 1.00 0.00 O ATOM 251 CB ASN A 27 11.971 -35.553 10.353 1.00 0.00 C ATOM 252 CG ASN A 27 11.287 -34.716 11.428 1.00 0.00 C ATOM 253 OD1 ASN A 27 10.251 -35.115 11.965 1.00 0.00 O ATOM 254 ND2 ASN A 27 11.818 -33.582 11.793 1.00 0.00 N ATOM 0 H ASN A 27 12.940 -36.905 12.133 1.00 0.00 H new ATOM 0 HA ASN A 27 10.521 -37.131 10.661 1.00 0.00 H new ATOM 0 HB2 ASN A 27 13.052 -35.434 10.420 1.00 0.00 H new ATOM 0 HB3 ASN A 27 11.673 -35.205 9.364 1.00 0.00 H new ATOM 0 HD21 ASN A 27 11.376 -33.024 12.524 1.00 0.00 H new ATOM 0 HD22 ASN A 27 12.675 -33.253 11.348 1.00 0.00 H new ATOM 261 N CYS A 28 13.228 -38.202 9.150 1.00 0.00 N ATOM 262 CA CYS A 28 13.691 -38.921 7.962 1.00 0.00 C ATOM 263 C CYS A 28 12.750 -40.069 7.619 1.00 0.00 C ATOM 264 O CYS A 28 12.337 -40.833 8.493 1.00 0.00 O ATOM 265 CB CYS A 28 15.107 -39.479 8.164 1.00 0.00 C ATOM 266 SG CYS A 28 16.021 -39.475 6.576 1.00 0.00 S ATOM 0 H CYS A 28 13.944 -38.044 9.859 1.00 0.00 H new ATOM 0 HA CYS A 28 13.704 -38.205 7.140 1.00 0.00 H new ATOM 0 HB2 CYS A 28 15.641 -38.879 8.901 1.00 0.00 H new ATOM 0 HB3 CYS A 28 15.053 -40.494 8.558 1.00 0.00 H new ATOM 0 HG CYS A 28 16.544 -38.301 6.379 1.00 0.00 H new ATOM 271 N ARG A 29 12.432 -40.192 6.338 1.00 0.00 N ATOM 272 CA ARG A 29 11.556 -41.257 5.876 1.00 0.00 C ATOM 273 C ARG A 29 12.224 -42.606 6.098 1.00 0.00 C ATOM 274 O ARG A 29 11.588 -43.569 6.527 1.00 0.00 O ATOM 275 CB ARG A 29 11.273 -41.074 4.387 1.00 0.00 C ATOM 276 CG ARG A 29 10.409 -39.828 4.177 1.00 0.00 C ATOM 277 CD ARG A 29 10.208 -39.595 2.679 1.00 0.00 C ATOM 278 NE ARG A 29 9.463 -40.705 2.087 1.00 0.00 N ATOM 279 CZ ARG A 29 9.278 -40.785 0.775 1.00 0.00 C ATOM 280 NH1 ARG A 29 9.699 -39.828 -0.006 1.00 0.00 N ATOM 281 NH2 ARG A 29 8.659 -41.816 0.269 1.00 0.00 N ATOM 0 H ARG A 29 12.767 -39.569 5.603 1.00 0.00 H new ATOM 0 HA ARG A 29 10.621 -41.219 6.435 1.00 0.00 H new ATOM 0 HB2 ARG A 29 12.210 -40.976 3.838 1.00 0.00 H new ATOM 0 HB3 ARG A 29 10.763 -41.953 3.993 1.00 0.00 H new ATOM 0 HG2 ARG A 29 9.445 -39.954 4.669 1.00 0.00 H new ATOM 0 HG3 ARG A 29 10.887 -38.960 4.630 1.00 0.00 H new ATOM 0 HD2 ARG A 29 9.670 -38.661 2.519 1.00 0.00 H new ATOM 0 HD3 ARG A 29 11.175 -39.494 2.187 1.00 0.00 H new ATOM 0 HE ARG A 29 9.079 -41.430 2.693 1.00 0.00 H new ATOM 0 HH11 ARG A 29 10.171 -39.016 0.391 1.00 0.00 H new ATOM 0 HH12 ARG A 29 9.556 -39.892 -1.014 1.00 0.00 H new ATOM 0 HH21 ARG A 29 8.319 -42.558 0.881 1.00 0.00 H new ATOM 0 HH22 ARG A 29 8.515 -41.880 -0.739 1.00 0.00 H new ATOM 295 N ALA A 30 13.519 -42.658 5.806 1.00 0.00 N ATOM 296 CA ALA A 30 14.289 -43.889 5.976 1.00 0.00 C ATOM 297 C ALA A 30 13.938 -44.548 7.305 1.00 0.00 C ATOM 298 O ALA A 30 13.288 -43.944 8.160 1.00 0.00 O ATOM 299 CB ALA A 30 15.796 -43.591 5.906 1.00 0.00 C ATOM 0 H ALA A 30 14.057 -41.867 5.452 1.00 0.00 H new ATOM 0 HA ALA A 30 14.035 -44.576 5.168 1.00 0.00 H new ATOM 0 HB1 ALA A 30 16.356 -44.517 6.034 1.00 0.00 H new ATOM 0 HB2 ALA A 30 16.036 -43.153 4.937 1.00 0.00 H new ATOM 0 HB3 ALA A 30 16.066 -42.891 6.697 1.00 0.00 H new ATOM 305 N PRO A 31 14.344 -45.774 7.480 1.00 0.00 N ATOM 306 CA PRO A 31 14.059 -46.552 8.720 1.00 0.00 C ATOM 307 C PRO A 31 14.795 -45.992 9.941 1.00 0.00 C ATOM 308 O PRO A 31 15.913 -45.490 9.829 1.00 0.00 O ATOM 309 CB PRO A 31 14.525 -47.970 8.366 1.00 0.00 C ATOM 310 CG PRO A 31 15.558 -47.785 7.305 1.00 0.00 C ATOM 311 CD PRO A 31 15.131 -46.552 6.511 1.00 0.00 C ATOM 0 HA PRO A 31 13.008 -46.512 9.006 1.00 0.00 H new ATOM 0 HB2 PRO A 31 14.940 -48.478 9.237 1.00 0.00 H new ATOM 0 HB3 PRO A 31 13.696 -48.580 8.007 1.00 0.00 H new ATOM 0 HG2 PRO A 31 16.546 -47.644 7.743 1.00 0.00 H new ATOM 0 HG3 PRO A 31 15.617 -48.662 6.661 1.00 0.00 H new ATOM 0 HD2 PRO A 31 15.992 -45.990 6.150 1.00 0.00 H new ATOM 0 HD3 PRO A 31 14.538 -46.823 5.638 1.00 0.00 H new ATOM 319 N ARG A 32 14.151 -46.077 11.104 1.00 0.00 N ATOM 320 CA ARG A 32 14.733 -45.573 12.342 1.00 0.00 C ATOM 321 C ARG A 32 15.607 -46.630 13.008 1.00 0.00 C ATOM 322 O ARG A 32 15.470 -47.824 12.742 1.00 0.00 O ATOM 323 CB ARG A 32 13.618 -45.150 13.300 1.00 0.00 C ATOM 324 CG ARG A 32 12.917 -43.913 12.740 1.00 0.00 C ATOM 325 CD ARG A 32 11.747 -43.524 13.643 1.00 0.00 C ATOM 326 NE ARG A 32 11.086 -42.335 13.117 1.00 0.00 N ATOM 327 CZ ARG A 32 9.908 -41.937 13.580 1.00 0.00 C ATOM 328 NH1 ARG A 32 9.280 -42.648 14.476 1.00 0.00 N ATOM 329 NH2 ARG A 32 9.373 -40.839 13.124 1.00 0.00 N ATOM 0 H ARG A 32 13.225 -46.491 11.212 1.00 0.00 H new ATOM 0 HA ARG A 32 15.359 -44.714 12.101 1.00 0.00 H new ATOM 0 HB2 ARG A 32 12.902 -45.963 13.426 1.00 0.00 H new ATOM 0 HB3 ARG A 32 14.031 -44.934 14.285 1.00 0.00 H new ATOM 0 HG2 ARG A 32 13.623 -43.086 12.668 1.00 0.00 H new ATOM 0 HG3 ARG A 32 12.558 -44.114 11.731 1.00 0.00 H new ATOM 0 HD2 ARG A 32 11.036 -44.348 13.706 1.00 0.00 H new ATOM 0 HD3 ARG A 32 12.105 -43.334 14.655 1.00 0.00 H new ATOM 0 HE ARG A 32 11.539 -41.798 12.377 1.00 0.00 H new ATOM 0 HH11 ARG A 32 9.695 -43.513 14.823 1.00 0.00 H new ATOM 0 HH12 ARG A 32 8.375 -42.339 14.830 1.00 0.00 H new ATOM 0 HH21 ARG A 32 9.860 -40.291 12.415 1.00 0.00 H new ATOM 0 HH22 ARG A 32 8.468 -40.528 13.476 1.00 0.00 H new ATOM 343 N LYS A 33 16.501 -46.178 13.882 1.00 0.00 N ATOM 344 CA LYS A 33 17.391 -47.081 14.597 1.00 0.00 C ATOM 345 C LYS A 33 16.630 -47.718 15.761 1.00 0.00 C ATOM 346 O LYS A 33 15.930 -47.027 16.498 1.00 0.00 O ATOM 347 CB LYS A 33 18.601 -46.309 15.131 1.00 0.00 C ATOM 348 CG LYS A 33 19.628 -47.288 15.694 1.00 0.00 C ATOM 349 CD LYS A 33 20.872 -46.519 16.128 1.00 0.00 C ATOM 350 CE LYS A 33 21.916 -47.496 16.663 1.00 0.00 C ATOM 351 NZ LYS A 33 23.128 -46.742 17.091 1.00 0.00 N ATOM 0 H LYS A 33 16.627 -45.192 14.111 1.00 0.00 H new ATOM 0 HA LYS A 33 17.741 -47.858 13.918 1.00 0.00 H new ATOM 0 HB2 LYS A 33 19.048 -45.717 14.332 1.00 0.00 H new ATOM 0 HB3 LYS A 33 18.286 -45.611 15.907 1.00 0.00 H new ATOM 0 HG2 LYS A 33 19.206 -47.828 16.542 1.00 0.00 H new ATOM 0 HG3 LYS A 33 19.890 -48.031 14.941 1.00 0.00 H new ATOM 0 HD2 LYS A 33 21.280 -45.961 15.285 1.00 0.00 H new ATOM 0 HD3 LYS A 33 20.612 -45.791 16.897 1.00 0.00 H new ATOM 0 HE2 LYS A 33 21.508 -48.057 17.504 1.00 0.00 H new ATOM 0 HE3 LYS A 33 22.179 -48.222 15.893 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 23.840 -47.407 17.456 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 23.521 -46.226 16.278 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 22.871 -46.066 17.838 1.00 0.00 H new ATOM 365 N LYS A 34 16.748 -49.031 15.920 1.00 0.00 N ATOM 366 CA LYS A 34 16.034 -49.713 16.998 1.00 0.00 C ATOM 367 C LYS A 34 16.512 -49.247 18.371 1.00 0.00 C ATOM 368 O LYS A 34 15.706 -49.052 19.280 1.00 0.00 O ATOM 369 CB LYS A 34 16.207 -51.227 16.879 1.00 0.00 C ATOM 370 CG LYS A 34 15.454 -51.716 15.643 1.00 0.00 C ATOM 371 CD LYS A 34 15.586 -53.233 15.523 1.00 0.00 C ATOM 372 CE LYS A 34 14.818 -53.705 14.290 1.00 0.00 C ATOM 373 NZ LYS A 34 14.927 -55.185 14.175 1.00 0.00 N ATOM 0 H LYS A 34 17.319 -49.637 15.330 1.00 0.00 H new ATOM 0 HA LYS A 34 14.978 -49.460 16.901 1.00 0.00 H new ATOM 0 HB2 LYS A 34 17.264 -51.481 16.801 1.00 0.00 H new ATOM 0 HB3 LYS A 34 15.826 -51.721 17.773 1.00 0.00 H new ATOM 0 HG2 LYS A 34 14.402 -51.438 15.713 1.00 0.00 H new ATOM 0 HG3 LYS A 34 15.852 -51.235 14.749 1.00 0.00 H new ATOM 0 HD2 LYS A 34 16.636 -53.514 15.442 1.00 0.00 H new ATOM 0 HD3 LYS A 34 15.194 -53.717 16.418 1.00 0.00 H new ATOM 0 HE2 LYS A 34 13.771 -53.411 14.366 1.00 0.00 H new ATOM 0 HE3 LYS A 34 15.218 -53.229 13.395 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 14.404 -55.507 13.336 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 15.928 -55.453 14.084 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 14.525 -55.630 15.025 1.00 0.00 H new ATOM 387 N GLY A 35 17.822 -49.080 18.524 1.00 0.00 N ATOM 388 CA GLY A 35 18.382 -48.648 19.802 1.00 0.00 C ATOM 389 C GLY A 35 18.686 -47.153 19.828 1.00 0.00 C ATOM 390 O GLY A 35 18.439 -46.439 18.859 1.00 0.00 O ATOM 0 H GLY A 35 18.511 -49.235 17.788 1.00 0.00 H new ATOM 0 HA2 GLY A 35 17.682 -48.888 20.602 1.00 0.00 H new ATOM 0 HA3 GLY A 35 19.297 -49.206 20.002 1.00 0.00 H new ATOM 394 N CYS A 36 19.221 -46.691 20.961 1.00 0.00 N ATOM 395 CA CYS A 36 19.552 -45.285 21.128 1.00 0.00 C ATOM 396 C CYS A 36 20.586 -44.853 20.086 1.00 0.00 C ATOM 397 O CYS A 36 21.576 -45.543 19.863 1.00 0.00 O ATOM 398 CB CYS A 36 20.080 -45.009 22.547 1.00 0.00 C ATOM 399 SG CYS A 36 21.191 -46.339 23.120 1.00 0.00 S ATOM 0 H CYS A 36 19.432 -47.274 21.771 1.00 0.00 H new ATOM 0 HA CYS A 36 18.642 -44.704 20.983 1.00 0.00 H new ATOM 0 HB2 CYS A 36 20.613 -44.058 22.559 1.00 0.00 H new ATOM 0 HB3 CYS A 36 19.241 -44.913 23.236 1.00 0.00 H new ATOM 0 HG CYS A 36 21.359 -46.240 24.405 1.00 0.00 H new ATOM 404 N TRP A 37 20.344 -43.715 19.442 1.00 0.00 N ATOM 405 CA TRP A 37 21.256 -43.216 18.417 1.00 0.00 C ATOM 406 C TRP A 37 22.618 -42.845 19.008 1.00 0.00 C ATOM 407 O TRP A 37 23.645 -43.395 18.610 1.00 0.00 O ATOM 408 CB TRP A 37 20.654 -41.975 17.752 1.00 0.00 C ATOM 409 CG TRP A 37 19.511 -42.341 16.853 1.00 0.00 C ATOM 410 CD1 TRP A 37 19.558 -43.259 15.862 1.00 0.00 C ATOM 411 CD2 TRP A 37 18.152 -41.794 16.832 1.00 0.00 C ATOM 412 NE1 TRP A 37 18.333 -43.285 15.225 1.00 0.00 N ATOM 413 CE2 TRP A 37 17.438 -42.411 15.785 1.00 0.00 C ATOM 414 CE3 TRP A 37 17.479 -40.831 17.604 1.00 0.00 C ATOM 415 CZ2 TRP A 37 16.113 -42.087 15.507 1.00 0.00 C ATOM 416 CZ3 TRP A 37 16.138 -40.499 17.329 1.00 0.00 C ATOM 417 CH2 TRP A 37 15.462 -41.130 16.279 1.00 0.00 C ATOM 0 H TRP A 37 19.530 -43.124 19.610 1.00 0.00 H new ATOM 0 HA TRP A 37 21.399 -44.011 17.686 1.00 0.00 H new ATOM 0 HB2 TRP A 37 20.309 -41.280 18.518 1.00 0.00 H new ATOM 0 HB3 TRP A 37 21.422 -41.459 17.176 1.00 0.00 H new ATOM 0 HD1 TRP A 37 20.412 -43.871 15.610 1.00 0.00 H new ATOM 0 HE1 TRP A 37 18.119 -43.886 14.429 1.00 0.00 H new ATOM 0 HE3 TRP A 37 17.995 -40.341 18.416 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 15.593 -42.576 14.696 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 15.632 -39.757 17.929 1.00 0.00 H new ATOM 0 HH2 TRP A 37 14.434 -40.874 16.068 1.00 0.00 H new ATOM 428 N LYS A 38 22.623 -41.900 19.944 1.00 0.00 N ATOM 429 CA LYS A 38 23.867 -41.454 20.564 1.00 0.00 C ATOM 430 C LYS A 38 24.531 -42.560 21.377 1.00 0.00 C ATOM 431 O LYS A 38 25.755 -42.681 21.397 1.00 0.00 O ATOM 432 CB LYS A 38 23.581 -40.271 21.486 1.00 0.00 C ATOM 433 CG LYS A 38 23.209 -39.045 20.647 1.00 0.00 C ATOM 434 CD LYS A 38 22.986 -37.840 21.565 1.00 0.00 C ATOM 435 CE LYS A 38 22.692 -36.601 20.720 1.00 0.00 C ATOM 436 NZ LYS A 38 22.471 -35.429 21.614 1.00 0.00 N ATOM 0 H LYS A 38 21.785 -41.431 20.288 1.00 0.00 H new ATOM 0 HA LYS A 38 24.547 -41.166 19.762 1.00 0.00 H new ATOM 0 HB2 LYS A 38 22.768 -40.517 22.169 1.00 0.00 H new ATOM 0 HB3 LYS A 38 24.456 -40.054 22.098 1.00 0.00 H new ATOM 0 HG2 LYS A 38 24.002 -38.828 19.932 1.00 0.00 H new ATOM 0 HG3 LYS A 38 22.306 -39.247 20.070 1.00 0.00 H new ATOM 0 HD2 LYS A 38 22.156 -38.035 22.244 1.00 0.00 H new ATOM 0 HD3 LYS A 38 23.869 -37.671 22.182 1.00 0.00 H new ATOM 0 HE2 LYS A 38 23.524 -36.404 20.043 1.00 0.00 H new ATOM 0 HE3 LYS A 38 21.811 -36.771 20.101 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 22.271 -34.586 21.038 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 21.664 -35.619 22.242 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 23.324 -35.263 22.186 1.00 0.00 H new ATOM 450 N CYS A 39 23.715 -43.324 22.089 1.00 0.00 N ATOM 451 CA CYS A 39 24.233 -44.386 22.968 1.00 0.00 C ATOM 452 C CYS A 39 24.232 -45.799 22.334 1.00 0.00 C ATOM 453 O CYS A 39 25.128 -46.595 22.616 1.00 0.00 O ATOM 454 CB CYS A 39 23.436 -44.398 24.288 1.00 0.00 C ATOM 455 SG CYS A 39 22.012 -43.264 24.197 1.00 0.00 S ATOM 0 H CYS A 39 22.699 -43.237 22.082 1.00 0.00 H new ATOM 0 HA CYS A 39 25.281 -44.146 23.149 1.00 0.00 H new ATOM 0 HB2 CYS A 39 23.088 -45.409 24.498 1.00 0.00 H new ATOM 0 HB3 CYS A 39 24.086 -44.107 25.113 1.00 0.00 H new ATOM 0 HG CYS A 39 21.978 -42.524 25.265 1.00 0.00 H new ATOM 460 N GLY A 40 23.247 -46.119 21.492 1.00 0.00 N ATOM 461 CA GLY A 40 23.193 -47.454 20.854 1.00 0.00 C ATOM 462 C GLY A 40 22.186 -48.409 21.527 1.00 0.00 C ATOM 463 O GLY A 40 21.329 -48.982 20.858 1.00 0.00 O ATOM 0 H GLY A 40 22.485 -45.492 21.234 1.00 0.00 H new ATOM 0 HA2 GLY A 40 22.927 -47.337 19.804 1.00 0.00 H new ATOM 0 HA3 GLY A 40 24.185 -47.904 20.883 1.00 0.00 H new ATOM 467 N LYS A 41 22.310 -48.584 22.845 1.00 0.00 N ATOM 468 CA LYS A 41 21.417 -49.481 23.611 1.00 0.00 C ATOM 469 C LYS A 41 19.951 -49.365 23.160 1.00 0.00 C ATOM 470 O LYS A 41 19.626 -48.563 22.289 1.00 0.00 O ATOM 471 CB LYS A 41 21.517 -49.168 25.110 1.00 0.00 C ATOM 472 CG LYS A 41 22.890 -49.589 25.636 1.00 0.00 C ATOM 473 CD LYS A 41 22.965 -49.310 27.137 1.00 0.00 C ATOM 474 CE LYS A 41 24.355 -49.678 27.658 1.00 0.00 C ATOM 475 NZ LYS A 41 24.445 -49.347 29.108 1.00 0.00 N ATOM 0 H LYS A 41 23.019 -48.119 23.412 1.00 0.00 H new ATOM 0 HA LYS A 41 21.745 -50.503 23.420 1.00 0.00 H new ATOM 0 HB2 LYS A 41 21.363 -48.102 25.279 1.00 0.00 H new ATOM 0 HB3 LYS A 41 20.732 -49.694 25.654 1.00 0.00 H new ATOM 0 HG2 LYS A 41 23.056 -50.649 25.443 1.00 0.00 H new ATOM 0 HG3 LYS A 41 23.675 -49.043 25.114 1.00 0.00 H new ATOM 0 HD2 LYS A 41 22.759 -48.258 27.332 1.00 0.00 H new ATOM 0 HD3 LYS A 41 22.204 -49.887 27.663 1.00 0.00 H new ATOM 0 HE2 LYS A 41 24.543 -50.741 27.504 1.00 0.00 H new ATOM 0 HE3 LYS A 41 25.119 -49.135 27.102 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 25.443 -49.237 29.378 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 23.936 -48.459 29.294 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 24.018 -50.114 29.666 1.00 0.00 H new ATOM 489 N GLU A 42 19.067 -50.192 23.744 1.00 0.00 N ATOM 490 CA GLU A 42 17.643 -50.183 23.368 1.00 0.00 C ATOM 491 C GLU A 42 16.726 -50.040 24.588 1.00 0.00 C ATOM 492 O GLU A 42 17.142 -50.261 25.726 1.00 0.00 O ATOM 493 CB GLU A 42 17.285 -51.502 22.673 1.00 0.00 C ATOM 494 CG GLU A 42 18.186 -51.728 21.455 1.00 0.00 C ATOM 495 CD GLU A 42 17.839 -53.056 20.789 1.00 0.00 C ATOM 496 OE1 GLU A 42 16.897 -53.690 21.233 1.00 0.00 O ATOM 497 OE2 GLU A 42 18.521 -53.418 19.844 1.00 0.00 O ATOM 0 H GLU A 42 19.309 -50.867 24.469 1.00 0.00 H new ATOM 0 HA GLU A 42 17.494 -49.329 22.707 1.00 0.00 H new ATOM 0 HB2 GLU A 42 17.395 -52.330 23.373 1.00 0.00 H new ATOM 0 HB3 GLU A 42 16.240 -51.484 22.362 1.00 0.00 H new ATOM 0 HG2 GLU A 42 18.062 -50.911 20.744 1.00 0.00 H new ATOM 0 HG3 GLU A 42 19.232 -51.728 21.761 1.00 0.00 H new ATOM 504 N GLY A 43 15.454 -49.709 24.324 1.00 0.00 N ATOM 505 CA GLY A 43 14.448 -49.582 25.383 1.00 0.00 C ATOM 506 C GLY A 43 14.360 -48.175 25.978 1.00 0.00 C ATOM 507 O GLY A 43 13.948 -48.017 27.128 1.00 0.00 O ATOM 0 H GLY A 43 15.099 -49.525 23.386 1.00 0.00 H new ATOM 0 HA2 GLY A 43 13.473 -49.860 24.982 1.00 0.00 H new ATOM 0 HA3 GLY A 43 14.679 -50.290 26.179 1.00 0.00 H new ATOM 511 N HIS A 44 14.733 -47.155 25.208 1.00 0.00 N ATOM 512 CA HIS A 44 14.668 -45.780 25.717 1.00 0.00 C ATOM 513 C HIS A 44 15.004 -44.764 24.617 1.00 0.00 C ATOM 514 O HIS A 44 15.284 -45.140 23.480 1.00 0.00 O ATOM 515 CB HIS A 44 15.672 -45.632 26.862 1.00 0.00 C ATOM 516 CG HIS A 44 17.048 -45.751 26.285 1.00 0.00 C ATOM 517 ND1 HIS A 44 17.536 -46.952 25.804 1.00 0.00 N ATOM 518 CD2 HIS A 44 18.027 -44.822 26.041 1.00 0.00 C ATOM 519 CE1 HIS A 44 18.753 -46.713 25.290 1.00 0.00 C ATOM 520 NE2 HIS A 44 19.093 -45.427 25.411 1.00 0.00 N ATOM 0 H HIS A 44 15.076 -47.246 24.252 1.00 0.00 H new ATOM 0 HA HIS A 44 13.654 -45.584 26.065 1.00 0.00 H new ATOM 0 HB2 HIS A 44 15.548 -44.669 27.357 1.00 0.00 H new ATOM 0 HB3 HIS A 44 15.507 -46.401 27.616 1.00 0.00 H new ATOM 0 HD1 HIS A 44 17.059 -47.853 25.834 1.00 0.00 H new ATOM 0 HD2 HIS A 44 17.971 -43.776 26.303 1.00 0.00 H new ATOM 0 HE1 HIS A 44 19.379 -47.467 24.835 1.00 0.00 H new ATOM 528 N GLN A 45 15.012 -43.478 24.978 1.00 0.00 N ATOM 529 CA GLN A 45 15.359 -42.419 24.027 1.00 0.00 C ATOM 530 C GLN A 45 16.889 -42.405 23.873 1.00 0.00 C ATOM 531 O GLN A 45 17.535 -43.419 24.114 1.00 0.00 O ATOM 532 CB GLN A 45 14.854 -41.056 24.533 1.00 0.00 C ATOM 533 CG GLN A 45 13.388 -41.164 24.978 1.00 0.00 C ATOM 534 CD GLN A 45 12.523 -41.656 23.819 1.00 0.00 C ATOM 535 OE1 GLN A 45 12.656 -41.168 22.696 1.00 0.00 O ATOM 536 NE2 GLN A 45 11.636 -42.594 24.022 1.00 0.00 N ATOM 0 H GLN A 45 14.784 -43.147 25.915 1.00 0.00 H new ATOM 0 HA GLN A 45 14.887 -42.608 23.063 1.00 0.00 H new ATOM 0 HB2 GLN A 45 15.470 -40.718 25.366 1.00 0.00 H new ATOM 0 HB3 GLN A 45 14.948 -40.310 23.744 1.00 0.00 H new ATOM 0 HG2 GLN A 45 13.305 -41.850 25.821 1.00 0.00 H new ATOM 0 HG3 GLN A 45 13.032 -40.193 25.321 1.00 0.00 H new ATOM 0 HE21 GLN A 45 11.525 -42.999 24.952 1.00 0.00 H new ATOM 0 HE22 GLN A 45 11.054 -42.922 23.251 1.00 0.00 H new ATOM 545 N MET A 46 17.475 -41.277 23.472 1.00 0.00 N ATOM 546 CA MET A 46 18.924 -41.202 23.312 1.00 0.00 C ATOM 547 C MET A 46 19.596 -40.765 24.621 1.00 0.00 C ATOM 548 O MET A 46 20.587 -41.346 25.058 1.00 0.00 O ATOM 549 CB MET A 46 19.265 -40.164 22.235 1.00 0.00 C ATOM 550 CG MET A 46 18.409 -40.373 20.980 1.00 0.00 C ATOM 551 SD MET A 46 17.908 -38.755 20.322 1.00 0.00 S ATOM 552 CE MET A 46 19.319 -38.422 19.233 1.00 0.00 C ATOM 0 H MET A 46 16.976 -40.415 23.255 1.00 0.00 H new ATOM 0 HA MET A 46 19.285 -42.191 23.029 1.00 0.00 H new ATOM 0 HB2 MET A 46 19.102 -39.160 22.628 1.00 0.00 H new ATOM 0 HB3 MET A 46 20.321 -40.237 21.976 1.00 0.00 H new ATOM 0 HG2 MET A 46 18.973 -40.926 20.229 1.00 0.00 H new ATOM 0 HG3 MET A 46 17.529 -40.969 21.221 1.00 0.00 H new ATOM 0 HE1 MET A 46 19.705 -37.422 19.432 1.00 0.00 H new ATOM 0 HE2 MET A 46 20.103 -39.157 19.418 1.00 0.00 H new ATOM 0 HE3 MET A 46 18.999 -38.487 18.193 1.00 0.00 H new ATOM 562 N LYS A 47 19.063 -39.695 25.205 1.00 0.00 N ATOM 563 CA LYS A 47 19.615 -39.109 26.433 1.00 0.00 C ATOM 564 C LYS A 47 19.468 -39.999 27.671 1.00 0.00 C ATOM 565 O LYS A 47 20.377 -40.080 28.497 1.00 0.00 O ATOM 566 CB LYS A 47 18.916 -37.779 26.693 1.00 0.00 C ATOM 567 CG LYS A 47 19.318 -36.776 25.607 1.00 0.00 C ATOM 568 CD LYS A 47 18.638 -35.435 25.867 1.00 0.00 C ATOM 569 CE LYS A 47 19.037 -34.447 24.772 1.00 0.00 C ATOM 570 NZ LYS A 47 18.382 -33.136 25.028 1.00 0.00 N ATOM 0 H LYS A 47 18.241 -39.209 24.847 1.00 0.00 H new ATOM 0 HA LYS A 47 20.685 -38.985 26.269 1.00 0.00 H new ATOM 0 HB2 LYS A 47 17.835 -37.917 26.694 1.00 0.00 H new ATOM 0 HB3 LYS A 47 19.190 -37.397 27.676 1.00 0.00 H new ATOM 0 HG2 LYS A 47 20.401 -36.650 25.598 1.00 0.00 H new ATOM 0 HG3 LYS A 47 19.033 -37.155 24.625 1.00 0.00 H new ATOM 0 HD2 LYS A 47 17.555 -35.560 25.883 1.00 0.00 H new ATOM 0 HD3 LYS A 47 18.929 -35.050 26.844 1.00 0.00 H new ATOM 0 HE2 LYS A 47 20.120 -34.327 24.752 1.00 0.00 H new ATOM 0 HE3 LYS A 47 18.740 -34.830 23.795 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 18.652 -32.462 24.284 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 17.349 -33.258 25.027 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 18.686 -32.771 25.953 1.00 0.00 H new ATOM 584 N ASP A 48 18.309 -40.619 27.814 1.00 0.00 N ATOM 585 CA ASP A 48 18.019 -41.456 28.983 1.00 0.00 C ATOM 586 C ASP A 48 19.112 -42.496 29.274 1.00 0.00 C ATOM 587 O ASP A 48 19.310 -42.882 30.426 1.00 0.00 O ATOM 588 CB ASP A 48 16.692 -42.176 28.762 1.00 0.00 C ATOM 589 CG ASP A 48 16.345 -43.027 29.979 1.00 0.00 C ATOM 590 OD1 ASP A 48 16.159 -42.458 31.043 1.00 0.00 O ATOM 591 OD2 ASP A 48 16.271 -44.235 29.830 1.00 0.00 O ATOM 0 H ASP A 48 17.547 -40.563 27.138 1.00 0.00 H new ATOM 0 HA ASP A 48 17.974 -40.793 29.847 1.00 0.00 H new ATOM 0 HB2 ASP A 48 15.901 -41.448 28.581 1.00 0.00 H new ATOM 0 HB3 ASP A 48 16.755 -42.806 27.875 1.00 0.00 H new ATOM 596 N CYS A 49 19.792 -42.970 28.238 1.00 0.00 N ATOM 597 CA CYS A 49 20.832 -43.994 28.407 1.00 0.00 C ATOM 598 C CYS A 49 22.213 -43.363 28.544 1.00 0.00 C ATOM 599 O CYS A 49 22.400 -42.188 28.236 1.00 0.00 O ATOM 600 CB CYS A 49 20.761 -44.947 27.210 1.00 0.00 C ATOM 601 SG CYS A 49 22.322 -45.814 26.894 1.00 0.00 S ATOM 0 H CYS A 49 19.648 -42.668 27.274 1.00 0.00 H new ATOM 0 HA CYS A 49 20.659 -44.552 29.327 1.00 0.00 H new ATOM 0 HB2 CYS A 49 19.974 -45.681 27.384 1.00 0.00 H new ATOM 0 HB3 CYS A 49 20.480 -44.383 26.321 1.00 0.00 H new ATOM 0 HG CYS A 49 23.293 -44.952 26.837 1.00 0.00 H new ATOM 606 N THR A 50 23.173 -44.148 29.036 1.00 0.00 N ATOM 607 CA THR A 50 24.541 -43.654 29.241 1.00 0.00 C ATOM 608 C THR A 50 25.171 -43.195 27.933 1.00 0.00 C ATOM 609 O THR A 50 26.174 -43.750 27.484 1.00 0.00 O ATOM 610 CB THR A 50 25.412 -44.749 29.862 1.00 0.00 C ATOM 611 OG1 THR A 50 26.740 -44.258 30.015 1.00 0.00 O ATOM 612 CG2 THR A 50 25.422 -46.000 28.967 1.00 0.00 C ATOM 0 H THR A 50 23.033 -45.123 29.299 1.00 0.00 H new ATOM 0 HA THR A 50 24.482 -42.800 29.916 1.00 0.00 H new ATOM 0 HB THR A 50 25.003 -45.022 30.835 1.00 0.00 H new ATOM 0 HG1 THR A 50 27.143 -44.124 29.132 1.00 0.00 H new ATOM 0 HG21 THR A 50 26.046 -46.769 29.423 1.00 0.00 H new ATOM 0 HG22 THR A 50 24.405 -46.376 28.856 1.00 0.00 H new ATOM 0 HG23 THR A 50 25.822 -45.743 27.986 1.00 0.00 H new