USER MOD reduce.3.24.130724 H: found=0, std=0, add=214, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 222 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 15 HIS : no HE2:sc= -0.146 K(o=0.73,f=-7.4!) USER MOD Set 1.2: A 25 GLN : amide:sc= 0.879 K(o=0.73,f=-3.7) USER MOD Set 1.3: A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 LYS NZ :NH3+ 175:sc= 0.603 (180deg=0.554) USER MOD Single : A 13 LYS NZ :NH3+ -138:sc= -1.39! (180deg=-3.14!) USER MOD Single : A 14 THR OG1 : rot -170:sc= 0.0195 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0.0801 K(o=0.08,f=-4.1!) USER MOD Single : A 30 SER OG : rot 180:sc= 0.00765 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 75 N PRO A 6 5.393 4.743 -4.229 1.00 0.00 N ATOM 76 CA PRO A 6 4.312 5.214 -5.105 1.00 0.00 C ATOM 77 C PRO A 6 3.198 4.210 -5.413 1.00 0.00 C ATOM 78 O PRO A 6 2.341 4.473 -6.257 1.00 0.00 O ATOM 79 CB PRO A 6 5.040 5.686 -6.365 1.00 0.00 C ATOM 80 CG PRO A 6 6.233 4.733 -6.464 1.00 0.00 C ATOM 81 CD PRO A 6 6.609 4.463 -5.006 1.00 0.00 C ATOM 0 HA PRO A 6 3.744 5.997 -4.603 1.00 0.00 H new ATOM 0 HB2 PRO A 6 4.401 5.622 -7.246 1.00 0.00 H new ATOM 0 HB3 PRO A 6 5.361 6.724 -6.278 1.00 0.00 H new ATOM 0 HG2 PRO A 6 5.968 3.813 -6.985 1.00 0.00 H new ATOM 0 HG3 PRO A 6 7.060 5.183 -7.013 1.00 0.00 H new ATOM 0 HD2 PRO A 6 6.934 3.432 -4.869 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.433 5.101 -4.689 1.00 0.00 H new ATOM 89 N ILE A 7 3.259 3.030 -4.803 1.00 0.00 N ATOM 90 CA ILE A 7 2.292 1.935 -4.963 1.00 0.00 C ATOM 91 C ILE A 7 1.253 1.854 -3.841 1.00 0.00 C ATOM 92 O ILE A 7 0.143 1.379 -4.076 1.00 0.00 O ATOM 93 CB ILE A 7 3.130 0.688 -5.256 1.00 0.00 C ATOM 94 CG1 ILE A 7 2.657 -0.032 -6.521 1.00 0.00 C ATOM 95 CG2 ILE A 7 3.119 -0.358 -4.140 1.00 0.00 C ATOM 96 CD1 ILE A 7 2.661 0.824 -7.789 1.00 0.00 C ATOM 0 H ILE A 7 4.012 2.795 -4.156 1.00 0.00 H new ATOM 0 HA ILE A 7 1.613 2.093 -5.801 1.00 0.00 H new ATOM 0 HB ILE A 7 4.139 1.085 -5.366 1.00 0.00 H new ATOM 0 HG12 ILE A 7 3.293 -0.902 -6.685 1.00 0.00 H new ATOM 0 HG13 ILE A 7 1.646 -0.403 -6.354 1.00 0.00 H new ATOM 0 HG21 ILE A 7 3.738 -1.207 -4.431 1.00 0.00 H new ATOM 0 HG22 ILE A 7 3.515 0.082 -3.225 1.00 0.00 H new ATOM 0 HG23 ILE A 7 2.097 -0.696 -3.968 1.00 0.00 H new ATOM 0 HD11 ILE A 7 2.311 0.228 -8.632 1.00 0.00 H new ATOM 0 HD12 ILE A 7 2.001 1.681 -7.652 1.00 0.00 H new ATOM 0 HD13 ILE A 7 3.674 1.174 -7.988 1.00 0.00 H new ATOM 108 N CYS A 8 1.624 2.304 -2.646 1.00 0.00 N ATOM 109 CA CYS A 8 0.753 2.300 -1.462 1.00 0.00 C ATOM 110 C CYS A 8 -0.583 2.956 -1.817 1.00 0.00 C ATOM 111 O CYS A 8 -0.723 4.175 -1.907 1.00 0.00 O ATOM 112 CB CYS A 8 1.432 3.036 -0.304 1.00 0.00 C ATOM 113 SG CYS A 8 3.076 2.391 0.175 1.00 0.00 S ATOM 0 H CYS A 8 2.551 2.689 -2.464 1.00 0.00 H new ATOM 0 HA CYS A 8 0.570 1.273 -1.146 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.537 4.087 -0.575 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.776 2.995 0.566 1.00 0.00 H new ATOM 119 N ASN A 9 -1.561 2.060 -1.727 1.00 0.00 N ATOM 120 CA ASN A 9 -3.006 2.158 -1.975 1.00 0.00 C ATOM 121 C ASN A 9 -3.528 1.814 -3.371 1.00 0.00 C ATOM 122 O ASN A 9 -4.742 1.771 -3.569 1.00 0.00 O ATOM 123 CB ASN A 9 -3.618 3.495 -1.551 1.00 0.00 C ATOM 124 CG ASN A 9 -3.815 3.442 -0.034 1.00 0.00 C ATOM 125 OD1 ASN A 9 -4.832 2.966 0.467 1.00 0.00 O ATOM 126 ND2 ASN A 9 -2.759 3.737 0.720 1.00 0.00 N ATOM 0 H ASN A 9 -1.329 1.110 -1.437 1.00 0.00 H new ATOM 0 HA ASN A 9 -3.343 1.349 -1.326 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -2.963 4.322 -1.825 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -4.569 3.660 -2.057 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -2.787 3.569 1.726 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -1.921 4.131 0.292 1.00 0.00 H new ATOM 133 N LYS A 10 -2.639 1.359 -4.251 1.00 0.00 N ATOM 134 CA LYS A 10 -3.010 0.965 -5.618 1.00 0.00 C ATOM 135 C LYS A 10 -3.909 -0.251 -5.377 1.00 0.00 C ATOM 136 O LYS A 10 -3.423 -1.240 -4.832 1.00 0.00 O ATOM 137 CB LYS A 10 -1.748 0.809 -6.467 1.00 0.00 C ATOM 138 CG LYS A 10 -1.971 0.310 -7.896 1.00 0.00 C ATOM 139 CD LYS A 10 -2.117 -1.210 -7.986 1.00 0.00 C ATOM 140 CE LYS A 10 -2.350 -1.684 -9.421 1.00 0.00 C ATOM 141 NZ LYS A 10 -2.632 -3.126 -9.444 1.00 0.00 N ATOM 0 H LYS A 10 -1.646 1.252 -4.044 1.00 0.00 H new ATOM 0 HA LYS A 10 -3.568 1.680 -6.223 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -1.241 1.773 -6.513 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -1.074 0.118 -5.961 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -2.867 0.780 -8.303 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -1.135 0.626 -8.519 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -1.219 -1.684 -7.590 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.949 -1.531 -7.359 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -3.184 -1.137 -9.861 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -1.471 -1.469 -10.029 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -2.871 -3.418 -10.413 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -1.793 -3.649 -9.122 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -3.432 -3.333 -8.813 1.00 0.00 H new ATOM 155 N PRO A 11 -5.078 -0.286 -6.008 1.00 0.00 N ATOM 156 CA PRO A 11 -6.025 -1.395 -5.821 1.00 0.00 C ATOM 157 C PRO A 11 -5.490 -2.640 -6.531 1.00 0.00 C ATOM 158 O PRO A 11 -4.892 -2.571 -7.604 1.00 0.00 O ATOM 159 CB PRO A 11 -7.297 -0.923 -6.528 1.00 0.00 C ATOM 160 CG PRO A 11 -7.259 0.597 -6.362 1.00 0.00 C ATOM 161 CD PRO A 11 -5.770 0.934 -6.451 1.00 0.00 C ATOM 0 HA PRO A 11 -6.187 -1.643 -4.772 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -7.302 -1.211 -7.579 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -8.190 -1.353 -6.075 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -7.831 1.099 -7.142 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -7.683 0.906 -5.407 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -5.486 1.202 -7.469 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -5.519 1.783 -5.816 1.00 0.00 H new ATOM 169 N CYS A 12 -5.583 -3.732 -5.778 1.00 0.00 N ATOM 170 CA CYS A 12 -5.109 -5.055 -6.207 1.00 0.00 C ATOM 171 C CYS A 12 -5.528 -6.258 -5.359 1.00 0.00 C ATOM 172 O CYS A 12 -6.244 -6.172 -4.362 1.00 0.00 O ATOM 173 CB CYS A 12 -3.590 -4.924 -6.084 1.00 0.00 C ATOM 174 SG CYS A 12 -3.008 -4.204 -4.504 1.00 0.00 S ATOM 0 H CYS A 12 -5.992 -3.729 -4.844 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.530 -5.267 -7.190 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -3.143 -5.911 -6.204 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -3.225 -4.307 -6.905 1.00 0.00 H new ATOM 180 N LYS A 13 -4.940 -7.394 -5.726 1.00 0.00 N ATOM 181 CA LYS A 13 -5.105 -8.715 -5.104 1.00 0.00 C ATOM 182 C LYS A 13 -3.831 -9.446 -4.674 1.00 0.00 C ATOM 183 O LYS A 13 -3.791 -9.961 -3.558 1.00 0.00 O ATOM 184 CB LYS A 13 -6.210 -9.596 -5.690 1.00 0.00 C ATOM 185 CG LYS A 13 -7.494 -9.325 -4.903 1.00 0.00 C ATOM 186 CD LYS A 13 -7.570 -9.918 -3.494 1.00 0.00 C ATOM 187 CE LYS A 13 -6.520 -9.516 -2.455 1.00 0.00 C ATOM 188 NZ LYS A 13 -6.422 -8.071 -2.200 1.00 0.00 N ATOM 0 H LYS A 13 -4.294 -7.424 -6.515 1.00 0.00 H new ATOM 0 HA LYS A 13 -5.515 -8.430 -4.135 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -6.356 -9.373 -6.747 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -5.935 -10.649 -5.622 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -7.626 -8.246 -4.826 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -8.335 -9.709 -5.480 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -8.549 -9.667 -3.085 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -7.535 -11.003 -3.593 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -6.747 -10.021 -1.516 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -5.546 -9.879 -2.785 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -5.421 -7.798 -2.128 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -6.868 -7.550 -2.982 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -6.908 -7.842 -1.310 1.00 0.00 H new ATOM 202 N THR A 14 -2.792 -9.440 -5.503 1.00 0.00 N ATOM 203 CA THR A 14 -1.504 -10.087 -5.215 1.00 0.00 C ATOM 204 C THR A 14 -0.457 -9.072 -4.753 1.00 0.00 C ATOM 205 O THR A 14 -0.622 -7.867 -4.941 1.00 0.00 O ATOM 206 CB THR A 14 -0.905 -10.847 -6.400 1.00 0.00 C ATOM 207 OG1 THR A 14 -0.656 -9.968 -7.501 1.00 0.00 O ATOM 208 CG2 THR A 14 -1.707 -12.101 -6.755 1.00 0.00 C ATOM 0 H THR A 14 -2.816 -8.978 -6.412 1.00 0.00 H new ATOM 0 HA THR A 14 -1.739 -10.802 -4.427 1.00 0.00 H new ATOM 0 HB THR A 14 0.071 -11.231 -6.101 1.00 0.00 H new ATOM 0 HG1 THR A 14 -0.424 -10.495 -8.294 1.00 0.00 H new ATOM 0 HG21 THR A 14 -1.240 -12.604 -7.602 1.00 0.00 H new ATOM 0 HG22 THR A 14 -1.726 -12.775 -5.899 1.00 0.00 H new ATOM 0 HG23 THR A 14 -2.727 -11.819 -7.018 1.00 0.00 H new ATOM 216 N HIS A 15 0.765 -9.559 -4.558 1.00 0.00 N ATOM 217 CA HIS A 15 1.878 -8.696 -4.134 1.00 0.00 C ATOM 218 C HIS A 15 2.517 -8.188 -5.428 1.00 0.00 C ATOM 219 O HIS A 15 2.977 -7.049 -5.500 1.00 0.00 O ATOM 220 CB HIS A 15 2.795 -9.501 -3.212 1.00 0.00 C ATOM 221 CG HIS A 15 4.124 -9.974 -3.804 1.00 0.00 C ATOM 222 ND1 HIS A 15 5.151 -9.197 -4.138 1.00 0.00 N ATOM 223 CD2 HIS A 15 4.269 -11.111 -4.479 1.00 0.00 C ATOM 224 CE1 HIS A 15 5.872 -9.802 -5.078 1.00 0.00 C ATOM 225 NE2 HIS A 15 5.287 -10.970 -5.322 1.00 0.00 N ATOM 0 H HIS A 15 1.015 -10.540 -4.684 1.00 0.00 H new ATOM 0 HA HIS A 15 1.588 -7.827 -3.543 1.00 0.00 H new ATOM 0 HB2 HIS A 15 3.011 -8.894 -2.333 1.00 0.00 H new ATOM 0 HB3 HIS A 15 2.246 -10.377 -2.867 1.00 0.00 H new ATOM 0 HD1 HIS A 15 5.354 -8.282 -3.736 1.00 0.00 H new ATOM 0 HD2 HIS A 15 3.663 -11.997 -4.362 1.00 0.00 H new ATOM 0 HE1 HIS A 15 6.763 -9.417 -5.552 1.00 0.00 H new ATOM 234 N ASP A 16 2.494 -9.030 -6.458 1.00 0.00 N ATOM 235 CA ASP A 16 3.025 -8.886 -7.821 1.00 0.00 C ATOM 236 C ASP A 16 2.280 -7.771 -8.558 1.00 0.00 C ATOM 237 O ASP A 16 2.862 -7.051 -9.369 1.00 0.00 O ATOM 238 CB ASP A 16 2.806 -10.217 -8.540 1.00 0.00 C ATOM 239 CG ASP A 16 3.338 -11.400 -7.728 1.00 0.00 C ATOM 240 OD1 ASP A 16 4.554 -11.669 -7.820 1.00 0.00 O ATOM 241 OD2 ASP A 16 2.612 -11.823 -6.802 1.00 0.00 O ATOM 0 H ASP A 16 2.050 -9.942 -6.348 1.00 0.00 H new ATOM 0 HA ASP A 16 4.084 -8.630 -7.795 1.00 0.00 H new ATOM 0 HB2 ASP A 16 1.742 -10.356 -8.729 1.00 0.00 H new ATOM 0 HB3 ASP A 16 3.302 -10.191 -9.510 1.00 0.00 H new ATOM 247 N ASP A 17 1.054 -7.507 -8.118 1.00 0.00 N ATOM 248 CA ASP A 17 0.138 -6.472 -8.619 1.00 0.00 C ATOM 249 C ASP A 17 0.706 -5.073 -8.366 1.00 0.00 C ATOM 250 O ASP A 17 0.328 -4.101 -9.017 1.00 0.00 O ATOM 251 CB ASP A 17 -1.093 -6.603 -7.721 1.00 0.00 C ATOM 252 CG ASP A 17 -2.432 -6.926 -8.389 1.00 0.00 C ATOM 253 OD1 ASP A 17 -3.106 -7.828 -7.847 1.00 0.00 O ATOM 254 OD2 ASP A 17 -2.884 -6.088 -9.198 1.00 0.00 O ATOM 0 H ASP A 17 0.641 -8.041 -7.353 1.00 0.00 H new ATOM 0 HA ASP A 17 -0.047 -6.593 -9.686 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -0.890 -7.381 -6.985 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -1.209 -5.668 -7.173 1.00 0.00 H new ATOM 260 N CYS A 18 1.591 -5.026 -7.375 1.00 0.00 N ATOM 261 CA CYS A 18 2.316 -3.848 -6.878 1.00 0.00 C ATOM 262 C CYS A 18 3.739 -3.763 -7.433 1.00 0.00 C ATOM 263 O CYS A 18 4.376 -2.724 -7.262 1.00 0.00 O ATOM 264 CB CYS A 18 2.387 -3.984 -5.355 1.00 0.00 C ATOM 265 SG CYS A 18 0.785 -4.273 -4.520 1.00 0.00 S ATOM 0 H CYS A 18 1.843 -5.868 -6.857 1.00 0.00 H new ATOM 0 HA CYS A 18 1.794 -2.946 -7.196 1.00 0.00 H new ATOM 0 HB2 CYS A 18 3.059 -4.807 -5.111 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.833 -3.077 -4.946 1.00 0.00 H new ATOM 271 N SER A 19 4.136 -4.707 -8.282 1.00 0.00 N ATOM 272 CA SER A 19 5.425 -4.882 -8.966 1.00 0.00 C ATOM 273 C SER A 19 6.619 -3.951 -8.742 1.00 0.00 C ATOM 274 O SER A 19 7.553 -4.364 -8.058 1.00 0.00 O ATOM 275 CB SER A 19 5.193 -5.051 -10.469 1.00 0.00 C ATOM 276 OG SER A 19 6.417 -5.204 -11.191 1.00 0.00 O ATOM 0 H SER A 19 3.493 -5.455 -8.540 1.00 0.00 H new ATOM 0 HA SER A 19 5.781 -5.765 -8.436 1.00 0.00 H new ATOM 0 HB2 SER A 19 4.560 -5.922 -10.641 1.00 0.00 H new ATOM 0 HB3 SER A 19 4.654 -4.184 -10.851 1.00 0.00 H new ATOM 0 HG SER A 19 6.223 -5.311 -12.146 1.00 0.00 H new ATOM 282 N GLY A 20 6.478 -2.680 -9.108 1.00 0.00 N ATOM 283 CA GLY A 20 7.548 -1.683 -8.967 1.00 0.00 C ATOM 284 C GLY A 20 7.775 -1.109 -7.566 1.00 0.00 C ATOM 285 O GLY A 20 8.247 0.020 -7.440 1.00 0.00 O ATOM 0 H GLY A 20 5.619 -2.307 -9.512 1.00 0.00 H new ATOM 0 HA2 GLY A 20 8.481 -2.135 -9.304 1.00 0.00 H new ATOM 0 HA3 GLY A 20 7.333 -0.855 -9.643 1.00 0.00 H new ATOM 289 N ALA A 21 7.059 -1.696 -6.613 1.00 0.00 N ATOM 290 CA ALA A 21 7.087 -1.381 -5.177 1.00 0.00 C ATOM 291 C ALA A 21 8.382 -1.881 -4.534 1.00 0.00 C ATOM 292 O ALA A 21 9.060 -2.765 -5.056 1.00 0.00 O ATOM 293 CB ALA A 21 5.929 -2.150 -4.537 1.00 0.00 C ATOM 0 H ALA A 21 6.404 -2.448 -6.827 1.00 0.00 H new ATOM 0 HA ALA A 21 7.014 -0.303 -5.034 1.00 0.00 H new ATOM 0 HB1 ALA A 21 5.906 -1.949 -3.466 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.988 -1.831 -4.986 1.00 0.00 H new ATOM 0 HB3 ALA A 21 6.066 -3.219 -4.703 1.00 0.00 H new ATOM 299 N TRP A 22 8.553 -1.460 -3.284 1.00 0.00 N ATOM 300 CA TRP A 22 9.686 -1.806 -2.414 1.00 0.00 C ATOM 301 C TRP A 22 9.185 -1.998 -0.981 1.00 0.00 C ATOM 302 O TRP A 22 9.321 -3.085 -0.420 1.00 0.00 O ATOM 303 CB TRP A 22 10.881 -0.855 -2.503 1.00 0.00 C ATOM 304 CG TRP A 22 10.533 0.610 -2.238 1.00 0.00 C ATOM 305 CD1 TRP A 22 9.804 1.372 -3.048 1.00 0.00 C ATOM 306 CD2 TRP A 22 10.621 1.271 -1.017 1.00 0.00 C ATOM 307 NE1 TRP A 22 9.383 2.450 -2.391 1.00 0.00 N ATOM 308 CE2 TRP A 22 9.843 2.415 -1.144 1.00 0.00 C ATOM 309 CE3 TRP A 22 11.260 0.980 0.182 1.00 0.00 C ATOM 310 CZ2 TRP A 22 9.649 3.237 -0.040 1.00 0.00 C ATOM 311 CZ3 TRP A 22 11.118 1.842 1.264 1.00 0.00 C ATOM 312 CH2 TRP A 22 10.284 2.949 1.163 1.00 0.00 C ATOM 0 H TRP A 22 7.882 -0.843 -2.826 1.00 0.00 H new ATOM 0 HA TRP A 22 10.094 -2.747 -2.782 1.00 0.00 H new ATOM 0 HB2 TRP A 22 11.639 -1.173 -1.787 1.00 0.00 H new ATOM 0 HB3 TRP A 22 11.325 -0.938 -3.495 1.00 0.00 H new ATOM 0 HD1 TRP A 22 9.587 1.150 -4.082 1.00 0.00 H new ATOM 0 HE1 TRP A 22 8.798 3.188 -2.783 1.00 0.00 H new ATOM 0 HE3 TRP A 22 11.864 0.089 0.273 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 9.004 4.100 -0.117 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 11.655 1.651 2.181 1.00 0.00 H new ATOM 0 HH2 TRP A 22 10.129 3.587 2.021 1.00 0.00 H new ATOM 323 N PHE A 23 8.247 -1.129 -0.613 1.00 0.00 N ATOM 324 CA PHE A 23 7.593 -1.100 0.703 1.00 0.00 C ATOM 325 C PHE A 23 6.213 -1.746 0.559 1.00 0.00 C ATOM 326 O PHE A 23 6.010 -2.835 1.094 1.00 0.00 O ATOM 327 CB PHE A 23 7.466 0.356 1.155 1.00 0.00 C ATOM 328 CG PHE A 23 6.958 0.475 2.594 1.00 0.00 C ATOM 329 CD1 PHE A 23 7.600 -0.195 3.630 1.00 0.00 C ATOM 330 CD2 PHE A 23 5.871 1.298 2.860 1.00 0.00 C ATOM 331 CE1 PHE A 23 7.157 -0.033 4.938 1.00 0.00 C ATOM 332 CE2 PHE A 23 5.444 1.476 4.171 1.00 0.00 C ATOM 333 CZ PHE A 23 6.087 0.810 5.208 1.00 0.00 C ATOM 0 H PHE A 23 7.906 -0.400 -1.239 1.00 0.00 H new ATOM 0 HA PHE A 23 8.172 -1.647 1.447 1.00 0.00 H new ATOM 0 HB2 PHE A 23 8.436 0.846 1.073 1.00 0.00 H new ATOM 0 HB3 PHE A 23 6.785 0.884 0.487 1.00 0.00 H new ATOM 0 HD1 PHE A 23 8.441 -0.840 3.419 1.00 0.00 H new ATOM 0 HD2 PHE A 23 5.359 1.798 2.051 1.00 0.00 H new ATOM 0 HE1 PHE A 23 7.645 -0.562 5.743 1.00 0.00 H new ATOM 0 HE2 PHE A 23 4.613 2.132 4.384 1.00 0.00 H new ATOM 0 HZ PHE A 23 5.754 0.948 6.226 1.00 0.00 H new ATOM 343 N CYS A 24 5.323 -1.171 -0.244 1.00 0.00 N ATOM 344 CA CYS A 24 3.970 -1.698 -0.474 1.00 0.00 C ATOM 345 C CYS A 24 3.949 -2.745 -1.589 1.00 0.00 C ATOM 346 O CYS A 24 2.935 -2.991 -2.240 1.00 0.00 O ATOM 347 CB CYS A 24 2.981 -0.551 -0.687 1.00 0.00 C ATOM 348 SG CYS A 24 2.764 0.479 0.811 1.00 0.00 S ATOM 0 H CYS A 24 5.518 -0.315 -0.763 1.00 0.00 H new ATOM 0 HA CYS A 24 3.644 -2.230 0.419 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.329 0.076 -1.507 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.016 -0.959 -0.986 1.00 0.00 H new ATOM 354 N GLN A 25 4.927 -3.633 -1.427 1.00 0.00 N ATOM 355 CA GLN A 25 5.248 -4.785 -2.281 1.00 0.00 C ATOM 356 C GLN A 25 4.298 -5.971 -2.104 1.00 0.00 C ATOM 357 O GLN A 25 4.510 -7.034 -2.686 1.00 0.00 O ATOM 358 CB GLN A 25 6.657 -5.226 -1.879 1.00 0.00 C ATOM 359 CG GLN A 25 7.749 -5.062 -2.937 1.00 0.00 C ATOM 360 CD GLN A 25 7.593 -5.992 -4.141 1.00 0.00 C ATOM 361 OE1 GLN A 25 7.214 -7.160 -4.058 1.00 0.00 O ATOM 362 NE2 GLN A 25 7.928 -5.449 -5.308 1.00 0.00 N ATOM 0 H GLN A 25 5.567 -3.565 -0.636 1.00 0.00 H new ATOM 0 HA GLN A 25 5.160 -4.481 -3.324 1.00 0.00 H new ATOM 0 HB2 GLN A 25 6.952 -4.662 -0.994 1.00 0.00 H new ATOM 0 HB3 GLN A 25 6.617 -6.276 -1.590 1.00 0.00 H new ATOM 0 HG2 GLN A 25 7.750 -4.029 -3.286 1.00 0.00 H new ATOM 0 HG3 GLN A 25 8.719 -5.243 -2.474 1.00 0.00 H new ATOM 0 HE21 GLN A 25 8.239 -4.478 -5.348 1.00 0.00 H new ATOM 0 HE22 GLN A 25 7.874 -6.003 -6.163 1.00 0.00 H new ATOM 371 N ALA A 26 3.228 -5.748 -1.347 1.00 0.00 N ATOM 372 CA ALA A 26 2.171 -6.717 -1.027 1.00 0.00 C ATOM 373 C ALA A 26 0.815 -6.012 -1.096 1.00 0.00 C ATOM 374 O ALA A 26 0.695 -4.793 -0.973 1.00 0.00 O ATOM 375 CB ALA A 26 2.310 -7.228 0.408 1.00 0.00 C ATOM 0 H ALA A 26 3.061 -4.839 -0.914 1.00 0.00 H new ATOM 0 HA ALA A 26 2.251 -7.542 -1.735 1.00 0.00 H new ATOM 0 HB1 ALA A 26 1.515 -7.944 0.618 1.00 0.00 H new ATOM 0 HB2 ALA A 26 3.278 -7.715 0.529 1.00 0.00 H new ATOM 0 HB3 ALA A 26 2.236 -6.390 1.101 1.00 0.00 H new ATOM 381 N CYS A 27 -0.201 -6.808 -1.417 1.00 0.00 N ATOM 382 CA CYS A 27 -1.570 -6.281 -1.504 1.00 0.00 C ATOM 383 C CYS A 27 -2.345 -7.022 -0.413 1.00 0.00 C ATOM 384 O CYS A 27 -2.831 -8.133 -0.622 1.00 0.00 O ATOM 385 CB CYS A 27 -2.159 -6.532 -2.893 1.00 0.00 C ATOM 386 SG CYS A 27 -3.653 -5.487 -3.056 1.00 0.00 S ATOM 0 H CYS A 27 -0.112 -7.804 -1.619 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.613 -5.202 -1.359 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.433 -6.285 -3.667 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.412 -7.585 -3.017 1.00 0.00 H new ATOM 392 N TRP A 28 -2.778 -6.218 0.554 1.00 0.00 N ATOM 393 CA TRP A 28 -3.516 -6.740 1.713 1.00 0.00 C ATOM 394 C TRP A 28 -4.939 -7.187 1.371 1.00 0.00 C ATOM 395 O TRP A 28 -5.506 -6.830 0.339 1.00 0.00 O ATOM 396 CB TRP A 28 -3.429 -5.754 2.880 1.00 0.00 C ATOM 397 CG TRP A 28 -1.993 -5.503 3.345 1.00 0.00 C ATOM 398 CD1 TRP A 28 -0.905 -5.471 2.581 1.00 0.00 C ATOM 399 CD2 TRP A 28 -1.557 -5.428 4.662 1.00 0.00 C ATOM 400 NE1 TRP A 28 0.186 -5.494 3.340 1.00 0.00 N ATOM 401 CE2 TRP A 28 -0.168 -5.421 4.620 1.00 0.00 C ATOM 402 CE3 TRP A 28 -2.185 -5.193 5.880 1.00 0.00 C ATOM 403 CZ2 TRP A 28 0.597 -5.192 5.757 1.00 0.00 C ATOM 404 CZ3 TRP A 28 -1.429 -4.932 7.017 1.00 0.00 C ATOM 405 CH2 TRP A 28 -0.040 -4.960 6.971 1.00 0.00 C ATOM 0 H TRP A 28 -2.635 -5.208 0.564 1.00 0.00 H new ATOM 0 HA TRP A 28 -3.033 -7.661 2.038 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -3.879 -4.807 2.583 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -4.014 -6.137 3.716 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -0.907 -5.432 1.502 1.00 0.00 H new ATOM 0 HE1 TRP A 28 1.144 -5.558 2.995 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -3.263 -5.213 5.943 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 1.675 -5.194 5.698 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -1.927 -4.705 7.948 1.00 0.00 H new ATOM 0 HH2 TRP A 28 0.539 -4.803 7.869 1.00 0.00 H new ATOM 416 N ASN A 29 -5.280 -8.294 2.023 1.00 0.00 N ATOM 417 CA ASN A 29 -6.589 -8.947 1.874 1.00 0.00 C ATOM 418 C ASN A 29 -7.827 -8.104 2.183 1.00 0.00 C ATOM 419 O ASN A 29 -8.577 -7.736 1.280 1.00 0.00 O ATOM 420 CB ASN A 29 -6.640 -10.367 2.442 1.00 0.00 C ATOM 421 CG ASN A 29 -6.018 -10.530 3.830 1.00 0.00 C ATOM 422 OD1 ASN A 29 -6.276 -9.764 4.757 1.00 0.00 O ATOM 423 ND2 ASN A 29 -5.115 -11.500 3.945 1.00 0.00 N ATOM 0 H ASN A 29 -4.657 -8.771 2.675 1.00 0.00 H new ATOM 0 HA ASN A 29 -6.665 -9.055 0.792 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -7.681 -10.687 2.487 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -6.130 -11.037 1.751 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -4.611 -11.627 4.823 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -4.926 -12.117 3.155 1.00 0.00 H new ATOM 430 N SER A 30 -7.908 -7.675 3.439 1.00 0.00 N ATOM 431 CA SER A 30 -8.998 -6.850 3.981 1.00 0.00 C ATOM 432 C SER A 30 -9.042 -5.442 3.382 1.00 0.00 C ATOM 433 O SER A 30 -10.052 -5.126 2.754 1.00 0.00 O ATOM 434 CB SER A 30 -8.870 -6.764 5.503 1.00 0.00 C ATOM 435 OG SER A 30 -7.544 -6.337 5.827 1.00 0.00 O ATOM 0 H SER A 30 -7.196 -7.896 4.135 1.00 0.00 H new ATOM 0 HA SER A 30 -9.933 -7.337 3.705 1.00 0.00 H new ATOM 0 HB2 SER A 30 -9.602 -6.063 5.905 1.00 0.00 H new ATOM 0 HB3 SER A 30 -9.076 -7.734 5.955 1.00 0.00 H new ATOM 0 HG SER A 30 -7.449 -6.276 6.800 1.00 0.00 H new ATOM 441 N ALA A 31 -7.875 -4.819 3.242 1.00 0.00 N ATOM 442 CA ALA A 31 -7.785 -3.466 2.676 1.00 0.00 C ATOM 443 C ALA A 31 -7.876 -3.496 1.149 1.00 0.00 C ATOM 444 O ALA A 31 -8.719 -2.809 0.575 1.00 0.00 O ATOM 445 CB ALA A 31 -6.456 -2.836 3.095 1.00 0.00 C ATOM 0 H ALA A 31 -6.978 -5.224 3.510 1.00 0.00 H new ATOM 0 HA ALA A 31 -8.620 -2.876 3.054 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -6.382 -1.831 2.678 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -6.406 -2.782 4.183 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -5.632 -3.444 2.723 1.00 0.00 H new ATOM 451 N ARG A 32 -7.226 -4.497 0.559 1.00 0.00 N ATOM 452 CA ARG A 32 -7.133 -4.789 -0.878 1.00 0.00 C ATOM 453 C ARG A 32 -6.557 -3.745 -1.838 1.00 0.00 C ATOM 454 O ARG A 32 -6.808 -3.717 -3.042 1.00 0.00 O ATOM 455 CB ARG A 32 -8.316 -5.620 -1.380 1.00 0.00 C ATOM 456 CG ARG A 32 -9.704 -4.977 -1.331 1.00 0.00 C ATOM 457 CD ARG A 32 -10.764 -6.079 -1.272 1.00 0.00 C ATOM 458 NE ARG A 32 -11.044 -6.417 0.131 1.00 0.00 N ATOM 459 CZ ARG A 32 -12.249 -6.361 0.715 1.00 0.00 C ATOM 460 NH1 ARG A 32 -13.310 -5.883 0.051 1.00 0.00 N ATOM 461 NH2 ARG A 32 -12.393 -6.691 2.006 1.00 0.00 N ATOM 0 H ARG A 32 -6.709 -5.180 1.112 1.00 0.00 H new ATOM 0 HA ARG A 32 -6.255 -5.434 -0.922 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -8.113 -5.904 -2.413 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -8.351 -6.541 -0.798 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -9.787 -4.328 -0.459 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -9.860 -4.352 -2.210 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -11.677 -5.747 -1.766 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -10.415 -6.962 -1.807 1.00 0.00 H new ATOM 0 HE ARG A 32 -10.258 -6.718 0.707 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -13.206 -5.557 -0.910 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -14.222 -5.845 0.506 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -11.583 -6.987 2.550 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -13.313 -6.646 2.444 1.00 0.00 H new ATOM 475 N THR A 33 -5.509 -3.147 -1.280 1.00 0.00 N ATOM 476 CA THR A 33 -4.679 -2.100 -1.895 1.00 0.00 C ATOM 477 C THR A 33 -3.242 -2.406 -1.472 1.00 0.00 C ATOM 478 O THR A 33 -3.008 -3.210 -0.570 1.00 0.00 O ATOM 479 CB THR A 33 -5.068 -0.700 -1.412 1.00 0.00 C ATOM 480 OG1 THR A 33 -4.928 -0.625 0.009 1.00 0.00 O ATOM 481 CG2 THR A 33 -6.479 -0.297 -1.845 1.00 0.00 C ATOM 0 H THR A 33 -5.195 -3.387 -0.340 1.00 0.00 H new ATOM 0 HA THR A 33 -4.809 -2.102 -2.977 1.00 0.00 H new ATOM 0 HB THR A 33 -4.390 0.012 -1.882 1.00 0.00 H new ATOM 0 HG1 THR A 33 -5.176 0.272 0.315 1.00 0.00 H new ATOM 0 HG21 THR A 33 -6.701 0.704 -1.475 1.00 0.00 H new ATOM 0 HG22 THR A 33 -6.542 -0.304 -2.933 1.00 0.00 H new ATOM 0 HG23 THR A 33 -7.201 -1.004 -1.436 1.00 0.00 H new ATOM 489 N CYS A 34 -2.309 -1.981 -2.320 1.00 0.00 N ATOM 490 CA CYS A 34 -0.878 -2.182 -2.056 1.00 0.00 C ATOM 491 C CYS A 34 -0.571 -1.529 -0.707 1.00 0.00 C ATOM 492 O CYS A 34 -0.759 -0.332 -0.490 1.00 0.00 O ATOM 493 CB CYS A 34 -0.033 -1.627 -3.204 1.00 0.00 C ATOM 494 SG CYS A 34 -0.227 -2.522 -4.788 1.00 0.00 S ATOM 0 H CYS A 34 -2.512 -1.496 -3.194 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.625 -3.241 -2.001 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.294 -0.580 -3.358 1.00 0.00 H new ATOM 0 HB3 CYS A 34 1.017 -1.654 -2.912 1.00 0.00 H new ATOM 500 N GLY A 35 0.002 -2.384 0.134 1.00 0.00 N ATOM 501 CA GLY A 35 0.432 -2.147 1.520 1.00 0.00 C ATOM 502 C GLY A 35 1.775 -2.846 1.738 1.00 0.00 C ATOM 503 O GLY A 35 2.122 -3.722 0.948 1.00 0.00 O ATOM 0 H GLY A 35 0.197 -3.343 -0.155 1.00 0.00 H new ATOM 0 HA2 GLY A 35 0.526 -1.078 1.710 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -0.312 -2.530 2.218 1.00 0.00 H new ATOM 507 N PRO A 36 2.463 -2.600 2.849 1.00 0.00 N ATOM 508 CA PRO A 36 3.775 -3.219 3.089 1.00 0.00 C ATOM 509 C PRO A 36 3.872 -4.726 2.845 1.00 0.00 C ATOM 510 O PRO A 36 2.963 -5.484 3.182 1.00 0.00 O ATOM 511 CB PRO A 36 4.215 -2.742 4.474 1.00 0.00 C ATOM 512 CG PRO A 36 2.892 -2.519 5.210 1.00 0.00 C ATOM 513 CD PRO A 36 1.883 -2.146 4.122 1.00 0.00 C ATOM 0 HA PRO A 36 4.482 -2.889 2.328 1.00 0.00 H new ATOM 0 HB2 PRO A 36 4.834 -3.485 4.977 1.00 0.00 H new ATOM 0 HB3 PRO A 36 4.802 -1.825 4.415 1.00 0.00 H new ATOM 0 HG2 PRO A 36 2.582 -3.418 5.743 1.00 0.00 H new ATOM 0 HG3 PRO A 36 2.983 -1.725 5.951 1.00 0.00 H new ATOM 0 HD2 PRO A 36 0.921 -2.625 4.304 1.00 0.00 H new ATOM 0 HD3 PRO A 36 1.707 -1.070 4.107 1.00 0.00 H new ATOM 521 N TYR A 37 5.091 -5.140 2.515 1.00 0.00 N ATOM 522 CA TYR A 37 5.385 -6.549 2.216 1.00 0.00 C ATOM 523 C TYR A 37 5.344 -7.613 3.314 1.00 0.00 C ATOM 524 O TYR A 37 5.252 -8.804 3.018 1.00 0.00 O ATOM 525 CB TYR A 37 6.691 -6.633 1.424 1.00 0.00 C ATOM 526 CG TYR A 37 6.759 -7.827 0.470 1.00 0.00 C ATOM 527 CD1 TYR A 37 5.650 -8.606 0.162 1.00 0.00 C ATOM 528 CD2 TYR A 37 7.969 -8.087 -0.164 1.00 0.00 C ATOM 529 CE1 TYR A 37 5.752 -9.672 -0.723 1.00 0.00 C ATOM 530 CE2 TYR A 37 8.065 -9.098 -1.113 1.00 0.00 C ATOM 531 CZ TYR A 37 6.966 -9.912 -1.358 1.00 0.00 C ATOM 532 OH TYR A 37 7.074 -10.972 -2.203 1.00 0.00 O ATOM 0 H TYR A 37 5.899 -4.521 2.446 1.00 0.00 H new ATOM 0 HA TYR A 37 4.502 -6.842 1.648 1.00 0.00 H new ATOM 0 HB2 TYR A 37 6.817 -5.714 0.851 1.00 0.00 H new ATOM 0 HB3 TYR A 37 7.526 -6.690 2.123 1.00 0.00 H new ATOM 0 HD1 TYR A 37 4.697 -8.380 0.616 1.00 0.00 H new ATOM 0 HD2 TYR A 37 8.841 -7.499 0.083 1.00 0.00 H new ATOM 0 HE1 TYR A 37 4.899 -10.306 -0.916 1.00 0.00 H new ATOM 0 HE2 TYR A 37 8.986 -9.250 -1.656 1.00 0.00 H new ATOM 0 HH TYR A 37 7.982 -11.007 -2.570 1.00 0.00 H new