USER MOD reduce.3.24.130724 H: found=0, std=0, add=265, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 265 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 28 SER OG : rot 175:sc= 0.956 USER MOD Set 1.2: A 30 HIS : no HD1:sc= -3.35 K(o=-2.4,f=-14!) USER MOD Single : A 6 THR OG1 : rot -23:sc= 0.096 USER MOD Single : A 12 GLN : amide:sc= -0.0201 X(o=-0.02,f=-0.37) USER MOD Single : A 13 CYS SG : rot -20:sc= 0.0127 USER MOD Single : A 14 LYS NZ :NH3+ 160:sc=-0.00363 (180deg=-0.355) USER MOD Single : A 16 LYS NZ :NH3+ 153:sc= 1.27 (180deg=1.06) USER MOD Single : A 20 THR OG1 : rot 79:sc= 1.39 USER MOD Single : A 21 THR OG1 : rot 71:sc= 0.171 USER MOD Single : A 24 LYS NZ :NH3+ 166:sc= -0.0035 (180deg=-0.0807) USER MOD Single : A 25 THR OG1 : rot 59:sc= 0.195 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 53:sc= 0.0774 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= -0.0867 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 66 N THR A 6 -9.489 -2.639 -0.452 1.00 0.00 N ATOM 67 CA THR A 6 -9.067 -2.989 -1.805 1.00 0.00 C ATOM 68 C THR A 6 -8.315 -1.835 -2.459 1.00 0.00 C ATOM 69 O THR A 6 -8.805 -0.706 -2.502 1.00 0.00 O ATOM 70 CB THR A 6 -10.280 -3.369 -2.656 1.00 0.00 C ATOM 71 OG1 THR A 6 -11.233 -2.322 -2.666 1.00 0.00 O ATOM 72 CG2 THR A 6 -10.979 -4.622 -2.175 1.00 0.00 C ATOM 0 HA THR A 6 -8.394 -3.844 -1.738 1.00 0.00 H new ATOM 0 HB THR A 6 -9.886 -3.553 -3.655 1.00 0.00 H new ATOM 0 HG1 THR A 6 -11.106 -1.756 -1.876 1.00 0.00 H new ATOM 0 HG21 THR A 6 -11.830 -4.835 -2.822 1.00 0.00 H new ATOM 0 HG22 THR A 6 -10.283 -5.460 -2.203 1.00 0.00 H new ATOM 0 HG23 THR A 6 -11.328 -4.474 -1.153 1.00 0.00 H new ATOM 80 N GLY A 7 -7.121 -2.125 -2.968 1.00 0.00 N ATOM 81 CA GLY A 7 -6.323 -1.099 -3.615 1.00 0.00 C ATOM 82 C GLY A 7 -4.914 -1.567 -3.934 1.00 0.00 C ATOM 83 O GLY A 7 -4.701 -2.742 -4.233 1.00 0.00 O ATOM 0 H GLY A 7 -6.693 -3.050 -2.944 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.816 -0.788 -4.536 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.273 -0.222 -2.969 1.00 0.00 H new ATOM 87 N PRO A 8 -3.923 -0.658 -3.890 1.00 0.00 N ATOM 88 CA PRO A 8 -2.530 -0.988 -4.192 1.00 0.00 C ATOM 89 C PRO A 8 -1.771 -1.551 -2.990 1.00 0.00 C ATOM 90 O PRO A 8 -1.014 -2.513 -3.122 1.00 0.00 O ATOM 91 CB PRO A 8 -1.957 0.366 -4.601 1.00 0.00 C ATOM 92 CG PRO A 8 -2.710 1.353 -3.775 1.00 0.00 C ATOM 93 CD PRO A 8 -4.086 0.771 -3.559 1.00 0.00 C ATOM 0 HA PRO A 8 -2.446 -1.767 -4.950 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -0.886 0.419 -4.406 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -2.096 0.551 -5.666 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -2.208 1.525 -2.823 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -2.771 2.316 -4.282 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -4.420 0.907 -2.531 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -4.827 1.248 -4.201 1.00 0.00 H new ATOM 101 N CYS A 9 -1.963 -0.941 -1.823 1.00 0.00 N ATOM 102 CA CYS A 9 -1.279 -1.381 -0.609 1.00 0.00 C ATOM 103 C CYS A 9 -1.912 -2.644 -0.033 1.00 0.00 C ATOM 104 O CYS A 9 -1.257 -3.679 0.083 1.00 0.00 O ATOM 105 CB CYS A 9 -1.294 -0.273 0.445 1.00 0.00 C ATOM 106 SG CYS A 9 -0.405 -0.697 1.977 1.00 0.00 S ATOM 0 H CYS A 9 -2.585 -0.143 -1.692 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.249 -1.609 -0.881 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.852 0.627 0.018 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.328 -0.034 0.692 1.00 0.00 H new ATOM 111 N CYS A 10 -3.182 -2.552 0.339 1.00 0.00 N ATOM 112 CA CYS A 10 -3.891 -3.690 0.912 1.00 0.00 C ATOM 113 C CYS A 10 -3.903 -4.867 -0.056 1.00 0.00 C ATOM 114 O CYS A 10 -4.437 -4.774 -1.161 1.00 0.00 O ATOM 115 CB CYS A 10 -5.320 -3.295 1.292 1.00 0.00 C ATOM 116 SG CYS A 10 -6.385 -2.868 -0.124 1.00 0.00 S ATOM 0 H CYS A 10 -3.742 -1.704 0.255 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.364 -3.998 1.815 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -5.778 -4.118 1.840 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -5.280 -2.443 1.971 1.00 0.00 H new ATOM 121 N ARG A 11 -3.300 -5.974 0.370 1.00 0.00 N ATOM 122 CA ARG A 11 -3.228 -7.176 -0.453 1.00 0.00 C ATOM 123 C ARG A 11 -4.608 -7.591 -0.951 1.00 0.00 C ATOM 124 O ARG A 11 -4.910 -7.472 -2.138 1.00 0.00 O ATOM 125 CB ARG A 11 -2.590 -8.321 0.338 1.00 0.00 C ATOM 126 CG ARG A 11 -1.556 -9.105 -0.453 1.00 0.00 C ATOM 127 CD ARG A 11 -0.451 -9.635 0.446 1.00 0.00 C ATOM 128 NE ARG A 11 0.535 -10.413 -0.299 1.00 0.00 N ATOM 129 CZ ARG A 11 1.728 -10.756 0.183 1.00 0.00 C ATOM 130 NH1 ARG A 11 2.086 -10.390 1.407 1.00 0.00 N ATOM 131 NH2 ARG A 11 2.565 -11.466 -0.562 1.00 0.00 N ATOM 0 H ARG A 11 -2.853 -6.062 1.283 1.00 0.00 H new ATOM 0 HA ARG A 11 -2.609 -6.950 -1.321 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.119 -7.915 1.233 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -3.373 -9.002 0.671 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -2.041 -9.937 -0.964 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -1.125 -8.466 -1.223 1.00 0.00 H new ATOM 0 HD2 ARG A 11 0.045 -8.800 0.941 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -0.887 -10.256 1.228 1.00 0.00 H new ATOM 0 HE ARG A 11 0.296 -10.711 -1.245 1.00 0.00 H new ATOM 0 HH11 ARG A 11 1.446 -9.843 1.983 1.00 0.00 H new ATOM 0 HH12 ARG A 11 3.001 -10.655 1.772 1.00 0.00 H new ATOM 0 HH21 ARG A 11 2.295 -11.749 -1.504 1.00 0.00 H new ATOM 0 HH22 ARG A 11 3.479 -11.729 -0.193 1.00 0.00 H new ATOM 145 N GLN A 12 -5.441 -8.087 -0.041 1.00 0.00 N ATOM 146 CA GLN A 12 -6.783 -8.525 -0.404 1.00 0.00 C ATOM 147 C GLN A 12 -7.809 -8.195 0.680 1.00 0.00 C ATOM 148 O GLN A 12 -8.959 -8.625 0.597 1.00 0.00 O ATOM 149 CB GLN A 12 -6.786 -10.030 -0.668 1.00 0.00 C ATOM 150 CG GLN A 12 -6.107 -10.422 -1.970 1.00 0.00 C ATOM 151 CD GLN A 12 -5.689 -11.879 -1.994 1.00 0.00 C ATOM 152 OE1 GLN A 12 -5.091 -12.380 -1.042 1.00 0.00 O ATOM 153 NE2 GLN A 12 -6.001 -12.566 -3.086 1.00 0.00 N ATOM 0 H GLN A 12 -5.212 -8.195 0.947 1.00 0.00 H new ATOM 0 HA GLN A 12 -7.068 -7.986 -1.308 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -6.287 -10.536 0.159 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -7.816 -10.385 -0.684 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -6.785 -10.229 -2.801 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -5.229 -9.794 -2.121 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -6.498 -12.110 -3.851 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -5.744 -13.550 -3.160 1.00 0.00 H new ATOM 162 N CYS A 13 -7.402 -7.435 1.694 1.00 0.00 N ATOM 163 CA CYS A 13 -8.319 -7.073 2.770 1.00 0.00 C ATOM 164 C CYS A 13 -7.689 -6.097 3.762 1.00 0.00 C ATOM 165 O CYS A 13 -8.373 -5.220 4.290 1.00 0.00 O ATOM 166 CB CYS A 13 -8.788 -8.329 3.508 1.00 0.00 C ATOM 167 SG CYS A 13 -9.967 -8.001 4.860 1.00 0.00 S ATOM 0 H CYS A 13 -6.457 -7.063 1.793 1.00 0.00 H new ATOM 0 HA CYS A 13 -9.173 -6.573 2.312 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -9.253 -9.006 2.791 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -7.918 -8.844 3.916 1.00 0.00 H new ATOM 0 HG CYS A 13 -9.876 -6.756 5.222 1.00 0.00 H new ATOM 172 N LYS A 14 -6.395 -6.251 4.026 1.00 0.00 N ATOM 173 CA LYS A 14 -5.711 -5.375 4.970 1.00 0.00 C ATOM 174 C LYS A 14 -4.516 -4.691 4.322 1.00 0.00 C ATOM 175 O LYS A 14 -3.767 -5.309 3.566 1.00 0.00 O ATOM 176 CB LYS A 14 -5.254 -6.170 6.194 1.00 0.00 C ATOM 177 CG LYS A 14 -5.338 -5.387 7.494 1.00 0.00 C ATOM 178 CD LYS A 14 -4.259 -5.819 8.475 1.00 0.00 C ATOM 179 CE LYS A 14 -4.470 -7.250 8.939 1.00 0.00 C ATOM 180 NZ LYS A 14 -3.678 -8.219 8.132 1.00 0.00 N ATOM 0 H LYS A 14 -5.804 -6.967 3.604 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.416 -4.605 5.283 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -5.864 -7.069 6.281 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -4.225 -6.496 6.042 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -5.237 -4.322 7.286 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -6.320 -5.532 7.944 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.280 -5.729 8.004 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.261 -5.152 9.337 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.188 -7.336 9.988 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -5.529 -7.501 8.871 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.572 -9.108 8.662 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.170 -8.407 7.235 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -2.738 -7.820 7.934 1.00 0.00 H new ATOM 194 N LEU A 15 -4.339 -3.409 4.631 1.00 0.00 N ATOM 195 CA LEU A 15 -3.227 -2.641 4.083 1.00 0.00 C ATOM 196 C LEU A 15 -1.910 -3.382 4.289 1.00 0.00 C ATOM 197 O LEU A 15 -1.598 -3.817 5.396 1.00 0.00 O ATOM 198 CB LEU A 15 -3.148 -1.239 4.711 1.00 0.00 C ATOM 199 CG LEU A 15 -3.572 -1.107 6.184 1.00 0.00 C ATOM 200 CD1 LEU A 15 -5.082 -0.960 6.306 1.00 0.00 C ATOM 201 CD2 LEU A 15 -3.074 -2.283 7.016 1.00 0.00 C ATOM 0 H LEU A 15 -4.950 -2.883 5.256 1.00 0.00 H new ATOM 0 HA LEU A 15 -3.404 -2.523 3.014 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.121 -0.885 4.621 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -3.769 -0.567 4.118 1.00 0.00 H new ATOM 0 HG LEU A 15 -3.109 -0.203 6.578 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -5.355 -0.869 7.357 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -5.405 -0.069 5.768 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -5.569 -1.837 5.880 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -3.392 -2.157 8.051 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -3.488 -3.210 6.620 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -1.986 -2.324 6.973 1.00 0.00 H new ATOM 213 N LYS A 16 -1.142 -3.535 3.214 1.00 0.00 N ATOM 214 CA LYS A 16 0.136 -4.233 3.289 1.00 0.00 C ATOM 215 C LYS A 16 0.959 -3.734 4.478 1.00 0.00 C ATOM 216 O LYS A 16 0.794 -2.597 4.921 1.00 0.00 O ATOM 217 CB LYS A 16 0.923 -4.046 1.990 1.00 0.00 C ATOM 218 CG LYS A 16 0.805 -5.220 1.032 1.00 0.00 C ATOM 219 CD LYS A 16 1.242 -4.839 -0.373 1.00 0.00 C ATOM 220 CE LYS A 16 0.390 -5.529 -1.427 1.00 0.00 C ATOM 221 NZ LYS A 16 0.371 -4.771 -2.709 1.00 0.00 N ATOM 0 H LYS A 16 -1.381 -3.187 2.286 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.065 -5.295 3.430 1.00 0.00 H new ATOM 0 HB2 LYS A 16 0.573 -3.143 1.490 1.00 0.00 H new ATOM 0 HB3 LYS A 16 1.974 -3.889 2.231 1.00 0.00 H new ATOM 0 HG2 LYS A 16 1.416 -6.048 1.392 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.227 -5.571 1.011 1.00 0.00 H new ATOM 0 HD2 LYS A 16 1.172 -3.758 -0.497 1.00 0.00 H new ATOM 0 HD3 LYS A 16 2.288 -5.109 -0.516 1.00 0.00 H new ATOM 0 HE2 LYS A 16 0.775 -6.533 -1.605 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -0.629 -5.639 -1.055 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 0.200 -5.427 -3.498 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -0.387 -4.059 -2.680 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 1.286 -4.297 -2.845 1.00 0.00 H new ATOM 235 N PRO A 17 1.855 -4.579 5.014 1.00 0.00 N ATOM 236 CA PRO A 17 2.699 -4.218 6.157 1.00 0.00 C ATOM 237 C PRO A 17 3.439 -2.902 5.940 1.00 0.00 C ATOM 238 O PRO A 17 4.057 -2.692 4.898 1.00 0.00 O ATOM 239 CB PRO A 17 3.696 -5.383 6.266 1.00 0.00 C ATOM 240 CG PRO A 17 3.531 -6.176 5.010 1.00 0.00 C ATOM 241 CD PRO A 17 2.120 -5.947 4.555 1.00 0.00 C ATOM 0 HA PRO A 17 2.107 -4.068 7.060 1.00 0.00 H new ATOM 0 HB2 PRO A 17 4.717 -5.016 6.366 1.00 0.00 H new ATOM 0 HB3 PRO A 17 3.490 -5.994 7.145 1.00 0.00 H new ATOM 0 HG2 PRO A 17 4.243 -5.854 4.250 1.00 0.00 H new ATOM 0 HG3 PRO A 17 3.715 -7.235 5.191 1.00 0.00 H new ATOM 0 HD2 PRO A 17 2.023 -6.038 3.473 1.00 0.00 H new ATOM 0 HD3 PRO A 17 1.429 -6.664 4.998 1.00 0.00 H new ATOM 249 N ALA A 18 3.376 -2.019 6.934 1.00 0.00 N ATOM 250 CA ALA A 18 4.044 -0.723 6.854 1.00 0.00 C ATOM 251 C ALA A 18 5.485 -0.877 6.376 1.00 0.00 C ATOM 252 O ALA A 18 6.051 -1.970 6.426 1.00 0.00 O ATOM 253 CB ALA A 18 4.006 -0.026 8.205 1.00 0.00 C ATOM 0 H ALA A 18 2.869 -2.178 7.805 1.00 0.00 H new ATOM 0 HA ALA A 18 3.511 -0.111 6.127 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.508 0.939 8.131 1.00 0.00 H new ATOM 0 HB2 ALA A 18 2.970 0.126 8.507 1.00 0.00 H new ATOM 0 HB3 ALA A 18 4.513 -0.643 8.947 1.00 0.00 H new ATOM 259 N GLY A 19 6.072 0.219 5.909 1.00 0.00 N ATOM 260 CA GLY A 19 7.439 0.174 5.424 1.00 0.00 C ATOM 261 C GLY A 19 7.613 -0.817 4.289 1.00 0.00 C ATOM 262 O GLY A 19 8.705 -1.344 4.075 1.00 0.00 O ATOM 0 H GLY A 19 5.627 1.136 5.858 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.735 1.167 5.086 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.105 -0.095 6.244 1.00 0.00 H new ATOM 266 N THR A 20 6.530 -1.069 3.560 1.00 0.00 N ATOM 267 CA THR A 20 6.556 -2.000 2.440 1.00 0.00 C ATOM 268 C THR A 20 6.009 -1.336 1.183 1.00 0.00 C ATOM 269 O THR A 20 5.032 -0.590 1.240 1.00 0.00 O ATOM 270 CB THR A 20 5.735 -3.248 2.768 1.00 0.00 C ATOM 271 OG1 THR A 20 6.118 -3.787 4.021 1.00 0.00 O ATOM 272 CG2 THR A 20 5.869 -4.345 1.735 1.00 0.00 C ATOM 0 H THR A 20 5.620 -0.639 3.727 1.00 0.00 H new ATOM 0 HA THR A 20 7.590 -2.293 2.261 1.00 0.00 H new ATOM 0 HB THR A 20 4.698 -2.913 2.783 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.710 -3.262 4.741 1.00 0.00 H new ATOM 0 HG21 THR A 20 5.261 -5.200 2.031 1.00 0.00 H new ATOM 0 HG22 THR A 20 5.530 -3.976 0.767 1.00 0.00 H new ATOM 0 HG23 THR A 20 6.913 -4.651 1.662 1.00 0.00 H new ATOM 280 N THR A 21 6.642 -1.610 0.049 1.00 0.00 N ATOM 281 CA THR A 21 6.210 -1.033 -1.217 1.00 0.00 C ATOM 282 C THR A 21 4.768 -1.420 -1.523 1.00 0.00 C ATOM 283 O THR A 21 4.449 -2.600 -1.675 1.00 0.00 O ATOM 284 CB THR A 21 7.130 -1.478 -2.354 1.00 0.00 C ATOM 285 OG1 THR A 21 8.121 -2.376 -1.883 1.00 0.00 O ATOM 286 CG2 THR A 21 7.837 -0.321 -3.023 1.00 0.00 C ATOM 0 H THR A 21 7.453 -2.225 -0.020 1.00 0.00 H new ATOM 0 HA THR A 21 6.265 0.052 -1.130 1.00 0.00 H new ATOM 0 HB THR A 21 6.481 -1.964 -3.082 1.00 0.00 H new ATOM 0 HG1 THR A 21 7.705 -3.235 -1.661 1.00 0.00 H new ATOM 0 HG21 THR A 21 8.476 -0.698 -3.822 1.00 0.00 H new ATOM 0 HG22 THR A 21 7.099 0.364 -3.441 1.00 0.00 H new ATOM 0 HG23 THR A 21 8.447 0.206 -2.289 1.00 0.00 H new ATOM 294 N CYS A 22 3.900 -0.419 -1.608 1.00 0.00 N ATOM 295 CA CYS A 22 2.490 -0.655 -1.891 1.00 0.00 C ATOM 296 C CYS A 22 2.116 -0.152 -3.279 1.00 0.00 C ATOM 297 O CYS A 22 1.090 0.505 -3.454 1.00 0.00 O ATOM 298 CB CYS A 22 1.605 0.022 -0.838 1.00 0.00 C ATOM 299 SG CYS A 22 2.168 1.679 -0.322 1.00 0.00 S ATOM 0 H CYS A 22 4.148 0.563 -1.485 1.00 0.00 H new ATOM 0 HA CYS A 22 2.323 -1.732 -1.856 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.592 0.104 -1.232 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.554 -0.620 0.041 1.00 0.00 H new ATOM 304 N TRP A 23 2.946 -0.462 -4.270 1.00 0.00 N ATOM 305 CA TRP A 23 2.675 -0.029 -5.634 1.00 0.00 C ATOM 306 C TRP A 23 3.706 -0.569 -6.618 1.00 0.00 C ATOM 307 O TRP A 23 3.413 -1.467 -7.408 1.00 0.00 O ATOM 308 CB TRP A 23 2.638 1.498 -5.706 1.00 0.00 C ATOM 309 CG TRP A 23 1.606 2.019 -6.656 1.00 0.00 C ATOM 310 CD1 TRP A 23 0.850 1.291 -7.525 1.00 0.00 C ATOM 311 CD2 TRP A 23 1.220 3.384 -6.833 1.00 0.00 C ATOM 312 NE1 TRP A 23 0.014 2.119 -8.232 1.00 0.00 N ATOM 313 CE2 TRP A 23 0.222 3.409 -7.824 1.00 0.00 C ATOM 314 CE3 TRP A 23 1.620 4.585 -6.247 1.00 0.00 C ATOM 315 CZ2 TRP A 23 -0.381 4.591 -8.241 1.00 0.00 C ATOM 316 CZ3 TRP A 23 1.022 5.760 -6.663 1.00 0.00 C ATOM 317 CH2 TRP A 23 0.030 5.755 -7.651 1.00 0.00 C ATOM 0 H TRP A 23 3.802 -1.005 -4.156 1.00 0.00 H new ATOM 0 HA TRP A 23 1.702 -0.432 -5.917 1.00 0.00 H new ATOM 0 HB2 TRP A 23 2.441 1.897 -4.711 1.00 0.00 H new ATOM 0 HB3 TRP A 23 3.619 1.865 -6.008 1.00 0.00 H new ATOM 0 HD1 TRP A 23 0.901 0.218 -7.641 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -0.653 1.822 -8.944 1.00 0.00 H new ATOM 0 HE3 TRP A 23 2.383 4.597 -5.482 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -1.146 4.590 -9.003 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 1.325 6.697 -6.219 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -0.420 6.689 -7.954 1.00 0.00 H new ATOM 328 N LYS A 24 4.905 -0.005 -6.578 1.00 0.00 N ATOM 329 CA LYS A 24 5.972 -0.418 -7.482 1.00 0.00 C ATOM 330 C LYS A 24 5.532 -0.237 -8.933 1.00 0.00 C ATOM 331 O LYS A 24 5.643 -1.152 -9.749 1.00 0.00 O ATOM 332 CB LYS A 24 6.353 -1.876 -7.223 1.00 0.00 C ATOM 333 CG LYS A 24 7.550 -2.346 -8.033 1.00 0.00 C ATOM 334 CD LYS A 24 7.396 -3.795 -8.467 1.00 0.00 C ATOM 335 CE LYS A 24 8.747 -4.466 -8.655 1.00 0.00 C ATOM 336 NZ LYS A 24 9.404 -4.768 -7.354 1.00 0.00 N ATOM 0 H LYS A 24 5.164 0.739 -5.930 1.00 0.00 H new ATOM 0 HA LYS A 24 6.846 0.208 -7.300 1.00 0.00 H new ATOM 0 HB2 LYS A 24 6.570 -2.003 -6.162 1.00 0.00 H new ATOM 0 HB3 LYS A 24 5.498 -2.512 -7.452 1.00 0.00 H new ATOM 0 HG2 LYS A 24 7.667 -1.712 -8.912 1.00 0.00 H new ATOM 0 HG3 LYS A 24 8.458 -2.238 -7.439 1.00 0.00 H new ATOM 0 HD2 LYS A 24 6.818 -4.340 -7.721 1.00 0.00 H new ATOM 0 HD3 LYS A 24 6.834 -3.839 -9.400 1.00 0.00 H new ATOM 0 HE2 LYS A 24 8.618 -5.390 -9.219 1.00 0.00 H new ATOM 0 HE3 LYS A 24 9.394 -3.819 -9.247 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 10.194 -5.426 -7.509 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 9.764 -3.887 -6.934 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 8.713 -5.202 -6.709 1.00 0.00 H new ATOM 350 N THR A 25 5.017 0.951 -9.238 1.00 0.00 N ATOM 351 CA THR A 25 4.538 1.266 -10.580 1.00 0.00 C ATOM 352 C THR A 25 5.691 1.376 -11.578 1.00 0.00 C ATOM 353 O THR A 25 5.927 2.437 -12.157 1.00 0.00 O ATOM 354 CB THR A 25 3.730 2.569 -10.551 1.00 0.00 C ATOM 355 OG1 THR A 25 2.578 2.423 -9.741 1.00 0.00 O ATOM 356 CG2 THR A 25 3.270 3.031 -11.918 1.00 0.00 C ATOM 0 H THR A 25 4.921 1.715 -8.569 1.00 0.00 H new ATOM 0 HA THR A 25 3.896 0.450 -10.910 1.00 0.00 H new ATOM 0 HB THR A 25 4.412 3.317 -10.147 1.00 0.00 H new ATOM 0 HG1 THR A 25 2.847 2.181 -8.830 1.00 0.00 H new ATOM 0 HG21 THR A 25 2.705 3.958 -11.818 1.00 0.00 H new ATOM 0 HG22 THR A 25 4.138 3.202 -12.555 1.00 0.00 H new ATOM 0 HG23 THR A 25 2.636 2.266 -12.366 1.00 0.00 H new ATOM 364 N SER A 26 6.399 0.268 -11.782 1.00 0.00 N ATOM 365 CA SER A 26 7.521 0.219 -12.715 1.00 0.00 C ATOM 366 C SER A 26 8.727 0.968 -12.167 1.00 0.00 C ATOM 367 O SER A 26 9.821 0.415 -12.060 1.00 0.00 O ATOM 368 CB SER A 26 7.118 0.802 -14.072 1.00 0.00 C ATOM 369 OG SER A 26 8.003 0.376 -15.093 1.00 0.00 O ATOM 0 H SER A 26 6.213 -0.616 -11.308 1.00 0.00 H new ATOM 0 HA SER A 26 7.797 -0.827 -12.845 1.00 0.00 H new ATOM 0 HB2 SER A 26 6.101 0.494 -14.316 1.00 0.00 H new ATOM 0 HB3 SER A 26 7.117 1.891 -14.018 1.00 0.00 H new ATOM 0 HG SER A 26 7.723 0.760 -15.950 1.00 0.00 H new ATOM 375 N VAL A 27 8.519 2.231 -11.835 1.00 0.00 N ATOM 376 CA VAL A 27 9.587 3.068 -11.310 1.00 0.00 C ATOM 377 C VAL A 27 9.120 3.882 -10.107 1.00 0.00 C ATOM 378 O VAL A 27 9.871 4.083 -9.153 1.00 0.00 O ATOM 379 CB VAL A 27 10.119 4.017 -12.399 1.00 0.00 C ATOM 380 CG1 VAL A 27 9.100 5.102 -12.723 1.00 0.00 C ATOM 381 CG2 VAL A 27 11.447 4.627 -11.976 1.00 0.00 C ATOM 0 H VAL A 27 7.618 2.701 -11.920 1.00 0.00 H new ATOM 0 HA VAL A 27 10.389 2.404 -10.987 1.00 0.00 H new ATOM 0 HB VAL A 27 10.285 3.435 -13.305 1.00 0.00 H new ATOM 0 HG11 VAL A 27 9.501 5.759 -13.495 1.00 0.00 H new ATOM 0 HG12 VAL A 27 8.179 4.641 -13.081 1.00 0.00 H new ATOM 0 HG13 VAL A 27 8.890 5.683 -11.825 1.00 0.00 H new ATOM 0 HG21 VAL A 27 11.807 5.295 -12.759 1.00 0.00 H new ATOM 0 HG22 VAL A 27 11.311 5.190 -11.053 1.00 0.00 H new ATOM 0 HG23 VAL A 27 12.176 3.834 -11.813 1.00 0.00 H new ATOM 391 N SER A 28 7.876 4.347 -10.162 1.00 0.00 N ATOM 392 CA SER A 28 7.298 5.140 -9.081 1.00 0.00 C ATOM 393 C SER A 28 7.613 4.526 -7.721 1.00 0.00 C ATOM 394 O SER A 28 8.377 5.086 -6.937 1.00 0.00 O ATOM 395 CB SER A 28 5.783 5.254 -9.268 1.00 0.00 C ATOM 396 OG SER A 28 5.346 6.589 -9.083 1.00 0.00 O ATOM 0 H SER A 28 7.245 4.188 -10.948 1.00 0.00 H new ATOM 0 HA SER A 28 7.741 6.136 -9.114 1.00 0.00 H new ATOM 0 HB2 SER A 28 5.510 4.914 -10.267 1.00 0.00 H new ATOM 0 HB3 SER A 28 5.276 4.600 -8.559 1.00 0.00 H new ATOM 0 HG SER A 28 4.389 6.651 -9.286 1.00 0.00 H new ATOM 402 N SER A 29 7.021 3.366 -7.461 1.00 0.00 N ATOM 403 CA SER A 29 7.228 2.647 -6.206 1.00 0.00 C ATOM 404 C SER A 29 6.972 3.539 -4.995 1.00 0.00 C ATOM 405 O SER A 29 7.719 4.480 -4.728 1.00 0.00 O ATOM 406 CB SER A 29 8.645 2.071 -6.142 1.00 0.00 C ATOM 407 OG SER A 29 9.586 2.949 -6.734 1.00 0.00 O ATOM 0 H SER A 29 6.387 2.898 -8.109 1.00 0.00 H new ATOM 0 HA SER A 29 6.508 1.829 -6.179 1.00 0.00 H new ATOM 0 HB2 SER A 29 8.919 1.888 -5.103 1.00 0.00 H new ATOM 0 HB3 SER A 29 8.672 1.108 -6.653 1.00 0.00 H new ATOM 0 HG SER A 29 9.504 3.838 -6.330 1.00 0.00 H new ATOM 413 N HIS A 30 5.908 3.231 -4.263 1.00 0.00 N ATOM 414 CA HIS A 30 5.546 3.997 -3.078 1.00 0.00 C ATOM 415 C HIS A 30 5.340 3.076 -1.879 1.00 0.00 C ATOM 416 O HIS A 30 4.558 2.127 -1.939 1.00 0.00 O ATOM 417 CB HIS A 30 4.277 4.805 -3.350 1.00 0.00 C ATOM 418 CG HIS A 30 4.370 5.659 -4.577 1.00 0.00 C ATOM 419 ND1 HIS A 30 4.092 7.009 -4.580 1.00 0.00 N ATOM 420 CD2 HIS A 30 4.707 5.344 -5.850 1.00 0.00 C ATOM 421 CE1 HIS A 30 4.253 7.486 -5.802 1.00 0.00 C ATOM 422 NE2 HIS A 30 4.626 6.497 -6.591 1.00 0.00 N ATOM 0 H HIS A 30 5.280 2.454 -4.470 1.00 0.00 H new ATOM 0 HA HIS A 30 6.362 4.681 -2.844 1.00 0.00 H new ATOM 0 HB2 HIS A 30 3.435 4.121 -3.455 1.00 0.00 H new ATOM 0 HB3 HIS A 30 4.067 5.440 -2.489 1.00 0.00 H new ATOM 0 HD2 HIS A 30 4.988 4.367 -6.215 1.00 0.00 H new ATOM 0 HE1 HIS A 30 4.104 8.512 -6.104 1.00 0.00 H new ATOM 0 HE2 HIS A 30 4.822 6.576 -7.589 1.00 0.00 H new ATOM 431 N TYR A 31 6.053 3.358 -0.793 1.00 0.00 N ATOM 432 CA TYR A 31 5.956 2.551 0.419 1.00 0.00 C ATOM 433 C TYR A 31 4.683 2.872 1.196 1.00 0.00 C ATOM 434 O TYR A 31 4.164 3.986 1.125 1.00 0.00 O ATOM 435 CB TYR A 31 7.180 2.781 1.308 1.00 0.00 C ATOM 436 CG TYR A 31 8.323 1.833 1.023 1.00 0.00 C ATOM 437 CD1 TYR A 31 8.803 1.662 -0.269 1.00 0.00 C ATOM 438 CD2 TYR A 31 8.921 1.109 2.047 1.00 0.00 C ATOM 439 CE1 TYR A 31 9.847 0.796 -0.534 1.00 0.00 C ATOM 440 CE2 TYR A 31 9.967 0.242 1.790 1.00 0.00 C ATOM 441 CZ TYR A 31 10.425 0.089 0.499 1.00 0.00 C ATOM 442 OH TYR A 31 11.466 -0.774 0.240 1.00 0.00 O ATOM 0 H TYR A 31 6.705 4.140 -0.727 1.00 0.00 H new ATOM 0 HA TYR A 31 5.919 1.503 0.121 1.00 0.00 H new ATOM 0 HB2 TYR A 31 7.527 3.806 1.175 1.00 0.00 H new ATOM 0 HB3 TYR A 31 6.885 2.677 2.352 1.00 0.00 H new ATOM 0 HD1 TYR A 31 8.353 2.215 -1.080 1.00 0.00 H new ATOM 0 HD2 TYR A 31 8.563 1.225 3.059 1.00 0.00 H new ATOM 0 HE1 TYR A 31 10.208 0.674 -1.545 1.00 0.00 H new ATOM 0 HE2 TYR A 31 10.423 -0.313 2.597 1.00 0.00 H new ATOM 0 HH TYR A 31 11.760 -1.192 1.076 1.00 0.00 H new ATOM 452 N CYS A 32 4.188 1.887 1.941 1.00 0.00 N ATOM 453 CA CYS A 32 2.978 2.061 2.736 1.00 0.00 C ATOM 454 C CYS A 32 3.321 2.432 4.172 1.00 0.00 C ATOM 455 O CYS A 32 4.490 2.465 4.556 1.00 0.00 O ATOM 456 CB CYS A 32 2.138 0.783 2.717 1.00 0.00 C ATOM 457 SG CYS A 32 0.343 1.079 2.611 1.00 0.00 S ATOM 0 H CYS A 32 4.607 0.960 2.010 1.00 0.00 H new ATOM 0 HA CYS A 32 2.400 2.873 2.295 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.446 0.170 1.870 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.349 0.208 3.619 1.00 0.00 H new ATOM 462 N THR A 33 2.291 2.706 4.960 1.00 0.00 N ATOM 463 CA THR A 33 2.471 3.071 6.358 1.00 0.00 C ATOM 464 C THR A 33 1.618 2.187 7.263 1.00 0.00 C ATOM 465 O THR A 33 1.355 2.533 8.414 1.00 0.00 O ATOM 466 CB THR A 33 2.109 4.543 6.575 1.00 0.00 C ATOM 467 OG1 THR A 33 0.708 4.701 6.711 1.00 0.00 O ATOM 468 CG2 THR A 33 2.564 5.447 5.448 1.00 0.00 C ATOM 0 H THR A 33 1.318 2.682 4.653 1.00 0.00 H new ATOM 0 HA THR A 33 3.520 2.921 6.615 1.00 0.00 H new ATOM 0 HB THR A 33 2.631 4.835 7.486 1.00 0.00 H new ATOM 0 HG1 THR A 33 0.498 5.648 6.851 1.00 0.00 H new ATOM 0 HG21 THR A 33 2.275 6.475 5.667 1.00 0.00 H new ATOM 0 HG22 THR A 33 3.648 5.388 5.349 1.00 0.00 H new ATOM 0 HG23 THR A 33 2.097 5.129 4.516 1.00 0.00 H new ATOM 476 N GLY A 34 1.186 1.043 6.733 1.00 0.00 N ATOM 477 CA GLY A 34 0.364 0.127 7.507 1.00 0.00 C ATOM 478 C GLY A 34 -0.782 0.827 8.214 1.00 0.00 C ATOM 479 O GLY A 34 -1.130 0.477 9.342 1.00 0.00 O ATOM 0 H GLY A 34 1.391 0.735 5.782 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -0.037 -0.642 6.847 1.00 0.00 H new ATOM 0 HA3 GLY A 34 0.986 -0.379 8.245 1.00 0.00 H new ATOM 483 N ARG A 35 -1.367 1.821 7.551 1.00 0.00 N ATOM 484 CA ARG A 35 -2.475 2.575 8.128 1.00 0.00 C ATOM 485 C ARG A 35 -3.726 2.468 7.262 1.00 0.00 C ATOM 486 O ARG A 35 -4.837 2.337 7.776 1.00 0.00 O ATOM 487 CB ARG A 35 -2.084 4.044 8.300 1.00 0.00 C ATOM 488 CG ARG A 35 -3.080 4.845 9.121 1.00 0.00 C ATOM 489 CD ARG A 35 -2.385 5.906 9.959 1.00 0.00 C ATOM 490 NE ARG A 35 -3.233 6.387 11.047 1.00 0.00 N ATOM 491 CZ ARG A 35 -2.777 7.065 12.098 1.00 0.00 C ATOM 492 NH1 ARG A 35 -1.484 7.344 12.207 1.00 0.00 N ATOM 493 NH2 ARG A 35 -3.616 7.465 13.044 1.00 0.00 N ATOM 0 H ARG A 35 -1.093 2.122 6.616 1.00 0.00 H new ATOM 0 HA ARG A 35 -2.699 2.146 9.105 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -1.106 4.098 8.777 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -1.984 4.503 7.316 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -3.802 5.320 8.457 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -3.639 4.174 9.773 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -1.464 5.496 10.372 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -2.103 6.744 9.322 1.00 0.00 H new ATOM 0 HE ARG A 35 -4.233 6.192 10.999 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -0.834 7.039 11.483 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -1.141 7.864 13.015 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -4.611 7.253 12.966 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -3.267 7.984 13.849 1.00 0.00 H new ATOM 507 N SER A 36 -3.540 2.529 5.949 1.00 0.00 N ATOM 508 CA SER A 36 -4.661 2.443 5.018 1.00 0.00 C ATOM 509 C SER A 36 -4.242 1.773 3.714 1.00 0.00 C ATOM 510 O SER A 36 -3.058 1.728 3.380 1.00 0.00 O ATOM 511 CB SER A 36 -5.219 3.838 4.730 1.00 0.00 C ATOM 512 OG SER A 36 -5.416 4.566 5.930 1.00 0.00 O ATOM 0 H SER A 36 -2.628 2.637 5.505 1.00 0.00 H new ATOM 0 HA SER A 36 -5.437 1.835 5.482 1.00 0.00 H new ATOM 0 HB2 SER A 36 -4.532 4.381 4.080 1.00 0.00 H new ATOM 0 HB3 SER A 36 -6.164 3.752 4.194 1.00 0.00 H new ATOM 0 HG SER A 36 -5.772 5.454 5.719 1.00 0.00 H new ATOM 518 N CYS A 37 -5.222 1.255 2.980 1.00 0.00 N ATOM 519 CA CYS A 37 -4.956 0.590 1.710 1.00 0.00 C ATOM 520 C CYS A 37 -4.484 1.598 0.665 1.00 0.00 C ATOM 521 O CYS A 37 -3.811 1.237 -0.300 1.00 0.00 O ATOM 522 CB CYS A 37 -6.211 -0.135 1.215 1.00 0.00 C ATOM 523 SG CYS A 37 -6.036 -0.891 -0.435 1.00 0.00 S ATOM 0 H CYS A 37 -6.207 1.283 3.243 1.00 0.00 H new ATOM 0 HA CYS A 37 -4.165 -0.144 1.866 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -6.475 -0.912 1.932 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -7.040 0.572 1.192 1.00 0.00 H new ATOM 528 N GLU A 38 -4.840 2.862 0.867 1.00 0.00 N ATOM 529 CA GLU A 38 -4.450 3.921 -0.056 1.00 0.00 C ATOM 530 C GLU A 38 -2.955 4.206 0.051 1.00 0.00 C ATOM 531 O GLU A 38 -2.524 5.015 0.872 1.00 0.00 O ATOM 532 CB GLU A 38 -5.246 5.195 0.229 1.00 0.00 C ATOM 533 CG GLU A 38 -6.752 4.999 0.162 1.00 0.00 C ATOM 534 CD GLU A 38 -7.351 4.625 1.503 1.00 0.00 C ATOM 535 OE1 GLU A 38 -8.335 3.856 1.520 1.00 0.00 O ATOM 536 OE2 GLU A 38 -6.837 5.102 2.537 1.00 0.00 O ATOM 0 H GLU A 38 -5.397 3.178 1.661 1.00 0.00 H new ATOM 0 HA GLU A 38 -4.669 3.586 -1.070 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -4.980 5.566 1.219 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -4.956 5.963 -0.488 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -7.218 5.916 -0.197 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -6.981 4.219 -0.564 1.00 0.00 H new ATOM 543 N CYS A 39 -2.168 3.534 -0.784 1.00 0.00 N ATOM 544 CA CYS A 39 -0.718 3.712 -0.785 1.00 0.00 C ATOM 545 C CYS A 39 -0.349 5.191 -0.907 1.00 0.00 C ATOM 546 O CYS A 39 -0.893 5.906 -1.749 1.00 0.00 O ATOM 547 CB CYS A 39 -0.092 2.919 -1.936 1.00 0.00 C ATOM 548 SG CYS A 39 1.730 2.872 -1.906 1.00 0.00 S ATOM 0 H CYS A 39 -2.510 2.860 -1.470 1.00 0.00 H new ATOM 0 HA CYS A 39 -0.328 3.339 0.162 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -0.471 1.898 -1.907 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -0.418 3.353 -2.881 1.00 0.00 H new ATOM 553 N PRO A 40 0.582 5.674 -0.062 1.00 0.00 N ATOM 554 CA PRO A 40 1.014 7.076 -0.083 1.00 0.00 C ATOM 555 C PRO A 40 1.409 7.543 -1.479 1.00 0.00 C ATOM 556 O PRO A 40 1.662 6.730 -2.369 1.00 0.00 O ATOM 557 CB PRO A 40 2.227 7.088 0.848 1.00 0.00 C ATOM 558 CG PRO A 40 1.998 5.949 1.780 1.00 0.00 C ATOM 559 CD PRO A 40 1.284 4.896 0.977 1.00 0.00 C ATOM 0 HA PRO A 40 0.216 7.751 0.225 1.00 0.00 H new ATOM 0 HB2 PRO A 40 3.155 6.963 0.291 1.00 0.00 H new ATOM 0 HB3 PRO A 40 2.303 8.032 1.387 1.00 0.00 H new ATOM 0 HG2 PRO A 40 2.942 5.569 2.171 1.00 0.00 H new ATOM 0 HG3 PRO A 40 1.400 6.259 2.637 1.00 0.00 H new ATOM 0 HD2 PRO A 40 1.982 4.182 0.541 1.00 0.00 H new ATOM 0 HD3 PRO A 40 0.587 4.326 1.592 1.00 0.00 H new ATOM 567 N SER A 41 1.460 8.859 -1.665 1.00 0.00 N ATOM 568 CA SER A 41 1.825 9.435 -2.953 1.00 0.00 C ATOM 569 C SER A 41 3.296 9.838 -2.975 1.00 0.00 C ATOM 570 O SER A 41 3.691 10.743 -3.712 1.00 0.00 O ATOM 571 CB SER A 41 0.947 10.651 -3.258 1.00 0.00 C ATOM 572 OG SER A 41 -0.337 10.253 -3.708 1.00 0.00 O ATOM 0 H SER A 41 1.253 9.545 -0.940 1.00 0.00 H new ATOM 0 HA SER A 41 1.665 8.676 -3.719 1.00 0.00 H new ATOM 0 HB2 SER A 41 0.848 11.266 -2.363 1.00 0.00 H new ATOM 0 HB3 SER A 41 1.427 11.269 -4.017 1.00 0.00 H new ATOM 0 HG SER A 41 -0.879 11.048 -3.894 1.00 0.00 H new ATOM 578 N TYR A 42 4.105 9.161 -2.166 1.00 0.00 N ATOM 579 CA TYR A 42 5.533 9.449 -2.097 1.00 0.00 C ATOM 580 C TYR A 42 6.346 8.156 -2.056 1.00 0.00 C ATOM 581 O TYR A 42 5.907 7.156 -1.488 1.00 0.00 O ATOM 582 CB TYR A 42 5.844 10.305 -0.867 1.00 0.00 C ATOM 583 CG TYR A 42 5.641 9.581 0.446 1.00 0.00 C ATOM 584 CD1 TYR A 42 4.481 9.761 1.189 1.00 0.00 C ATOM 585 CD2 TYR A 42 6.610 8.718 0.940 1.00 0.00 C ATOM 586 CE1 TYR A 42 4.294 9.101 2.389 1.00 0.00 C ATOM 587 CE2 TYR A 42 6.430 8.054 2.139 1.00 0.00 C ATOM 588 CZ TYR A 42 5.271 8.249 2.859 1.00 0.00 C ATOM 589 OH TYR A 42 5.087 7.590 4.053 1.00 0.00 O ATOM 0 H TYR A 42 3.796 8.410 -1.549 1.00 0.00 H new ATOM 0 HA TYR A 42 5.812 10.003 -2.993 1.00 0.00 H new ATOM 0 HB2 TYR A 42 6.877 10.648 -0.926 1.00 0.00 H new ATOM 0 HB3 TYR A 42 5.211 11.193 -0.884 1.00 0.00 H new ATOM 0 HD1 TYR A 42 3.713 10.427 0.823 1.00 0.00 H new ATOM 0 HD2 TYR A 42 7.519 8.563 0.378 1.00 0.00 H new ATOM 0 HE1 TYR A 42 3.387 9.252 2.956 1.00 0.00 H new ATOM 0 HE2 TYR A 42 7.193 7.386 2.510 1.00 0.00 H new ATOM 0 HH TYR A 42 5.868 7.028 4.240 1.00 0.00 H new ATOM 599 N PRO A 43 7.547 8.160 -2.661 1.00 0.00 N ATOM 600 CA PRO A 43 8.418 6.981 -2.689 1.00 0.00 C ATOM 601 C PRO A 43 9.065 6.706 -1.336 1.00 0.00 C ATOM 602 O PRO A 43 9.325 7.628 -0.563 1.00 0.00 O ATOM 603 CB PRO A 43 9.480 7.356 -3.724 1.00 0.00 C ATOM 604 CG PRO A 43 9.546 8.842 -3.669 1.00 0.00 C ATOM 605 CD PRO A 43 8.149 9.310 -3.363 1.00 0.00 C ATOM 0 HA PRO A 43 7.869 6.071 -2.930 1.00 0.00 H new ATOM 0 HB2 PRO A 43 10.444 6.907 -3.484 1.00 0.00 H new ATOM 0 HB3 PRO A 43 9.205 7.008 -4.719 1.00 0.00 H new ATOM 0 HG2 PRO A 43 10.245 9.173 -2.901 1.00 0.00 H new ATOM 0 HG3 PRO A 43 9.896 9.252 -4.616 1.00 0.00 H new ATOM 0 HD2 PRO A 43 8.153 10.204 -2.739 1.00 0.00 H new ATOM 0 HD3 PRO A 43 7.600 9.558 -4.272 1.00 0.00 H new