USER MOD reduce.3.24.130724 H: found=0, std=0, add=294, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 287 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 36 CYS SG : rot -167:sc= -14.2! USER MOD Set 1.2: A 39 CYS SG : rot -145:sc= -7.45! USER MOD Set 1.3: A 44 HIS : no HE2:sc= -20.5! C(o=-46!,f=-50!) USER MOD Set 1.4: A 49 CYS SG : rot -52:sc= -3.82! USER MOD Set 2.1: A 15 CYS SG : rot -115:sc= -20.2! USER MOD Set 2.2: A 17 ASN : amide:sc= -7.9! C(o=-65!,f=-73!) USER MOD Set 2.3: A 18 CYS SG : rot 32:sc= -18.8! USER MOD Set 2.4: A 23 HIS :FLIP no HE2:sc= -13! C(o=-69!,f=-65!) USER MOD Set 2.5: A 28 CYS SG : rot -90:sc= -5.01! 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 -120:sc= -1.59 USER MOD Single : A 27 ASN : amide:sc= -0.211 K(o=-0.21,f=-2.9!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN : amide:sc= -0.092 X(o=-0.092,f=-0.3) USER MOD Single : A 46 MET CE :methyl -141:sc= -1.71 (180deg=-1.88) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 39 N VAL A 13 22.068 -29.874 10.452 1.00 0.00 N ATOM 40 CA VAL A 13 21.960 -31.034 11.329 1.00 0.00 C ATOM 41 C VAL A 13 21.876 -32.323 10.520 1.00 0.00 C ATOM 42 O VAL A 13 21.127 -32.402 9.550 1.00 0.00 O ATOM 43 CB VAL A 13 20.706 -30.910 12.208 1.00 0.00 C ATOM 44 CG1 VAL A 13 19.442 -31.080 11.361 1.00 0.00 C ATOM 45 CG2 VAL A 13 20.727 -32.006 13.271 1.00 0.00 C ATOM 0 HA VAL A 13 22.851 -31.068 11.955 1.00 0.00 H new ATOM 0 HB VAL A 13 20.701 -29.924 12.673 1.00 0.00 H new ATOM 0 HG11 VAL A 13 18.562 -30.990 11.998 1.00 0.00 H new ATOM 0 HG12 VAL A 13 19.413 -30.309 10.591 1.00 0.00 H new ATOM 0 HG13 VAL A 13 19.449 -32.063 10.890 1.00 0.00 H new ATOM 0 HG21 VAL A 13 19.839 -31.922 13.898 1.00 0.00 H new ATOM 0 HG22 VAL A 13 20.739 -32.982 12.787 1.00 0.00 H new ATOM 0 HG23 VAL A 13 21.618 -31.897 13.889 1.00 0.00 H new ATOM 55 N LYS A 14 22.623 -33.345 10.944 1.00 0.00 N ATOM 56 CA LYS A 14 22.585 -34.634 10.268 1.00 0.00 C ATOM 57 C LYS A 14 21.501 -35.471 10.920 1.00 0.00 C ATOM 58 O LYS A 14 21.225 -35.288 12.103 1.00 0.00 O ATOM 59 CB LYS A 14 23.927 -35.358 10.403 1.00 0.00 C ATOM 60 CG LYS A 14 25.011 -34.571 9.670 1.00 0.00 C ATOM 61 CD LYS A 14 26.351 -35.291 9.816 1.00 0.00 C ATOM 62 CE LYS A 14 27.425 -34.530 9.040 1.00 0.00 C ATOM 63 NZ LYS A 14 28.720 -35.253 9.153 1.00 0.00 N ATOM 0 H LYS A 14 23.254 -33.302 11.744 1.00 0.00 H new ATOM 0 HA LYS A 14 22.382 -34.483 9.208 1.00 0.00 H new ATOM 0 HB2 LYS A 14 24.190 -35.464 11.455 1.00 0.00 H new ATOM 0 HB3 LYS A 14 23.852 -36.364 9.990 1.00 0.00 H new ATOM 0 HG2 LYS A 14 24.753 -34.471 8.616 1.00 0.00 H new ATOM 0 HG3 LYS A 14 25.082 -33.563 10.078 1.00 0.00 H new ATOM 0 HD2 LYS A 14 26.627 -35.359 10.868 1.00 0.00 H new ATOM 0 HD3 LYS A 14 26.271 -36.311 9.441 1.00 0.00 H new ATOM 0 HE2 LYS A 14 27.137 -34.439 7.993 1.00 0.00 H new ATOM 0 HE3 LYS A 14 27.525 -33.518 9.433 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 29.453 -34.737 8.626 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 28.995 -35.318 10.154 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 28.619 -36.210 8.759 1.00 0.00 H new ATOM 77 N CYS A 15 20.877 -36.380 10.178 1.00 0.00 N ATOM 78 CA CYS A 15 19.828 -37.200 10.782 1.00 0.00 C ATOM 79 C CYS A 15 20.433 -38.442 11.447 1.00 0.00 C ATOM 80 O CYS A 15 21.265 -39.133 10.858 1.00 0.00 O ATOM 81 CB CYS A 15 18.734 -37.592 9.773 1.00 0.00 C ATOM 82 SG CYS A 15 19.409 -37.996 8.132 1.00 0.00 S ATOM 0 H CYS A 15 21.068 -36.566 9.193 1.00 0.00 H new ATOM 0 HA CYS A 15 19.344 -36.593 11.547 1.00 0.00 H new ATOM 0 HB2 CYS A 15 18.182 -38.450 10.156 1.00 0.00 H new ATOM 0 HB3 CYS A 15 18.022 -36.772 9.677 1.00 0.00 H new ATOM 0 HG CYS A 15 18.992 -37.122 7.264 1.00 0.00 H new ATOM 87 N PHE A 16 20.031 -38.691 12.696 1.00 0.00 N ATOM 88 CA PHE A 16 20.553 -39.816 13.473 1.00 0.00 C ATOM 89 C PHE A 16 20.199 -41.168 12.860 1.00 0.00 C ATOM 90 O PHE A 16 21.028 -42.076 12.822 1.00 0.00 O ATOM 91 CB PHE A 16 19.981 -39.785 14.901 1.00 0.00 C ATOM 92 CG PHE A 16 20.639 -38.708 15.737 1.00 0.00 C ATOM 93 CD1 PHE A 16 22.036 -38.669 15.862 1.00 0.00 C ATOM 94 CD2 PHE A 16 19.852 -37.752 16.403 1.00 0.00 C ATOM 95 CE1 PHE A 16 22.639 -37.677 16.642 1.00 0.00 C ATOM 96 CE2 PHE A 16 20.456 -36.765 17.181 1.00 0.00 C ATOM 97 CZ PHE A 16 21.851 -36.724 17.302 1.00 0.00 C ATOM 0 H PHE A 16 19.342 -38.125 13.192 1.00 0.00 H new ATOM 0 HA PHE A 16 21.637 -39.706 13.478 1.00 0.00 H new ATOM 0 HB2 PHE A 16 18.906 -39.610 14.860 1.00 0.00 H new ATOM 0 HB3 PHE A 16 20.128 -40.756 15.374 1.00 0.00 H new ATOM 0 HD1 PHE A 16 22.645 -39.404 15.357 1.00 0.00 H new ATOM 0 HD2 PHE A 16 18.776 -37.782 16.312 1.00 0.00 H new ATOM 0 HE1 PHE A 16 23.714 -37.645 16.736 1.00 0.00 H new ATOM 0 HE2 PHE A 16 19.848 -36.032 17.690 1.00 0.00 H new ATOM 0 HZ PHE A 16 22.319 -35.959 17.903 1.00 0.00 H new ATOM 107 N ASN A 17 18.958 -41.315 12.428 1.00 0.00 N ATOM 108 CA ASN A 17 18.502 -42.587 11.873 1.00 0.00 C ATOM 109 C ASN A 17 18.637 -42.622 10.360 1.00 0.00 C ATOM 110 O ASN A 17 18.077 -43.504 9.711 1.00 0.00 O ATOM 111 CB ASN A 17 17.029 -42.796 12.258 1.00 0.00 C ATOM 112 CG ASN A 17 16.090 -42.315 11.149 1.00 0.00 C ATOM 113 OD1 ASN A 17 15.559 -41.210 11.224 1.00 0.00 O ATOM 114 ND2 ASN A 17 15.851 -43.086 10.124 1.00 0.00 N ATOM 0 H ASN A 17 18.251 -40.580 12.448 1.00 0.00 H new ATOM 0 HA ASN A 17 19.125 -43.383 12.281 1.00 0.00 H new ATOM 0 HB2 ASN A 17 16.849 -43.853 12.457 1.00 0.00 H new ATOM 0 HB3 ASN A 17 16.812 -42.257 13.180 1.00 0.00 H new ATOM 0 HD21 ASN A 17 15.223 -42.771 9.384 1.00 0.00 H new ATOM 0 HD22 ASN A 17 16.292 -44.004 10.062 1.00 0.00 H new ATOM 121 N CYS A 18 19.330 -41.651 9.783 1.00 0.00 N ATOM 122 CA CYS A 18 19.432 -41.615 8.333 1.00 0.00 C ATOM 123 C CYS A 18 20.745 -40.973 7.824 1.00 0.00 C ATOM 124 O CYS A 18 21.284 -41.402 6.803 1.00 0.00 O ATOM 125 CB CYS A 18 18.195 -40.870 7.826 1.00 0.00 C ATOM 126 SG CYS A 18 17.197 -40.352 9.272 1.00 0.00 S ATOM 0 H CYS A 18 19.815 -40.902 10.277 1.00 0.00 H new ATOM 0 HA CYS A 18 19.467 -42.632 7.942 1.00 0.00 H new ATOM 0 HB2 CYS A 18 18.490 -40.001 7.238 1.00 0.00 H new ATOM 0 HB3 CYS A 18 17.607 -41.513 7.171 1.00 0.00 H new ATOM 0 HG CYS A 18 17.984 -40.105 10.277 1.00 0.00 H new ATOM 131 N GLY A 19 21.267 -39.970 8.535 1.00 0.00 N ATOM 132 CA GLY A 19 22.526 -39.321 8.136 1.00 0.00 C ATOM 133 C GLY A 19 22.305 -38.046 7.311 1.00 0.00 C ATOM 134 O GLY A 19 22.979 -37.040 7.533 1.00 0.00 O ATOM 0 H GLY A 19 20.845 -39.590 9.382 1.00 0.00 H new ATOM 0 HA2 GLY A 19 23.101 -39.075 9.029 1.00 0.00 H new ATOM 0 HA3 GLY A 19 23.123 -40.024 7.556 1.00 0.00 H new ATOM 138 N LYS A 20 21.374 -38.086 6.361 1.00 0.00 N ATOM 139 CA LYS A 20 21.100 -36.922 5.522 1.00 0.00 C ATOM 140 C LYS A 20 20.775 -35.702 6.386 1.00 0.00 C ATOM 141 O LYS A 20 20.197 -35.824 7.461 1.00 0.00 O ATOM 142 CB LYS A 20 19.944 -37.224 4.560 1.00 0.00 C ATOM 143 CG LYS A 20 19.636 -35.989 3.706 1.00 0.00 C ATOM 144 CD LYS A 20 18.518 -36.316 2.712 1.00 0.00 C ATOM 145 CE LYS A 20 18.223 -35.088 1.845 1.00 0.00 C ATOM 146 NZ LYS A 20 17.200 -35.440 0.821 1.00 0.00 N ATOM 0 H LYS A 20 20.801 -38.904 6.154 1.00 0.00 H new ATOM 0 HA LYS A 20 21.991 -36.697 4.936 1.00 0.00 H new ATOM 0 HB2 LYS A 20 20.205 -38.065 3.917 1.00 0.00 H new ATOM 0 HB3 LYS A 20 19.058 -37.517 5.124 1.00 0.00 H new ATOM 0 HG2 LYS A 20 19.336 -35.158 4.345 1.00 0.00 H new ATOM 0 HG3 LYS A 20 20.531 -35.673 3.171 1.00 0.00 H new ATOM 0 HD2 LYS A 20 18.812 -37.156 2.082 1.00 0.00 H new ATOM 0 HD3 LYS A 20 17.619 -36.619 3.248 1.00 0.00 H new ATOM 0 HE2 LYS A 20 17.864 -34.268 2.467 1.00 0.00 H new ATOM 0 HE3 LYS A 20 19.136 -34.744 1.360 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 16.998 -34.607 0.231 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 17.560 -36.210 0.222 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 16.327 -35.749 1.294 1.00 0.00 H new ATOM 160 N GLU A 21 21.183 -34.525 5.930 1.00 0.00 N ATOM 161 CA GLU A 21 20.949 -33.302 6.702 1.00 0.00 C ATOM 162 C GLU A 21 19.725 -32.538 6.199 1.00 0.00 C ATOM 163 O GLU A 21 19.023 -32.987 5.293 1.00 0.00 O ATOM 164 CB GLU A 21 22.178 -32.380 6.652 1.00 0.00 C ATOM 165 CG GLU A 21 23.442 -33.204 6.379 1.00 0.00 C ATOM 166 CD GLU A 21 24.679 -32.441 6.845 1.00 0.00 C ATOM 167 OE1 GLU A 21 24.513 -31.426 7.503 1.00 0.00 O ATOM 168 OE2 GLU A 21 25.773 -32.880 6.536 1.00 0.00 O ATOM 0 H GLU A 21 21.670 -34.387 5.045 1.00 0.00 H new ATOM 0 HA GLU A 21 20.766 -33.609 7.732 1.00 0.00 H new ATOM 0 HB2 GLU A 21 22.048 -31.629 5.872 1.00 0.00 H new ATOM 0 HB3 GLU A 21 22.280 -31.845 7.596 1.00 0.00 H new ATOM 0 HG2 GLU A 21 23.380 -34.161 6.897 1.00 0.00 H new ATOM 0 HG3 GLU A 21 23.520 -33.422 5.314 1.00 0.00 H new ATOM 175 N GLY A 22 19.488 -31.373 6.803 1.00 0.00 N ATOM 176 CA GLY A 22 18.353 -30.530 6.429 1.00 0.00 C ATOM 177 C GLY A 22 17.067 -30.953 7.146 1.00 0.00 C ATOM 178 O GLY A 22 15.994 -30.421 6.866 1.00 0.00 O ATOM 0 H GLY A 22 20.066 -30.992 7.552 1.00 0.00 H new ATOM 0 HA2 GLY A 22 18.578 -29.491 6.669 1.00 0.00 H new ATOM 0 HA3 GLY A 22 18.202 -30.582 5.351 1.00 0.00 H new ATOM 182 N HIS A 23 17.171 -31.917 8.060 1.00 0.00 N ATOM 183 CA HIS A 23 15.994 -32.396 8.786 1.00 0.00 C ATOM 184 C HIS A 23 16.425 -33.218 10.008 1.00 0.00 C ATOM 185 O HIS A 23 17.591 -33.194 10.391 1.00 0.00 O ATOM 186 CB HIS A 23 15.163 -33.274 7.852 1.00 0.00 C ATOM 187 CG HIS A 23 15.806 -34.625 7.785 1.00 0.00 C ATOM 188 ND1 HIS A 23 15.528 -35.812 8.414 1.00 0.00 N flip ATOM 189 CD2 HIS A 23 16.958 -34.844 7.057 1.00 0.00 C flip ATOM 190 CE1 HIS A 23 16.499 -36.747 8.103 1.00 0.00 C flip ATOM 191 NE2 HIS A 23 17.332 -36.110 7.274 1.00 0.00 N flip ATOM 0 H HIS A 23 18.045 -32.377 8.314 1.00 0.00 H new ATOM 0 HA HIS A 23 15.405 -31.544 9.125 1.00 0.00 H new ATOM 0 HB2 HIS A 23 14.140 -33.358 8.219 1.00 0.00 H new ATOM 0 HB3 HIS A 23 15.110 -32.829 6.859 1.00 0.00 H new ATOM 0 HD1 HIS A 23 14.725 -35.980 9.020 1.00 0.00 H new ATOM 0 HD2 HIS A 23 17.464 -34.126 6.428 1.00 0.00 H new ATOM 0 HE1 HIS A 23 16.569 -37.766 8.453 1.00 0.00 H new ATOM 199 N THR A 24 15.491 -33.968 10.599 1.00 0.00 N ATOM 200 CA THR A 24 15.829 -34.810 11.755 1.00 0.00 C ATOM 201 C THR A 24 15.146 -36.176 11.680 1.00 0.00 C ATOM 202 O THR A 24 14.151 -36.360 10.985 1.00 0.00 O ATOM 203 CB THR A 24 15.476 -34.118 13.082 1.00 0.00 C ATOM 204 OG1 THR A 24 14.332 -33.290 12.907 1.00 0.00 O ATOM 205 CG2 THR A 24 16.673 -33.288 13.557 1.00 0.00 C ATOM 0 H THR A 24 14.515 -34.012 10.306 1.00 0.00 H new ATOM 0 HA THR A 24 16.908 -34.964 11.723 1.00 0.00 H new ATOM 0 HB THR A 24 15.245 -34.870 13.837 1.00 0.00 H new ATOM 0 HG1 THR A 24 14.564 -32.362 13.119 1.00 0.00 H new ATOM 0 HG21 THR A 24 16.425 -32.797 14.498 1.00 0.00 H new ATOM 0 HG22 THR A 24 17.533 -33.941 13.705 1.00 0.00 H new ATOM 0 HG23 THR A 24 16.914 -32.535 12.807 1.00 0.00 H new ATOM 213 N ALA A 25 15.718 -37.132 12.407 1.00 0.00 N ATOM 214 CA ALA A 25 15.219 -38.510 12.441 1.00 0.00 C ATOM 215 C ALA A 25 13.708 -38.621 12.157 1.00 0.00 C ATOM 216 O ALA A 25 13.271 -39.607 11.564 1.00 0.00 O ATOM 217 CB ALA A 25 15.568 -39.157 13.799 1.00 0.00 C ATOM 0 H ALA A 25 16.540 -36.977 12.990 1.00 0.00 H new ATOM 0 HA ALA A 25 15.716 -39.049 11.634 1.00 0.00 H new ATOM 0 HB1 ALA A 25 15.195 -40.181 13.821 1.00 0.00 H new ATOM 0 HB2 ALA A 25 16.650 -39.161 13.933 1.00 0.00 H new ATOM 0 HB3 ALA A 25 15.105 -38.586 14.604 1.00 0.00 H new ATOM 223 N ARG A 26 12.906 -37.645 12.585 1.00 0.00 N ATOM 224 CA ARG A 26 11.455 -37.723 12.354 1.00 0.00 C ATOM 225 C ARG A 26 11.097 -37.528 10.881 1.00 0.00 C ATOM 226 O ARG A 26 10.227 -38.215 10.346 1.00 0.00 O ATOM 227 CB ARG A 26 10.703 -36.669 13.197 1.00 0.00 C ATOM 228 CG ARG A 26 10.941 -35.258 12.640 1.00 0.00 C ATOM 229 CD ARG A 26 10.187 -34.239 13.492 1.00 0.00 C ATOM 230 NE ARG A 26 10.385 -32.893 12.962 1.00 0.00 N ATOM 231 CZ ARG A 26 11.395 -32.132 13.374 1.00 0.00 C ATOM 232 NH1 ARG A 26 12.256 -32.601 14.234 1.00 0.00 N ATOM 233 NH2 ARG A 26 11.531 -30.918 12.910 1.00 0.00 N ATOM 0 H ARG A 26 13.221 -36.811 13.081 1.00 0.00 H new ATOM 0 HA ARG A 26 11.147 -38.724 12.657 1.00 0.00 H new ATOM 0 HB2 ARG A 26 9.636 -36.890 13.197 1.00 0.00 H new ATOM 0 HB3 ARG A 26 11.039 -36.718 14.233 1.00 0.00 H new ATOM 0 HG2 ARG A 26 12.007 -35.030 12.641 1.00 0.00 H new ATOM 0 HG3 ARG A 26 10.604 -35.203 11.605 1.00 0.00 H new ATOM 0 HD2 ARG A 26 9.124 -34.480 13.504 1.00 0.00 H new ATOM 0 HD3 ARG A 26 10.537 -34.287 14.523 1.00 0.00 H new ATOM 0 HE ARG A 26 9.737 -32.530 12.263 1.00 0.00 H new ATOM 0 HH11 ARG A 26 12.155 -33.551 14.591 1.00 0.00 H new ATOM 0 HH12 ARG A 26 13.031 -32.018 14.550 1.00 0.00 H new ATOM 0 HH21 ARG A 26 10.862 -30.553 12.231 1.00 0.00 H new ATOM 0 HH22 ARG A 26 12.306 -30.335 13.226 1.00 0.00 H new ATOM 247 N ASN A 27 11.745 -36.562 10.250 1.00 0.00 N ATOM 248 CA ASN A 27 11.475 -36.233 8.853 1.00 0.00 C ATOM 249 C ASN A 27 12.011 -37.266 7.859 1.00 0.00 C ATOM 250 O ASN A 27 11.422 -37.457 6.795 1.00 0.00 O ATOM 251 CB ASN A 27 12.038 -34.843 8.544 1.00 0.00 C ATOM 252 CG ASN A 27 11.031 -33.765 8.948 1.00 0.00 C ATOM 253 OD1 ASN A 27 9.862 -34.065 9.192 1.00 0.00 O ATOM 254 ND2 ASN A 27 11.411 -32.520 9.031 1.00 0.00 N ATOM 0 H ASN A 27 12.467 -35.987 10.684 1.00 0.00 H new ATOM 0 HA ASN A 27 10.392 -36.242 8.727 1.00 0.00 H new ATOM 0 HB2 ASN A 27 12.975 -34.695 9.080 1.00 0.00 H new ATOM 0 HB3 ASN A 27 12.262 -34.761 7.480 1.00 0.00 H new ATOM 0 HD21 ASN A 27 10.741 -31.799 9.297 1.00 0.00 H new ATOM 0 HD22 ASN A 27 12.379 -32.268 8.830 1.00 0.00 H new ATOM 261 N CYS A 28 13.126 -37.913 8.174 1.00 0.00 N ATOM 262 CA CYS A 28 13.689 -38.887 7.239 1.00 0.00 C ATOM 263 C CYS A 28 12.783 -40.118 7.142 1.00 0.00 C ATOM 264 O CYS A 28 12.454 -40.738 8.154 1.00 0.00 O ATOM 265 CB CYS A 28 15.102 -39.322 7.657 1.00 0.00 C ATOM 266 SG CYS A 28 16.225 -39.322 6.202 1.00 0.00 S ATOM 0 H CYS A 28 13.648 -37.789 9.042 1.00 0.00 H new ATOM 0 HA CYS A 28 13.754 -38.403 6.264 1.00 0.00 H new ATOM 0 HB2 CYS A 28 15.486 -38.647 8.422 1.00 0.00 H new ATOM 0 HB3 CYS A 28 15.068 -40.318 8.099 1.00 0.00 H new ATOM 0 HG CYS A 28 16.199 -40.491 5.634 1.00 0.00 H new ATOM 271 N ARG A 29 12.382 -40.468 5.923 1.00 0.00 N ATOM 272 CA ARG A 29 11.516 -41.626 5.710 1.00 0.00 C ATOM 273 C ARG A 29 12.244 -42.917 6.075 1.00 0.00 C ATOM 274 O ARG A 29 11.644 -43.848 6.610 1.00 0.00 O ATOM 275 CB ARG A 29 11.060 -41.679 4.251 1.00 0.00 C ATOM 276 CG ARG A 29 10.139 -40.489 3.983 1.00 0.00 C ATOM 277 CD ARG A 29 9.695 -40.485 2.518 1.00 0.00 C ATOM 278 NE ARG A 29 8.826 -41.625 2.242 1.00 0.00 N ATOM 279 CZ ARG A 29 8.392 -41.872 1.011 1.00 0.00 C ATOM 280 NH1 ARG A 29 8.732 -41.081 0.028 1.00 0.00 N ATOM 281 NH2 ARG A 29 7.616 -42.897 0.785 1.00 0.00 N ATOM 0 H ARG A 29 12.641 -39.970 5.071 1.00 0.00 H new ATOM 0 HA ARG A 29 10.643 -41.526 6.354 1.00 0.00 H new ATOM 0 HB2 ARG A 29 11.922 -41.648 3.584 1.00 0.00 H new ATOM 0 HB3 ARG A 29 10.537 -42.614 4.052 1.00 0.00 H new ATOM 0 HG2 ARG A 29 9.267 -40.540 4.635 1.00 0.00 H new ATOM 0 HG3 ARG A 29 10.657 -39.559 4.216 1.00 0.00 H new ATOM 0 HD2 ARG A 29 9.169 -39.557 2.294 1.00 0.00 H new ATOM 0 HD3 ARG A 29 10.569 -40.521 1.867 1.00 0.00 H new ATOM 0 HE ARG A 29 8.548 -42.241 3.006 1.00 0.00 H new ATOM 0 HH11 ARG A 29 9.330 -40.274 0.206 1.00 0.00 H new ATOM 0 HH12 ARG A 29 8.399 -41.270 -0.917 1.00 0.00 H new ATOM 0 HH21 ARG A 29 7.342 -43.509 1.554 1.00 0.00 H new ATOM 0 HH22 ARG A 29 7.283 -43.086 -0.160 1.00 0.00 H new ATOM 295 N ALA A 30 13.539 -42.963 5.768 1.00 0.00 N ATOM 296 CA ALA A 30 14.358 -44.146 6.060 1.00 0.00 C ATOM 297 C ALA A 30 13.928 -44.800 7.376 1.00 0.00 C ATOM 298 O ALA A 30 13.188 -44.212 8.167 1.00 0.00 O ATOM 299 CB ALA A 30 15.843 -43.763 6.126 1.00 0.00 C ATOM 0 H ALA A 30 14.045 -42.200 5.319 1.00 0.00 H new ATOM 0 HA ALA A 30 14.211 -44.865 5.254 1.00 0.00 H new ATOM 0 HB1 ALA A 30 16.438 -44.650 6.343 1.00 0.00 H new ATOM 0 HB2 ALA A 30 16.153 -43.343 5.169 1.00 0.00 H new ATOM 0 HB3 ALA A 30 15.993 -43.024 6.913 1.00 0.00 H new ATOM 305 N PRO A 31 14.369 -46.008 7.604 1.00 0.00 N ATOM 306 CA PRO A 31 14.020 -46.790 8.830 1.00 0.00 C ATOM 307 C PRO A 31 14.672 -46.238 10.099 1.00 0.00 C ATOM 308 O PRO A 31 15.767 -45.677 10.052 1.00 0.00 O ATOM 309 CB PRO A 31 14.530 -48.199 8.503 1.00 0.00 C ATOM 310 CG PRO A 31 15.655 -47.985 7.549 1.00 0.00 C ATOM 311 CD PRO A 31 15.270 -46.761 6.716 1.00 0.00 C ATOM 0 HA PRO A 31 12.953 -46.752 9.049 1.00 0.00 H new ATOM 0 HB2 PRO A 31 14.866 -48.716 9.402 1.00 0.00 H new ATOM 0 HB3 PRO A 31 13.745 -48.810 8.058 1.00 0.00 H new ATOM 0 HG2 PRO A 31 16.592 -47.817 8.081 1.00 0.00 H new ATOM 0 HG3 PRO A 31 15.801 -48.859 6.915 1.00 0.00 H new ATOM 0 HD2 PRO A 31 16.145 -46.172 6.440 1.00 0.00 H new ATOM 0 HD3 PRO A 31 14.773 -47.047 5.789 1.00 0.00 H new ATOM 319 N ARG A 32 13.989 -46.410 11.233 1.00 0.00 N ATOM 320 CA ARG A 32 14.503 -45.938 12.511 1.00 0.00 C ATOM 321 C ARG A 32 15.469 -46.957 13.108 1.00 0.00 C ATOM 322 O ARG A 32 15.369 -48.153 12.838 1.00 0.00 O ATOM 323 CB ARG A 32 13.353 -45.693 13.491 1.00 0.00 C ATOM 324 CG ARG A 32 12.557 -44.454 13.072 1.00 0.00 C ATOM 325 CD ARG A 32 11.413 -44.237 14.064 1.00 0.00 C ATOM 326 NE ARG A 32 10.659 -43.036 13.714 1.00 0.00 N ATOM 327 CZ ARG A 32 9.534 -43.107 13.009 1.00 0.00 C ATOM 328 NH1 ARG A 32 9.108 -44.260 12.571 1.00 0.00 N ATOM 329 NH2 ARG A 32 8.860 -42.022 12.742 1.00 0.00 N ATOM 0 H ARG A 32 13.081 -46.872 11.288 1.00 0.00 H new ATOM 0 HA ARG A 32 15.033 -45.002 12.338 1.00 0.00 H new ATOM 0 HB2 ARG A 32 12.697 -46.563 13.519 1.00 0.00 H new ATOM 0 HB3 ARG A 32 13.746 -45.558 14.499 1.00 0.00 H new ATOM 0 HG2 ARG A 32 13.207 -43.579 13.050 1.00 0.00 H new ATOM 0 HG3 ARG A 32 12.162 -44.583 12.064 1.00 0.00 H new ATOM 0 HD2 ARG A 32 10.752 -45.103 14.062 1.00 0.00 H new ATOM 0 HD3 ARG A 32 11.812 -44.143 15.074 1.00 0.00 H new ATOM 0 HE ARG A 32 11.002 -42.124 14.017 1.00 0.00 H new ATOM 0 HH11 ARG A 32 9.638 -45.108 12.769 1.00 0.00 H new ATOM 0 HH12 ARG A 32 8.245 -44.313 12.030 1.00 0.00 H new ATOM 0 HH21 ARG A 32 9.196 -41.118 13.074 1.00 0.00 H new ATOM 0 HH22 ARG A 32 7.997 -42.078 12.201 1.00 0.00 H new ATOM 343 N LYS A 33 16.398 -46.476 13.925 1.00 0.00 N ATOM 344 CA LYS A 33 17.370 -47.351 14.560 1.00 0.00 C ATOM 345 C LYS A 33 16.726 -48.046 15.760 1.00 0.00 C ATOM 346 O LYS A 33 15.943 -47.441 16.490 1.00 0.00 O ATOM 347 CB LYS A 33 18.597 -46.557 15.019 1.00 0.00 C ATOM 348 CG LYS A 33 19.675 -47.539 15.477 1.00 0.00 C ATOM 349 CD LYS A 33 20.945 -46.783 15.858 1.00 0.00 C ATOM 350 CE LYS A 33 22.031 -47.784 16.255 1.00 0.00 C ATOM 351 NZ LYS A 33 23.305 -47.057 16.511 1.00 0.00 N ATOM 0 H LYS A 33 16.497 -45.489 14.161 1.00 0.00 H new ATOM 0 HA LYS A 33 17.694 -48.097 13.834 1.00 0.00 H new ATOM 0 HB2 LYS A 33 18.972 -45.937 14.204 1.00 0.00 H new ATOM 0 HB3 LYS A 33 18.328 -45.884 15.834 1.00 0.00 H new ATOM 0 HG2 LYS A 33 19.315 -48.114 16.330 1.00 0.00 H new ATOM 0 HG3 LYS A 33 19.891 -48.251 14.681 1.00 0.00 H new ATOM 0 HD2 LYS A 33 21.285 -46.174 15.020 1.00 0.00 H new ATOM 0 HD3 LYS A 33 20.742 -46.102 16.685 1.00 0.00 H new ATOM 0 HE2 LYS A 33 21.727 -48.332 17.147 1.00 0.00 H new ATOM 0 HE3 LYS A 33 22.172 -48.518 15.462 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 24.044 -47.737 16.781 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 23.596 -46.553 15.649 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 23.165 -46.373 17.282 1.00 0.00 H new ATOM 365 N LYS A 34 17.034 -49.323 15.944 1.00 0.00 N ATOM 366 CA LYS A 34 16.450 -50.089 17.045 1.00 0.00 C ATOM 367 C LYS A 34 16.876 -49.556 18.412 1.00 0.00 C ATOM 368 O LYS A 34 16.056 -49.466 19.327 1.00 0.00 O ATOM 369 CB LYS A 34 16.866 -51.556 16.934 1.00 0.00 C ATOM 370 CG LYS A 34 16.197 -52.185 15.715 1.00 0.00 C ATOM 371 CD LYS A 34 16.637 -53.643 15.592 1.00 0.00 C ATOM 372 CE LYS A 34 15.980 -54.270 14.364 1.00 0.00 C ATOM 373 NZ LYS A 34 16.432 -55.683 14.225 1.00 0.00 N ATOM 0 H LYS A 34 17.678 -49.849 15.353 1.00 0.00 H new ATOM 0 HA LYS A 34 15.367 -49.990 16.966 1.00 0.00 H new ATOM 0 HB2 LYS A 34 17.950 -51.632 16.847 1.00 0.00 H new ATOM 0 HB3 LYS A 34 16.580 -52.095 17.837 1.00 0.00 H new ATOM 0 HG2 LYS A 34 15.113 -52.127 15.811 1.00 0.00 H new ATOM 0 HG3 LYS A 34 16.467 -51.635 14.814 1.00 0.00 H new ATOM 0 HD2 LYS A 34 17.722 -53.701 15.507 1.00 0.00 H new ATOM 0 HD3 LYS A 34 16.358 -54.195 16.489 1.00 0.00 H new ATOM 0 HE2 LYS A 34 14.895 -54.232 14.460 1.00 0.00 H new ATOM 0 HE3 LYS A 34 16.241 -53.704 13.470 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 15.985 -56.110 13.389 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 17.466 -55.708 14.115 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 16.161 -56.219 15.074 1.00 0.00 H new ATOM 387 N GLY A 35 18.159 -49.234 18.562 1.00 0.00 N ATOM 388 CA GLY A 35 18.662 -48.750 19.844 1.00 0.00 C ATOM 389 C GLY A 35 18.933 -47.253 19.853 1.00 0.00 C ATOM 390 O GLY A 35 18.827 -46.577 18.830 1.00 0.00 O ATOM 0 H GLY A 35 18.860 -49.298 17.823 1.00 0.00 H new ATOM 0 HA2 GLY A 35 17.938 -48.987 20.624 1.00 0.00 H new ATOM 0 HA3 GLY A 35 19.581 -49.281 20.090 1.00 0.00 H new ATOM 394 N CYS A 36 19.280 -46.748 21.039 1.00 0.00 N ATOM 395 CA CYS A 36 19.562 -45.330 21.204 1.00 0.00 C ATOM 396 C CYS A 36 20.563 -44.861 20.150 1.00 0.00 C ATOM 397 O CYS A 36 21.685 -45.351 20.083 1.00 0.00 O ATOM 398 CB CYS A 36 20.087 -45.033 22.626 1.00 0.00 C ATOM 399 SG CYS A 36 21.218 -46.332 23.229 1.00 0.00 S ATOM 0 H CYS A 36 19.371 -47.300 21.892 1.00 0.00 H new ATOM 0 HA CYS A 36 18.632 -44.778 21.068 1.00 0.00 H new ATOM 0 HB2 CYS A 36 20.605 -44.074 22.627 1.00 0.00 H new ATOM 0 HB3 CYS A 36 19.244 -44.941 23.311 1.00 0.00 H new ATOM 0 HG CYS A 36 21.410 -46.181 24.506 1.00 0.00 H new ATOM 404 N TRP A 37 20.140 -43.920 19.318 1.00 0.00 N ATOM 405 CA TRP A 37 21.003 -43.408 18.263 1.00 0.00 C ATOM 406 C TRP A 37 22.393 -43.046 18.798 1.00 0.00 C ATOM 407 O TRP A 37 23.402 -43.573 18.326 1.00 0.00 O ATOM 408 CB TRP A 37 20.360 -42.166 17.642 1.00 0.00 C ATOM 409 CG TRP A 37 19.233 -42.559 16.732 1.00 0.00 C ATOM 410 CD1 TRP A 37 19.316 -43.452 15.715 1.00 0.00 C ATOM 411 CD2 TRP A 37 17.854 -42.070 16.728 1.00 0.00 C ATOM 412 NE1 TRP A 37 18.088 -43.532 15.092 1.00 0.00 N ATOM 413 CE2 TRP A 37 17.153 -42.705 15.680 1.00 0.00 C ATOM 414 CE3 TRP A 37 17.156 -41.146 17.524 1.00 0.00 C ATOM 415 CZ2 TRP A 37 15.806 -42.432 15.430 1.00 0.00 C ATOM 416 CZ3 TRP A 37 15.800 -40.867 17.276 1.00 0.00 C ATOM 417 CH2 TRP A 37 15.128 -41.511 16.229 1.00 0.00 C ATOM 0 H TRP A 37 19.212 -43.498 19.352 1.00 0.00 H new ATOM 0 HA TRP A 37 21.122 -44.190 17.513 1.00 0.00 H new ATOM 0 HB2 TRP A 37 19.988 -41.509 18.429 1.00 0.00 H new ATOM 0 HB3 TRP A 37 21.107 -41.603 17.083 1.00 0.00 H new ATOM 0 HD1 TRP A 37 20.199 -44.009 15.438 1.00 0.00 H new ATOM 0 HE1 TRP A 37 17.894 -44.132 14.290 1.00 0.00 H new ATOM 0 HE3 TRP A 37 17.666 -40.645 18.334 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 15.292 -42.931 14.622 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 15.275 -40.154 17.895 1.00 0.00 H new ATOM 0 HH2 TRP A 37 14.087 -41.295 16.041 1.00 0.00 H new ATOM 428 N LYS A 38 22.444 -42.132 19.762 1.00 0.00 N ATOM 429 CA LYS A 38 23.723 -41.692 20.327 1.00 0.00 C ATOM 430 C LYS A 38 24.448 -42.788 21.109 1.00 0.00 C ATOM 431 O LYS A 38 25.674 -42.897 21.054 1.00 0.00 O ATOM 432 CB LYS A 38 23.478 -40.531 21.286 1.00 0.00 C ATOM 433 CG LYS A 38 23.022 -39.297 20.514 1.00 0.00 C ATOM 434 CD LYS A 38 22.800 -38.146 21.498 1.00 0.00 C ATOM 435 CE LYS A 38 22.345 -36.899 20.743 1.00 0.00 C ATOM 436 NZ LYS A 38 22.109 -35.795 21.717 1.00 0.00 N ATOM 0 H LYS A 38 21.624 -41.682 20.168 1.00 0.00 H new ATOM 0 HA LYS A 38 24.349 -41.405 19.482 1.00 0.00 H new ATOM 0 HB2 LYS A 38 22.722 -40.810 22.020 1.00 0.00 H new ATOM 0 HB3 LYS A 38 24.391 -40.307 21.838 1.00 0.00 H new ATOM 0 HG2 LYS A 38 23.771 -39.019 19.773 1.00 0.00 H new ATOM 0 HG3 LYS A 38 22.101 -39.511 19.972 1.00 0.00 H new ATOM 0 HD2 LYS A 38 22.051 -38.428 22.238 1.00 0.00 H new ATOM 0 HD3 LYS A 38 23.722 -37.937 22.041 1.00 0.00 H new ATOM 0 HE2 LYS A 38 23.101 -36.603 20.016 1.00 0.00 H new ATOM 0 HE3 LYS A 38 21.432 -37.110 20.186 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 21.799 -34.943 21.208 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 21.373 -36.081 22.394 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 22.990 -35.590 22.230 1.00 0.00 H new ATOM 450 N CYS A 39 23.695 -43.538 21.897 1.00 0.00 N ATOM 451 CA CYS A 39 24.288 -44.564 22.770 1.00 0.00 C ATOM 452 C CYS A 39 24.235 -45.989 22.170 1.00 0.00 C ATOM 453 O CYS A 39 25.181 -46.763 22.326 1.00 0.00 O ATOM 454 CB CYS A 39 23.601 -44.500 24.151 1.00 0.00 C ATOM 455 SG CYS A 39 22.249 -43.270 24.123 1.00 0.00 S ATOM 0 H CYS A 39 22.679 -43.465 21.957 1.00 0.00 H new ATOM 0 HA CYS A 39 25.351 -44.344 22.874 1.00 0.00 H new ATOM 0 HB2 CYS A 39 23.205 -45.481 24.415 1.00 0.00 H new ATOM 0 HB3 CYS A 39 24.330 -44.234 24.917 1.00 0.00 H new ATOM 0 HG CYS A 39 22.169 -42.686 25.282 1.00 0.00 H new ATOM 460 N GLY A 40 23.157 -46.318 21.466 1.00 0.00 N ATOM 461 CA GLY A 40 23.016 -47.634 20.816 1.00 0.00 C ATOM 462 C GLY A 40 22.622 -48.791 21.762 1.00 0.00 C ATOM 463 O GLY A 40 22.341 -49.894 21.290 1.00 0.00 O ATOM 0 H GLY A 40 22.361 -45.695 21.326 1.00 0.00 H new ATOM 0 HA2 GLY A 40 22.265 -47.556 20.030 1.00 0.00 H new ATOM 0 HA3 GLY A 40 23.959 -47.886 20.331 1.00 0.00 H new ATOM 467 N LYS A 41 22.626 -48.573 23.078 1.00 0.00 N ATOM 468 CA LYS A 41 22.297 -49.651 24.029 1.00 0.00 C ATOM 469 C LYS A 41 20.884 -50.243 23.860 1.00 0.00 C ATOM 470 O LYS A 41 20.733 -51.459 23.939 1.00 0.00 O ATOM 471 CB LYS A 41 22.483 -49.168 25.471 1.00 0.00 C ATOM 472 CG LYS A 41 23.982 -49.034 25.763 1.00 0.00 C ATOM 473 CD LYS A 41 24.199 -48.640 27.226 1.00 0.00 C ATOM 474 CE LYS A 41 25.700 -48.540 27.515 1.00 0.00 C ATOM 475 NZ LYS A 41 25.906 -48.179 28.947 1.00 0.00 N ATOM 0 H LYS A 41 22.849 -47.677 23.511 1.00 0.00 H new ATOM 0 HA LYS A 41 22.994 -50.458 23.802 1.00 0.00 H new ATOM 0 HB2 LYS A 41 21.984 -48.209 25.614 1.00 0.00 H new ATOM 0 HB3 LYS A 41 22.026 -49.872 26.166 1.00 0.00 H new ATOM 0 HG2 LYS A 41 24.487 -49.977 25.553 1.00 0.00 H new ATOM 0 HG3 LYS A 41 24.423 -48.283 25.107 1.00 0.00 H new ATOM 0 HD2 LYS A 41 23.715 -47.685 27.432 1.00 0.00 H new ATOM 0 HD3 LYS A 41 23.740 -49.378 27.884 1.00 0.00 H new ATOM 0 HE2 LYS A 41 26.188 -49.489 27.294 1.00 0.00 H new ATOM 0 HE3 LYS A 41 26.156 -47.789 26.870 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 26.925 -48.111 29.145 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 25.453 -47.263 29.143 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 25.484 -48.911 29.554 1.00 0.00 H new ATOM 489 N GLU A 42 19.870 -49.405 23.626 1.00 0.00 N ATOM 490 CA GLU A 42 18.477 -49.877 23.440 1.00 0.00 C ATOM 491 C GLU A 42 17.665 -49.800 24.738 1.00 0.00 C ATOM 492 O GLU A 42 18.220 -49.697 25.831 1.00 0.00 O ATOM 493 CB GLU A 42 18.436 -51.340 22.969 1.00 0.00 C ATOM 494 CG GLU A 42 19.124 -51.495 21.613 1.00 0.00 C ATOM 495 CD GLU A 42 19.253 -52.973 21.269 1.00 0.00 C ATOM 496 OE1 GLU A 42 18.765 -53.784 22.039 1.00 0.00 O ATOM 497 OE2 GLU A 42 19.836 -53.273 20.241 1.00 0.00 O ATOM 0 H GLU A 42 19.979 -48.393 23.559 1.00 0.00 H new ATOM 0 HA GLU A 42 18.044 -49.218 22.687 1.00 0.00 H new ATOM 0 HB2 GLU A 42 18.926 -51.977 23.705 1.00 0.00 H new ATOM 0 HB3 GLU A 42 17.401 -51.674 22.897 1.00 0.00 H new ATOM 0 HG2 GLU A 42 18.550 -50.981 20.842 1.00 0.00 H new ATOM 0 HG3 GLU A 42 20.110 -51.030 21.639 1.00 0.00 H new ATOM 504 N GLY A 43 16.336 -49.907 24.593 1.00 0.00 N ATOM 505 CA GLY A 43 15.423 -49.912 25.744 1.00 0.00 C ATOM 506 C GLY A 43 15.133 -48.521 26.313 1.00 0.00 C ATOM 507 O GLY A 43 14.740 -48.407 27.474 1.00 0.00 O ATOM 0 H GLY A 43 15.870 -49.991 23.690 1.00 0.00 H new ATOM 0 HA2 GLY A 43 14.482 -50.375 25.447 1.00 0.00 H new ATOM 0 HA3 GLY A 43 15.850 -50.534 26.531 1.00 0.00 H new ATOM 511 N HIS A 44 15.319 -47.471 25.519 1.00 0.00 N ATOM 512 CA HIS A 44 15.063 -46.115 26.017 1.00 0.00 C ATOM 513 C HIS A 44 15.293 -45.068 24.915 1.00 0.00 C ATOM 514 O HIS A 44 15.589 -45.417 23.771 1.00 0.00 O ATOM 515 CB HIS A 44 16.021 -45.839 27.178 1.00 0.00 C ATOM 516 CG HIS A 44 17.402 -45.810 26.614 1.00 0.00 C ATOM 517 ND1 HIS A 44 18.089 -46.970 26.312 1.00 0.00 N ATOM 518 CD2 HIS A 44 18.198 -44.778 26.200 1.00 0.00 C ATOM 519 CE1 HIS A 44 19.242 -46.612 25.729 1.00 0.00 C ATOM 520 NE2 HIS A 44 19.347 -45.280 25.632 1.00 0.00 N ATOM 0 H HIS A 44 15.638 -47.524 24.552 1.00 0.00 H new ATOM 0 HA HIS A 44 14.025 -46.046 26.342 1.00 0.00 H new ATOM 0 HB2 HIS A 44 15.781 -44.890 27.657 1.00 0.00 H new ATOM 0 HB3 HIS A 44 15.933 -46.612 27.941 1.00 0.00 H new ATOM 0 HD1 HIS A 44 17.777 -47.923 26.498 1.00 0.00 H new ATOM 0 HD2 HIS A 44 17.961 -43.729 26.303 1.00 0.00 H new ATOM 0 HE1 HIS A 44 19.991 -47.309 25.382 1.00 0.00 H new ATOM 528 N GLN A 45 15.193 -43.786 25.281 1.00 0.00 N ATOM 529 CA GLN A 45 15.434 -42.696 24.330 1.00 0.00 C ATOM 530 C GLN A 45 16.932 -42.661 24.018 1.00 0.00 C ATOM 531 O GLN A 45 17.594 -43.690 24.091 1.00 0.00 O ATOM 532 CB GLN A 45 14.984 -41.356 24.935 1.00 0.00 C ATOM 533 CG GLN A 45 13.512 -41.434 25.362 1.00 0.00 C ATOM 534 CD GLN A 45 12.630 -41.613 24.134 1.00 0.00 C ATOM 535 OE1 GLN A 45 12.756 -40.858 23.171 1.00 0.00 O ATOM 536 NE2 GLN A 45 11.742 -42.569 24.108 1.00 0.00 N ATOM 0 H GLN A 45 14.949 -43.479 26.222 1.00 0.00 H new ATOM 0 HA GLN A 45 14.865 -42.861 23.415 1.00 0.00 H new ATOM 0 HB2 GLN A 45 15.607 -41.110 25.795 1.00 0.00 H new ATOM 0 HB3 GLN A 45 15.117 -40.557 24.206 1.00 0.00 H new ATOM 0 HG2 GLN A 45 13.367 -42.267 26.050 1.00 0.00 H new ATOM 0 HG3 GLN A 45 13.229 -40.526 25.895 1.00 0.00 H new ATOM 0 HE21 GLN A 45 11.641 -43.193 24.909 1.00 0.00 H new ATOM 0 HE22 GLN A 45 11.149 -42.692 23.287 1.00 0.00 H new ATOM 545 N MET A 46 17.472 -41.497 23.667 1.00 0.00 N ATOM 546 CA MET A 46 18.887 -41.390 23.363 1.00 0.00 C ATOM 547 C MET A 46 19.659 -40.863 24.577 1.00 0.00 C ATOM 548 O MET A 46 20.645 -41.453 25.007 1.00 0.00 O ATOM 549 CB MET A 46 19.079 -40.423 22.194 1.00 0.00 C ATOM 550 CG MET A 46 18.074 -40.724 21.075 1.00 0.00 C ATOM 551 SD MET A 46 17.395 -39.163 20.447 1.00 0.00 S ATOM 552 CE MET A 46 18.786 -38.676 19.395 1.00 0.00 C ATOM 0 H MET A 46 16.952 -40.623 23.588 1.00 0.00 H new ATOM 0 HA MET A 46 19.266 -42.379 23.103 1.00 0.00 H new ATOM 0 HB2 MET A 46 18.951 -39.397 22.539 1.00 0.00 H new ATOM 0 HB3 MET A 46 20.096 -40.506 21.809 1.00 0.00 H new ATOM 0 HG2 MET A 46 18.562 -41.272 20.269 1.00 0.00 H new ATOM 0 HG3 MET A 46 17.271 -41.358 21.452 1.00 0.00 H new ATOM 0 HE1 MET A 46 18.939 -37.599 19.470 1.00 0.00 H new ATOM 0 HE2 MET A 46 19.688 -39.195 19.721 1.00 0.00 H new ATOM 0 HE3 MET A 46 18.569 -38.940 18.360 1.00 0.00 H new ATOM 562 N LYS A 47 19.202 -39.729 25.105 1.00 0.00 N ATOM 563 CA LYS A 47 19.852 -39.093 26.254 1.00 0.00 C ATOM 564 C LYS A 47 19.684 -39.896 27.540 1.00 0.00 C ATOM 565 O LYS A 47 20.606 -39.999 28.349 1.00 0.00 O ATOM 566 CB LYS A 47 19.272 -37.699 26.458 1.00 0.00 C ATOM 567 CG LYS A 47 19.704 -36.801 25.295 1.00 0.00 C ATOM 568 CD LYS A 47 19.180 -35.381 25.514 1.00 0.00 C ATOM 569 CE LYS A 47 19.634 -34.489 24.355 1.00 0.00 C ATOM 570 NZ LYS A 47 19.188 -33.088 24.600 1.00 0.00 N ATOM 0 H LYS A 47 18.384 -39.230 24.757 1.00 0.00 H new ATOM 0 HA LYS A 47 20.918 -39.041 26.034 1.00 0.00 H new ATOM 0 HB2 LYS A 47 18.184 -37.748 26.511 1.00 0.00 H new ATOM 0 HB3 LYS A 47 19.619 -37.282 27.404 1.00 0.00 H new ATOM 0 HG2 LYS A 47 20.791 -36.789 25.217 1.00 0.00 H new ATOM 0 HG3 LYS A 47 19.321 -37.199 24.355 1.00 0.00 H new ATOM 0 HD2 LYS A 47 18.092 -35.388 25.577 1.00 0.00 H new ATOM 0 HD3 LYS A 47 19.552 -34.986 26.459 1.00 0.00 H new ATOM 0 HE2 LYS A 47 20.719 -34.525 24.259 1.00 0.00 H new ATOM 0 HE3 LYS A 47 19.218 -34.855 23.416 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 19.497 -32.483 23.813 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 18.151 -33.061 24.671 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 19.605 -32.741 25.487 1.00 0.00 H new ATOM 584 N ASP A 48 18.490 -40.426 27.734 1.00 0.00 N ATOM 585 CA ASP A 48 18.169 -41.187 28.939 1.00 0.00 C ATOM 586 C ASP A 48 19.244 -42.222 29.286 1.00 0.00 C ATOM 587 O ASP A 48 19.427 -42.557 30.455 1.00 0.00 O ATOM 588 CB ASP A 48 16.833 -41.901 28.737 1.00 0.00 C ATOM 589 CG ASP A 48 16.473 -42.706 29.980 1.00 0.00 C ATOM 590 OD1 ASP A 48 16.113 -42.096 30.972 1.00 0.00 O ATOM 591 OD2 ASP A 48 16.553 -43.922 29.919 1.00 0.00 O ATOM 0 H ASP A 48 17.719 -40.345 27.071 1.00 0.00 H new ATOM 0 HA ASP A 48 18.115 -40.481 29.768 1.00 0.00 H new ATOM 0 HB2 ASP A 48 16.050 -41.172 28.528 1.00 0.00 H new ATOM 0 HB3 ASP A 48 16.892 -42.561 27.872 1.00 0.00 H new ATOM 596 N CYS A 49 19.925 -42.751 28.276 1.00 0.00 N ATOM 597 CA CYS A 49 20.946 -43.778 28.504 1.00 0.00 C ATOM 598 C CYS A 49 22.336 -43.178 28.643 1.00 0.00 C ATOM 599 O CYS A 49 22.641 -42.137 28.063 1.00 0.00 O ATOM 600 CB CYS A 49 20.869 -44.798 27.367 1.00 0.00 C ATOM 601 SG CYS A 49 22.449 -45.613 26.984 1.00 0.00 S ATOM 0 H CYS A 49 19.794 -42.492 27.298 1.00 0.00 H new ATOM 0 HA CYS A 49 20.750 -44.280 29.451 1.00 0.00 H new ATOM 0 HB2 CYS A 49 20.134 -45.560 27.627 1.00 0.00 H new ATOM 0 HB3 CYS A 49 20.505 -44.298 26.470 1.00 0.00 H new ATOM 0 HG CYS A 49 23.368 -44.712 26.797 1.00 0.00 H new ATOM 606 N THR A 50 23.164 -43.842 29.445 1.00 0.00 N ATOM 607 CA THR A 50 24.524 -43.378 29.703 1.00 0.00 C ATOM 608 C THR A 50 25.298 -43.206 28.403 1.00 0.00 C ATOM 609 O THR A 50 26.227 -43.961 28.119 1.00 0.00 O ATOM 610 CB THR A 50 25.259 -44.372 30.612 1.00 0.00 C ATOM 611 OG1 THR A 50 24.492 -44.578 31.791 1.00 0.00 O ATOM 612 CG2 THR A 50 26.639 -43.819 30.991 1.00 0.00 C ATOM 0 H THR A 50 22.916 -44.705 29.928 1.00 0.00 H new ATOM 0 HA THR A 50 24.461 -42.410 30.200 1.00 0.00 H new ATOM 0 HB THR A 50 25.389 -45.316 30.083 1.00 0.00 H new ATOM 0 HG1 THR A 50 24.955 -45.214 32.376 1.00 0.00 H new ATOM 0 HG21 THR A 50 27.152 -44.532 31.636 1.00 0.00 H new ATOM 0 HG22 THR A 50 27.227 -43.658 30.088 1.00 0.00 H new ATOM 0 HG23 THR A 50 26.519 -42.873 31.519 1.00 0.00 H new