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 9 ASN : amide:sc= 0.149 K(o=0.31,f=-0.6) USER MOD Set 1.2: A 33 THR OG1 : rot 144:sc= 0.161 USER MOD Set 2.1: A 29 ASN : amide:sc= 0.222 K(o=0.25,f=-3.6!) USER MOD Set 2.2: A 30 SER OG : rot 180:sc= 0.0236 USER MOD Set 3.1: A 15 HIS : no HE2:sc= 0.539 K(o=2.7,f=-5.2!) USER MOD Set 3.2: A 25 GLN : amide:sc= 1.51 K(o=2.7,f=-0.5) USER MOD Set 3.3: A 37 TYR OH : rot 18:sc= 0.651 USER MOD Single : A 10 LYS NZ :NH3+ -168:sc= -0.275 (180deg=-0.423) USER MOD Single : A 13 LYS NZ :NH3+ -160:sc= 0.801 (180deg=0.562) USER MOD Single : A 14 THR OG1 : rot -170:sc= 0 USER MOD Single : A 19 SER OG : rot -90:sc= 0.019 USER MOD ----------------------------------------------------------------- ATOM 75 N PRO A 6 5.234 4.629 -4.017 1.00 0.00 N ATOM 76 CA PRO A 6 4.224 5.186 -4.927 1.00 0.00 C ATOM 77 C PRO A 6 2.995 4.315 -5.195 1.00 0.00 C ATOM 78 O PRO A 6 1.995 4.797 -5.728 1.00 0.00 O ATOM 79 CB PRO A 6 5.009 5.436 -6.216 1.00 0.00 C ATOM 80 CG PRO A 6 5.978 4.253 -6.256 1.00 0.00 C ATOM 81 CD PRO A 6 6.337 4.032 -4.784 1.00 0.00 C ATOM 0 HA PRO A 6 3.776 6.072 -4.477 1.00 0.00 H new ATOM 0 HB2 PRO A 6 4.357 5.455 -7.089 1.00 0.00 H new ATOM 0 HB3 PRO A 6 5.536 6.390 -6.191 1.00 0.00 H new ATOM 0 HG2 PRO A 6 5.513 3.369 -6.693 1.00 0.00 H new ATOM 0 HG3 PRO A 6 6.861 4.478 -6.855 1.00 0.00 H new ATOM 0 HD2 PRO A 6 6.441 2.970 -4.560 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.288 4.504 -4.537 1.00 0.00 H new ATOM 89 N ILE A 7 3.084 3.035 -4.849 1.00 0.00 N ATOM 90 CA ILE A 7 2.027 2.027 -5.023 1.00 0.00 C ATOM 91 C ILE A 7 1.093 1.956 -3.813 1.00 0.00 C ATOM 92 O ILE A 7 -0.006 1.415 -3.933 1.00 0.00 O ATOM 93 CB ILE A 7 2.773 0.736 -5.366 1.00 0.00 C ATOM 94 CG1 ILE A 7 2.130 -0.081 -6.488 1.00 0.00 C ATOM 95 CG2 ILE A 7 2.928 -0.218 -4.178 1.00 0.00 C ATOM 96 CD1 ILE A 7 1.973 0.682 -7.805 1.00 0.00 C ATOM 0 H ILE A 7 3.926 2.649 -4.422 1.00 0.00 H new ATOM 0 HA ILE A 7 1.329 2.267 -5.825 1.00 0.00 H new ATOM 0 HB ILE A 7 3.744 1.113 -5.687 1.00 0.00 H new ATOM 0 HG12 ILE A 7 2.733 -0.971 -6.666 1.00 0.00 H new ATOM 0 HG13 ILE A 7 1.148 -0.421 -6.158 1.00 0.00 H new ATOM 0 HG21 ILE A 7 3.466 -1.111 -4.496 1.00 0.00 H new ATOM 0 HG22 ILE A 7 3.486 0.278 -3.383 1.00 0.00 H new ATOM 0 HG23 ILE A 7 1.943 -0.501 -3.808 1.00 0.00 H new ATOM 0 HD11 ILE A 7 1.510 0.033 -8.548 1.00 0.00 H new ATOM 0 HD12 ILE A 7 1.344 1.558 -7.645 1.00 0.00 H new ATOM 0 HD13 ILE A 7 2.953 0.999 -8.161 1.00 0.00 H new ATOM 108 N CYS A 8 1.530 2.467 -2.666 1.00 0.00 N ATOM 109 CA CYS A 8 0.713 2.443 -1.444 1.00 0.00 C ATOM 110 C CYS A 8 -0.690 3.030 -1.611 1.00 0.00 C ATOM 111 O CYS A 8 -0.962 4.221 -1.751 1.00 0.00 O ATOM 112 CB CYS A 8 1.451 2.994 -0.223 1.00 0.00 C ATOM 113 SG CYS A 8 1.675 1.663 1.013 1.00 0.00 S ATOM 0 H CYS A 8 2.444 2.904 -2.551 1.00 0.00 H new ATOM 0 HA CYS A 8 0.544 1.384 -1.246 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.420 3.394 -0.521 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.887 3.818 0.214 1.00 0.00 H new ATOM 119 N ASN A 9 -1.548 2.039 -1.394 1.00 0.00 N ATOM 120 CA ASN A 9 -3.014 1.943 -1.456 1.00 0.00 C ATOM 121 C ASN A 9 -3.651 1.721 -2.829 1.00 0.00 C ATOM 122 O ASN A 9 -4.874 1.752 -2.957 1.00 0.00 O ATOM 123 CB ASN A 9 -3.710 3.072 -0.692 1.00 0.00 C ATOM 124 CG ASN A 9 -3.599 2.849 0.817 1.00 0.00 C ATOM 125 OD1 ASN A 9 -3.950 1.796 1.348 1.00 0.00 O ATOM 126 ND2 ASN A 9 -2.900 3.760 1.489 1.00 0.00 N ATOM 0 H ASN A 9 -1.170 1.131 -1.125 1.00 0.00 H new ATOM 0 HA ASN A 9 -3.195 0.998 -0.944 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -3.261 4.029 -0.958 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -4.760 3.121 -0.982 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -2.646 3.592 2.462 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -2.618 4.627 1.031 1.00 0.00 H new ATOM 133 N LYS A 10 -2.824 1.356 -3.805 1.00 0.00 N ATOM 134 CA LYS A 10 -3.279 1.081 -5.176 1.00 0.00 C ATOM 135 C LYS A 10 -4.123 -0.185 -5.020 1.00 0.00 C ATOM 136 O LYS A 10 -3.596 -1.202 -4.571 1.00 0.00 O ATOM 137 CB LYS A 10 -2.054 1.029 -6.090 1.00 0.00 C ATOM 138 CG LYS A 10 -2.274 0.566 -7.532 1.00 0.00 C ATOM 139 CD LYS A 10 -2.303 -0.962 -7.612 1.00 0.00 C ATOM 140 CE LYS A 10 -2.451 -1.481 -9.044 1.00 0.00 C ATOM 141 NZ LYS A 10 -2.659 -2.935 -8.991 1.00 0.00 N ATOM 0 H LYS A 10 -1.819 1.241 -3.674 1.00 0.00 H new ATOM 0 HA LYS A 10 -3.901 1.832 -5.662 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -1.612 2.025 -6.119 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -1.319 0.368 -5.632 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.212 0.973 -7.911 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -1.479 0.953 -8.169 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -1.385 -1.361 -7.179 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -3.129 -1.337 -7.008 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -3.292 -0.995 -9.538 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -1.560 -1.246 -9.627 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -2.559 -3.335 -9.946 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -1.952 -3.364 -8.360 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -3.613 -3.136 -8.629 1.00 0.00 H new ATOM 155 N PRO A 11 -5.345 -0.187 -5.545 1.00 0.00 N ATOM 156 CA PRO A 11 -6.219 -1.362 -5.418 1.00 0.00 C ATOM 157 C PRO A 11 -5.717 -2.448 -6.371 1.00 0.00 C ATOM 158 O PRO A 11 -5.249 -2.202 -7.482 1.00 0.00 O ATOM 159 CB PRO A 11 -7.601 -0.848 -5.830 1.00 0.00 C ATOM 160 CG PRO A 11 -7.576 0.605 -5.349 1.00 0.00 C ATOM 161 CD PRO A 11 -6.143 1.043 -5.662 1.00 0.00 C ATOM 0 HA PRO A 11 -6.240 -1.796 -4.418 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -7.754 -0.915 -6.907 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -8.402 -1.417 -5.358 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -8.309 1.217 -5.874 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -7.799 0.682 -4.285 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -6.069 1.470 -6.662 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -5.800 1.806 -4.963 1.00 0.00 H new ATOM 169 N CYS A 12 -5.557 -3.597 -5.719 1.00 0.00 N ATOM 170 CA CYS A 12 -5.057 -4.853 -6.297 1.00 0.00 C ATOM 171 C CYS A 12 -5.444 -6.117 -5.527 1.00 0.00 C ATOM 172 O CYS A 12 -6.283 -6.091 -4.628 1.00 0.00 O ATOM 173 CB CYS A 12 -3.545 -4.692 -6.129 1.00 0.00 C ATOM 174 SG CYS A 12 -3.009 -4.198 -4.450 1.00 0.00 S ATOM 0 H CYS A 12 -5.781 -3.688 -4.728 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.453 -4.986 -7.304 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -3.062 -5.635 -6.387 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -3.191 -3.947 -6.842 1.00 0.00 H new ATOM 180 N LYS A 13 -4.788 -7.214 -5.898 1.00 0.00 N ATOM 181 CA LYS A 13 -4.954 -8.544 -5.293 1.00 0.00 C ATOM 182 C LYS A 13 -3.721 -9.338 -4.858 1.00 0.00 C ATOM 183 O LYS A 13 -3.590 -9.627 -3.670 1.00 0.00 O ATOM 184 CB LYS A 13 -6.107 -9.420 -5.790 1.00 0.00 C ATOM 185 CG LYS A 13 -7.256 -9.372 -4.782 1.00 0.00 C ATOM 186 CD LYS A 13 -6.923 -9.891 -3.381 1.00 0.00 C ATOM 187 CE LYS A 13 -6.260 -8.851 -2.475 1.00 0.00 C ATOM 188 NZ LYS A 13 -5.569 -9.427 -1.312 1.00 0.00 N ATOM 0 H LYS A 13 -4.102 -7.207 -6.653 1.00 0.00 H new ATOM 0 HA LYS A 13 -5.304 -8.149 -4.339 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -6.449 -9.071 -6.764 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -5.767 -10.447 -5.921 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -7.599 -8.341 -4.697 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -8.089 -9.953 -5.178 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -7.840 -10.240 -2.906 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -6.263 -10.753 -3.471 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -5.544 -8.276 -3.062 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -7.019 -8.152 -2.124 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -5.444 -8.694 -0.585 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -6.136 -10.208 -0.923 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -4.638 -9.787 -1.604 1.00 0.00 H new ATOM 202 N THR A 14 -2.783 -9.594 -5.765 1.00 0.00 N ATOM 203 CA THR A 14 -1.569 -10.348 -5.418 1.00 0.00 C ATOM 204 C THR A 14 -0.491 -9.365 -4.959 1.00 0.00 C ATOM 205 O THR A 14 -0.675 -8.154 -5.076 1.00 0.00 O ATOM 206 CB THR A 14 -1.017 -11.128 -6.613 1.00 0.00 C ATOM 207 OG1 THR A 14 -0.671 -10.223 -7.666 1.00 0.00 O ATOM 208 CG2 THR A 14 -1.952 -12.244 -7.082 1.00 0.00 C ATOM 0 H THR A 14 -2.833 -9.296 -6.739 1.00 0.00 H new ATOM 0 HA THR A 14 -1.832 -11.056 -4.632 1.00 0.00 H new ATOM 0 HB THR A 14 -0.111 -11.640 -6.289 1.00 0.00 H new ATOM 0 HG1 THR A 14 -0.469 -10.730 -8.480 1.00 0.00 H new ATOM 0 HG21 THR A 14 -1.505 -12.760 -7.932 1.00 0.00 H new ATOM 0 HG22 THR A 14 -2.109 -12.953 -6.269 1.00 0.00 H new ATOM 0 HG23 THR A 14 -2.909 -11.816 -7.380 1.00 0.00 H new ATOM 216 N HIS A 15 0.726 -9.849 -4.730 1.00 0.00 N ATOM 217 CA HIS A 15 1.783 -8.922 -4.303 1.00 0.00 C ATOM 218 C HIS A 15 2.418 -8.371 -5.581 1.00 0.00 C ATOM 219 O HIS A 15 2.901 -7.239 -5.597 1.00 0.00 O ATOM 220 CB HIS A 15 2.784 -9.624 -3.382 1.00 0.00 C ATOM 221 CG HIS A 15 4.024 -10.218 -4.055 1.00 0.00 C ATOM 222 ND1 HIS A 15 5.133 -9.564 -4.386 1.00 0.00 N ATOM 223 CD2 HIS A 15 4.019 -11.363 -4.730 1.00 0.00 C ATOM 224 CE1 HIS A 15 5.785 -10.285 -5.295 1.00 0.00 C ATOM 225 NE2 HIS A 15 5.060 -11.368 -5.559 1.00 0.00 N ATOM 0 H HIS A 15 1.003 -10.826 -4.825 1.00 0.00 H new ATOM 0 HA HIS A 15 1.388 -8.097 -3.710 1.00 0.00 H new ATOM 0 HB2 HIS A 15 3.113 -8.910 -2.627 1.00 0.00 H new ATOM 0 HB3 HIS A 15 2.263 -10.425 -2.857 1.00 0.00 H new ATOM 0 HD1 HIS A 15 5.432 -8.665 -4.009 1.00 0.00 H new ATOM 0 HD2 HIS A 15 3.293 -12.155 -4.624 1.00 0.00 H new ATOM 0 HE1 HIS A 15 6.736 -10.034 -5.740 1.00 0.00 H new ATOM 234 N ASP A 16 2.376 -9.144 -6.663 1.00 0.00 N ATOM 235 CA ASP A 16 2.890 -8.842 -8.007 1.00 0.00 C ATOM 236 C ASP A 16 2.162 -7.628 -8.588 1.00 0.00 C ATOM 237 O ASP A 16 2.670 -6.928 -9.461 1.00 0.00 O ATOM 238 CB ASP A 16 2.704 -10.091 -8.872 1.00 0.00 C ATOM 239 CG ASP A 16 3.353 -11.299 -8.195 1.00 0.00 C ATOM 240 OD1 ASP A 16 2.656 -11.910 -7.356 1.00 0.00 O ATOM 241 OD2 ASP A 16 4.596 -11.412 -8.252 1.00 0.00 O ATOM 0 H ASP A 16 1.950 -10.070 -6.626 1.00 0.00 H new ATOM 0 HA ASP A 16 3.949 -8.587 -7.973 1.00 0.00 H new ATOM 0 HB2 ASP A 16 1.642 -10.279 -9.029 1.00 0.00 H new ATOM 0 HB3 ASP A 16 3.149 -9.932 -9.854 1.00 0.00 H new ATOM 247 N ASP A 17 0.937 -7.404 -8.121 1.00 0.00 N ATOM 248 CA ASP A 17 0.080 -6.280 -8.525 1.00 0.00 C ATOM 249 C ASP A 17 0.625 -4.948 -8.007 1.00 0.00 C ATOM 250 O ASP A 17 0.022 -3.885 -8.152 1.00 0.00 O ATOM 251 CB ASP A 17 -1.287 -6.603 -7.917 1.00 0.00 C ATOM 252 CG ASP A 17 -2.464 -6.437 -8.879 1.00 0.00 C ATOM 253 OD1 ASP A 17 -3.538 -6.945 -8.490 1.00 0.00 O ATOM 254 OD2 ASP A 17 -2.326 -5.714 -9.889 1.00 0.00 O ATOM 0 H ASP A 17 0.496 -8.013 -7.432 1.00 0.00 H new ATOM 0 HA ASP A 17 0.031 -6.168 -9.608 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -1.275 -7.630 -7.552 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -1.447 -5.959 -7.052 1.00 0.00 H new ATOM 260 N CYS A 18 1.676 -5.096 -7.205 1.00 0.00 N ATOM 261 CA CYS A 18 2.497 -4.091 -6.516 1.00 0.00 C ATOM 262 C CYS A 18 3.957 -4.356 -6.892 1.00 0.00 C ATOM 263 O CYS A 18 4.854 -4.311 -6.052 1.00 0.00 O ATOM 264 CB CYS A 18 2.282 -4.238 -5.009 1.00 0.00 C ATOM 265 SG CYS A 18 0.545 -4.385 -4.450 1.00 0.00 S ATOM 0 H CYS A 18 2.017 -6.034 -6.994 1.00 0.00 H new ATOM 0 HA CYS A 18 2.226 -3.075 -6.805 1.00 0.00 H new ATOM 0 HB2 CYS A 18 2.827 -5.119 -4.670 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.729 -3.376 -4.514 1.00 0.00 H new ATOM 271 N SER A 19 4.193 -4.945 -8.062 1.00 0.00 N ATOM 272 CA SER A 19 5.512 -5.278 -8.617 1.00 0.00 C ATOM 273 C SER A 19 6.509 -4.121 -8.712 1.00 0.00 C ATOM 274 O SER A 19 7.671 -4.279 -8.342 1.00 0.00 O ATOM 275 CB SER A 19 5.388 -5.881 -10.018 1.00 0.00 C ATOM 276 OG SER A 19 4.596 -5.015 -10.835 1.00 0.00 O ATOM 0 H SER A 19 3.433 -5.219 -8.684 1.00 0.00 H new ATOM 0 HA SER A 19 5.907 -5.989 -7.892 1.00 0.00 H new ATOM 0 HB2 SER A 19 6.376 -6.013 -10.459 1.00 0.00 H new ATOM 0 HB3 SER A 19 4.929 -6.868 -9.963 1.00 0.00 H new ATOM 0 HG SER A 19 3.652 -5.266 -10.759 1.00 0.00 H new ATOM 282 N GLY A 20 5.961 -2.947 -9.011 1.00 0.00 N ATOM 283 CA GLY A 20 6.748 -1.712 -9.150 1.00 0.00 C ATOM 284 C GLY A 20 7.121 -1.136 -7.783 1.00 0.00 C ATOM 285 O GLY A 20 7.674 -0.039 -7.713 1.00 0.00 O ATOM 0 H GLY A 20 4.961 -2.818 -9.165 1.00 0.00 H new ATOM 0 HA2 GLY A 20 7.654 -1.917 -9.720 1.00 0.00 H new ATOM 0 HA3 GLY A 20 6.176 -0.975 -9.714 1.00 0.00 H new ATOM 289 N ALA A 21 6.481 -1.687 -6.755 1.00 0.00 N ATOM 290 CA ALA A 21 6.695 -1.311 -5.350 1.00 0.00 C ATOM 291 C ALA A 21 8.056 -1.827 -4.879 1.00 0.00 C ATOM 292 O ALA A 21 8.564 -2.852 -5.332 1.00 0.00 O ATOM 293 CB ALA A 21 5.661 -2.000 -4.458 1.00 0.00 C ATOM 0 H ALA A 21 5.784 -2.423 -6.872 1.00 0.00 H new ATOM 0 HA ALA A 21 6.624 -0.225 -5.283 1.00 0.00 H new ATOM 0 HB1 ALA A 21 5.829 -1.715 -3.419 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.659 -1.696 -4.761 1.00 0.00 H new ATOM 0 HB3 ALA A 21 5.758 -3.081 -4.557 1.00 0.00 H new ATOM 299 N TRP A 22 8.475 -1.202 -3.782 1.00 0.00 N ATOM 300 CA TRP A 22 9.738 -1.516 -3.098 1.00 0.00 C ATOM 301 C TRP A 22 9.449 -1.779 -1.619 1.00 0.00 C ATOM 302 O TRP A 22 9.824 -2.830 -1.101 1.00 0.00 O ATOM 303 CB TRP A 22 10.784 -0.417 -3.296 1.00 0.00 C ATOM 304 CG TRP A 22 10.325 0.967 -2.833 1.00 0.00 C ATOM 305 CD1 TRP A 22 9.419 1.726 -3.443 1.00 0.00 C ATOM 306 CD2 TRP A 22 10.541 1.516 -1.574 1.00 0.00 C ATOM 307 NE1 TRP A 22 9.030 2.699 -2.624 1.00 0.00 N ATOM 308 CE2 TRP A 22 9.661 2.586 -1.459 1.00 0.00 C ATOM 309 CE3 TRP A 22 11.429 1.227 -0.544 1.00 0.00 C ATOM 310 CZ2 TRP A 22 9.617 3.328 -0.285 1.00 0.00 C ATOM 311 CZ3 TRP A 22 11.458 2.039 0.583 1.00 0.00 C ATOM 312 CH2 TRP A 22 10.553 3.086 0.714 1.00 0.00 C ATOM 0 H TRP A 22 7.945 -0.454 -3.334 1.00 0.00 H new ATOM 0 HA TRP A 22 10.169 -2.415 -3.538 1.00 0.00 H new ATOM 0 HB2 TRP A 22 11.689 -0.689 -2.753 1.00 0.00 H new ATOM 0 HB3 TRP A 22 11.048 -0.367 -4.352 1.00 0.00 H new ATOM 0 HD1 TRP A 22 9.055 1.575 -4.449 1.00 0.00 H new ATOM 0 HE1 TRP A 22 8.350 3.423 -2.855 1.00 0.00 H new ATOM 0 HE3 TRP A 22 12.092 0.377 -0.619 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 8.861 4.087 -0.150 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 12.186 1.856 1.360 1.00 0.00 H new ATOM 0 HH2 TRP A 22 10.577 3.713 1.593 1.00 0.00 H new ATOM 323 N PHE A 23 8.458 -1.047 -1.115 1.00 0.00 N ATOM 324 CA PHE A 23 7.958 -1.080 0.267 1.00 0.00 C ATOM 325 C PHE A 23 6.573 -1.726 0.349 1.00 0.00 C ATOM 326 O PHE A 23 6.387 -2.727 1.039 1.00 0.00 O ATOM 327 CB PHE A 23 7.902 0.385 0.705 1.00 0.00 C ATOM 328 CG PHE A 23 7.818 0.603 2.217 1.00 0.00 C ATOM 329 CD1 PHE A 23 8.775 0.036 3.052 1.00 0.00 C ATOM 330 CD2 PHE A 23 6.877 1.491 2.724 1.00 0.00 C ATOM 331 CE1 PHE A 23 8.770 0.340 4.408 1.00 0.00 C ATOM 332 CE2 PHE A 23 6.898 1.821 4.073 1.00 0.00 C ATOM 333 CZ PHE A 23 7.839 1.241 4.914 1.00 0.00 C ATOM 0 H PHE A 23 7.950 -0.375 -1.689 1.00 0.00 H new ATOM 0 HA PHE A 23 8.603 -1.678 0.911 1.00 0.00 H new ATOM 0 HB2 PHE A 23 8.788 0.896 0.328 1.00 0.00 H new ATOM 0 HB3 PHE A 23 7.038 0.856 0.236 1.00 0.00 H new ATOM 0 HD1 PHE A 23 9.518 -0.637 2.649 1.00 0.00 H new ATOM 0 HD2 PHE A 23 6.132 1.923 2.072 1.00 0.00 H new ATOM 0 HE1 PHE A 23 9.488 -0.123 5.068 1.00 0.00 H new ATOM 0 HE2 PHE A 23 6.183 2.528 4.468 1.00 0.00 H new ATOM 0 HZ PHE A 23 7.848 1.491 5.965 1.00 0.00 H new ATOM 343 N CYS A 24 5.608 -1.180 -0.387 1.00 0.00 N ATOM 344 CA CYS A 24 4.217 -1.652 -0.451 1.00 0.00 C ATOM 345 C CYS A 24 4.026 -2.758 -1.492 1.00 0.00 C ATOM 346 O CYS A 24 2.935 -2.975 -2.018 1.00 0.00 O ATOM 347 CB CYS A 24 3.259 -0.472 -0.619 1.00 0.00 C ATOM 348 SG CYS A 24 3.503 0.843 0.630 1.00 0.00 S ATOM 0 H CYS A 24 5.774 -0.366 -0.979 1.00 0.00 H new ATOM 0 HA CYS A 24 3.969 -2.124 0.500 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.389 -0.047 -1.614 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.233 -0.835 -0.559 1.00 0.00 H new ATOM 354 N GLN A 25 4.960 -3.700 -1.384 1.00 0.00 N ATOM 355 CA GLN A 25 5.117 -4.900 -2.219 1.00 0.00 C ATOM 356 C GLN A 25 4.178 -6.080 -1.957 1.00 0.00 C ATOM 357 O GLN A 25 4.328 -7.155 -2.534 1.00 0.00 O ATOM 358 CB GLN A 25 6.554 -5.380 -2.003 1.00 0.00 C ATOM 359 CG GLN A 25 7.490 -5.211 -3.202 1.00 0.00 C ATOM 360 CD GLN A 25 7.126 -6.043 -4.433 1.00 0.00 C ATOM 361 OE1 GLN A 25 6.530 -7.118 -4.399 1.00 0.00 O ATOM 362 NE2 GLN A 25 7.597 -5.549 -5.575 1.00 0.00 N ATOM 0 H GLN A 25 5.679 -3.646 -0.663 1.00 0.00 H new ATOM 0 HA GLN A 25 4.865 -4.591 -3.233 1.00 0.00 H new ATOM 0 HB2 GLN A 25 6.976 -4.840 -1.155 1.00 0.00 H new ATOM 0 HB3 GLN A 25 6.529 -6.435 -1.729 1.00 0.00 H new ATOM 0 HG2 GLN A 25 7.505 -4.159 -3.486 1.00 0.00 H new ATOM 0 HG3 GLN A 25 8.502 -5.472 -2.893 1.00 0.00 H new ATOM 0 HE21 GLN A 25 8.088 -4.655 -5.580 1.00 0.00 H new ATOM 0 HE22 GLN A 25 7.467 -6.064 -6.446 1.00 0.00 H new ATOM 371 N ALA A 26 3.166 -5.836 -1.129 1.00 0.00 N ATOM 372 CA ALA A 26 2.152 -6.831 -0.752 1.00 0.00 C ATOM 373 C ALA A 26 0.762 -6.194 -0.737 1.00 0.00 C ATOM 374 O ALA A 26 0.573 -5.083 -0.244 1.00 0.00 O ATOM 375 CB ALA A 26 2.396 -7.349 0.667 1.00 0.00 C ATOM 0 H ALA A 26 3.020 -4.927 -0.690 1.00 0.00 H new ATOM 0 HA ALA A 26 2.216 -7.639 -1.481 1.00 0.00 H new ATOM 0 HB1 ALA A 26 1.633 -8.084 0.922 1.00 0.00 H new ATOM 0 HB2 ALA A 26 3.380 -7.815 0.720 1.00 0.00 H new ATOM 0 HB3 ALA A 26 2.349 -6.518 1.371 1.00 0.00 H new ATOM 381 N CYS A 27 -0.138 -6.790 -1.513 1.00 0.00 N ATOM 382 CA CYS A 27 -1.513 -6.272 -1.556 1.00 0.00 C ATOM 383 C CYS A 27 -2.216 -6.909 -0.356 1.00 0.00 C ATOM 384 O CYS A 27 -2.613 -8.072 -0.414 1.00 0.00 O ATOM 385 CB CYS A 27 -2.130 -6.633 -2.909 1.00 0.00 C ATOM 386 SG CYS A 27 -3.644 -5.632 -3.146 1.00 0.00 S ATOM 0 H CYS A 27 0.043 -7.602 -2.103 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.591 -5.187 -1.480 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.419 -6.440 -3.713 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.370 -7.696 -2.944 1.00 0.00 H new ATOM 392 N TRP A 28 -2.742 -6.027 0.489 1.00 0.00 N ATOM 393 CA TRP A 28 -3.428 -6.430 1.726 1.00 0.00 C ATOM 394 C TRP A 28 -4.760 -7.144 1.481 1.00 0.00 C ATOM 395 O TRP A 28 -5.368 -7.067 0.415 1.00 0.00 O ATOM 396 CB TRP A 28 -3.542 -5.261 2.706 1.00 0.00 C ATOM 397 CG TRP A 28 -2.178 -4.776 3.202 1.00 0.00 C ATOM 398 CD1 TRP A 28 -1.043 -4.799 2.509 1.00 0.00 C ATOM 399 CD2 TRP A 28 -1.815 -4.638 4.536 1.00 0.00 C ATOM 400 NE1 TRP A 28 0.006 -4.809 3.328 1.00 0.00 N ATOM 401 CE2 TRP A 28 -0.427 -4.702 4.582 1.00 0.00 C ATOM 402 CE3 TRP A 28 -2.508 -4.441 5.724 1.00 0.00 C ATOM 403 CZ2 TRP A 28 0.268 -4.630 5.784 1.00 0.00 C ATOM 404 CZ3 TRP A 28 -1.820 -4.354 6.929 1.00 0.00 C ATOM 405 CH2 TRP A 28 -0.437 -4.477 6.971 1.00 0.00 C ATOM 0 H TRP A 28 -2.709 -5.018 0.343 1.00 0.00 H new ATOM 0 HA TRP A 28 -2.799 -7.183 2.200 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -4.064 -4.435 2.222 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -4.148 -5.565 3.559 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -0.981 -4.808 1.431 1.00 0.00 H new ATOM 0 HE1 TRP A 28 0.982 -4.886 3.042 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -3.585 -4.355 5.711 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 1.346 -4.692 5.795 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -2.368 -4.189 7.845 1.00 0.00 H new ATOM 0 HH2 TRP A 28 0.085 -4.454 7.916 1.00 0.00 H new ATOM 416 N ASN A 29 -5.055 -8.010 2.448 1.00 0.00 N ATOM 417 CA ASN A 29 -6.261 -8.851 2.462 1.00 0.00 C ATOM 418 C ASN A 29 -7.592 -8.126 2.257 1.00 0.00 C ATOM 419 O ASN A 29 -7.991 -7.937 1.110 1.00 0.00 O ATOM 420 CB ASN A 29 -6.257 -9.857 3.615 1.00 0.00 C ATOM 421 CG ASN A 29 -6.121 -9.291 5.029 1.00 0.00 C ATOM 422 OD1 ASN A 29 -6.109 -8.083 5.262 1.00 0.00 O ATOM 423 ND2 ASN A 29 -5.989 -10.167 6.020 1.00 0.00 N ATOM 0 H ASN A 29 -4.455 -8.153 3.260 1.00 0.00 H new ATOM 0 HA ASN A 29 -6.190 -9.435 1.545 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -7.183 -10.431 3.567 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -5.439 -10.558 3.450 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -5.877 -9.839 6.979 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -6.000 -11.167 5.821 1.00 0.00 H new ATOM 430 N SER A 30 -8.134 -7.571 3.338 1.00 0.00 N ATOM 431 CA SER A 30 -9.403 -6.830 3.385 1.00 0.00 C ATOM 432 C SER A 30 -9.383 -5.474 2.676 1.00 0.00 C ATOM 433 O SER A 30 -10.316 -5.150 1.944 1.00 0.00 O ATOM 434 CB SER A 30 -9.847 -6.652 4.838 1.00 0.00 C ATOM 435 OG SER A 30 -8.752 -6.140 5.601 1.00 0.00 O ATOM 0 H SER A 30 -7.683 -7.625 4.251 1.00 0.00 H new ATOM 0 HA SER A 30 -10.118 -7.438 2.830 1.00 0.00 H new ATOM 0 HB2 SER A 30 -10.695 -5.969 4.891 1.00 0.00 H new ATOM 0 HB3 SER A 30 -10.179 -7.605 5.249 1.00 0.00 H new ATOM 0 HG SER A 30 -9.030 -6.022 6.533 1.00 0.00 H new ATOM 441 N ALA A 31 -8.225 -4.819 2.704 1.00 0.00 N ATOM 442 CA ALA A 31 -8.073 -3.506 2.059 1.00 0.00 C ATOM 443 C ALA A 31 -7.865 -3.631 0.549 1.00 0.00 C ATOM 444 O ALA A 31 -8.365 -2.800 -0.206 1.00 0.00 O ATOM 445 CB ALA A 31 -6.874 -2.784 2.678 1.00 0.00 C ATOM 0 H ALA A 31 -7.382 -5.167 3.161 1.00 0.00 H new ATOM 0 HA ALA A 31 -8.991 -2.941 2.221 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -6.753 -1.809 2.206 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -7.041 -2.651 3.747 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -5.972 -3.377 2.523 1.00 0.00 H new ATOM 451 N ARG A 32 -7.283 -4.747 0.116 1.00 0.00 N ATOM 452 CA ARG A 32 -6.988 -5.058 -1.290 1.00 0.00 C ATOM 453 C ARG A 32 -6.394 -3.895 -2.089 1.00 0.00 C ATOM 454 O ARG A 32 -6.878 -3.441 -3.125 1.00 0.00 O ATOM 455 CB ARG A 32 -8.015 -5.951 -1.987 1.00 0.00 C ATOM 456 CG ARG A 32 -9.520 -5.713 -1.848 1.00 0.00 C ATOM 457 CD ARG A 32 -10.079 -4.753 -2.900 1.00 0.00 C ATOM 458 NE ARG A 32 -9.777 -3.374 -2.491 1.00 0.00 N ATOM 459 CZ ARG A 32 -9.962 -2.247 -3.191 1.00 0.00 C ATOM 460 NH1 ARG A 32 -10.328 -2.280 -4.480 1.00 0.00 N ATOM 461 NH2 ARG A 32 -9.717 -1.068 -2.601 1.00 0.00 N ATOM 0 H ARG A 32 -6.992 -5.489 0.753 1.00 0.00 H new ATOM 0 HA ARG A 32 -6.137 -5.738 -1.253 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -7.788 -5.919 -3.053 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -7.825 -6.970 -1.651 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -10.041 -6.668 -1.924 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -9.728 -5.314 -0.855 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -9.638 -4.963 -3.875 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -11.156 -4.889 -3.001 1.00 0.00 H new ATOM 0 HE ARG A 32 -9.377 -3.261 -1.559 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -10.471 -3.176 -4.947 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -10.463 -1.410 -4.994 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -9.395 -1.039 -1.634 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -9.853 -0.200 -3.120 1.00 0.00 H new ATOM 475 N THR A 33 -5.454 -3.294 -1.366 1.00 0.00 N ATOM 476 CA THR A 33 -4.639 -2.139 -1.766 1.00 0.00 C ATOM 477 C THR A 33 -3.203 -2.465 -1.350 1.00 0.00 C ATOM 478 O THR A 33 -2.957 -3.257 -0.442 1.00 0.00 O ATOM 479 CB THR A 33 -5.065 -0.862 -1.039 1.00 0.00 C ATOM 480 OG1 THR A 33 -4.923 -1.040 0.373 1.00 0.00 O ATOM 481 CG2 THR A 33 -6.493 -0.415 -1.358 1.00 0.00 C ATOM 0 H THR A 33 -5.222 -3.616 -0.426 1.00 0.00 H new ATOM 0 HA THR A 33 -4.750 -1.966 -2.837 1.00 0.00 H new ATOM 0 HB THR A 33 -4.406 -0.071 -1.399 1.00 0.00 H new ATOM 0 HG1 THR A 33 -4.633 -0.198 0.781 1.00 0.00 H new ATOM 0 HG21 THR A 33 -6.721 0.496 -0.805 1.00 0.00 H new ATOM 0 HG22 THR A 33 -6.584 -0.223 -2.427 1.00 0.00 H new ATOM 0 HG23 THR A 33 -7.193 -1.199 -1.069 1.00 0.00 H new ATOM 489 N CYS A 34 -2.301 -2.060 -2.239 1.00 0.00 N ATOM 490 CA CYS A 34 -0.856 -2.252 -2.055 1.00 0.00 C ATOM 491 C CYS A 34 -0.463 -1.541 -0.758 1.00 0.00 C ATOM 492 O CYS A 34 -0.574 -0.323 -0.619 1.00 0.00 O ATOM 493 CB CYS A 34 -0.080 -1.670 -3.238 1.00 0.00 C ATOM 494 SG CYS A 34 -0.264 -2.551 -4.830 1.00 0.00 S ATOM 0 H CYS A 34 -2.546 -1.589 -3.110 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.617 -3.314 -1.999 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.394 -0.636 -3.379 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.978 -1.649 -2.978 1.00 0.00 H new ATOM 500 N GLY A 35 0.228 -2.327 0.063 1.00 0.00 N ATOM 501 CA GLY A 35 0.731 -1.928 1.386 1.00 0.00 C ATOM 502 C GLY A 35 2.044 -2.667 1.656 1.00 0.00 C ATOM 503 O GLY A 35 2.404 -3.554 0.883 1.00 0.00 O ATOM 0 H GLY A 35 0.464 -3.290 -0.176 1.00 0.00 H new ATOM 0 HA2 GLY A 35 0.890 -0.850 1.420 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -0.002 -2.167 2.157 1.00 0.00 H new ATOM 507 N PRO A 36 2.697 -2.405 2.784 1.00 0.00 N ATOM 508 CA PRO A 36 3.975 -3.065 3.086 1.00 0.00 C ATOM 509 C PRO A 36 3.899 -4.589 2.972 1.00 0.00 C ATOM 510 O PRO A 36 2.852 -5.182 3.225 1.00 0.00 O ATOM 511 CB PRO A 36 4.371 -2.545 4.470 1.00 0.00 C ATOM 512 CG PRO A 36 3.023 -2.309 5.155 1.00 0.00 C ATOM 513 CD PRO A 36 2.086 -1.893 4.020 1.00 0.00 C ATOM 0 HA PRO A 36 4.747 -2.823 2.356 1.00 0.00 H new ATOM 0 HB2 PRO A 36 4.977 -3.269 5.014 1.00 0.00 H new ATOM 0 HB3 PRO A 36 4.955 -1.627 4.403 1.00 0.00 H new ATOM 0 HG2 PRO A 36 2.667 -3.211 5.653 1.00 0.00 H new ATOM 0 HG3 PRO A 36 3.095 -1.532 5.916 1.00 0.00 H new ATOM 0 HD2 PRO A 36 1.089 -2.309 4.164 1.00 0.00 H new ATOM 0 HD3 PRO A 36 1.976 -0.809 3.982 1.00 0.00 H new ATOM 521 N TYR A 37 5.084 -5.190 2.911 1.00 0.00 N ATOM 522 CA TYR A 37 5.201 -6.649 2.777 1.00 0.00 C ATOM 523 C TYR A 37 4.760 -7.588 3.902 1.00 0.00 C ATOM 524 O TYR A 37 4.460 -8.743 3.604 1.00 0.00 O ATOM 525 CB TYR A 37 6.668 -6.960 2.469 1.00 0.00 C ATOM 526 CG TYR A 37 6.903 -7.661 1.130 1.00 0.00 C ATOM 527 CD1 TYR A 37 5.973 -8.529 0.569 1.00 0.00 C ATOM 528 CD2 TYR A 37 8.087 -7.382 0.459 1.00 0.00 C ATOM 529 CE1 TYR A 37 6.211 -9.088 -0.681 1.00 0.00 C ATOM 530 CE2 TYR A 37 8.339 -7.950 -0.784 1.00 0.00 C ATOM 531 CZ TYR A 37 7.397 -8.800 -1.349 1.00 0.00 C ATOM 532 OH TYR A 37 7.564 -9.273 -2.613 1.00 0.00 O ATOM 0 H TYR A 37 5.976 -4.697 2.952 1.00 0.00 H new ATOM 0 HA TYR A 37 4.468 -6.867 2.001 1.00 0.00 H new ATOM 0 HB2 TYR A 37 7.233 -6.028 2.480 1.00 0.00 H new ATOM 0 HB3 TYR A 37 7.068 -7.586 3.267 1.00 0.00 H new ATOM 0 HD1 TYR A 37 5.066 -8.769 1.104 1.00 0.00 H new ATOM 0 HD2 TYR A 37 8.815 -6.721 0.905 1.00 0.00 H new ATOM 0 HE1 TYR A 37 5.479 -9.742 -1.131 1.00 0.00 H new ATOM 0 HE2 TYR A 37 9.259 -7.732 -1.306 1.00 0.00 H new ATOM 0 HH TYR A 37 6.693 -9.521 -2.987 1.00 0.00 H new