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= 0.408 K(o=0.94,f=-6.4!) USER MOD Set 1.2: A 37 TYR OH : rot 150:sc= 0.534 USER MOD Set 2.1: A 13 LYS NZ :NH3+ -160:sc= 0.147 (180deg=0.0483) USER MOD Set 2.2: A 29 ASN : amide:sc= -0.188 K(o=-0.04,f=-4.8!) USER MOD Single : A 9 ASN : amide:sc= 0 X(o=0,f=-0.047) USER MOD Single : A 10 LYS NZ :NH3+ 172:sc= -1.98! (180deg=-2.42!) USER MOD Single : A 14 THR OG1 : rot -43:sc= 0.731 USER MOD Single : A 19 SER OG : rot -91:sc= 0.0151 USER MOD Single : A 25 GLN : amide:sc= -0.797 K(o=-0.8,f=-2.8!) USER MOD Single : A 30 SER OG : rot 180:sc= 0.0339 USER MOD Single : A 33 THR OG1 : rot 180:sc=-0.00857 USER MOD ----------------------------------------------------------------- ATOM 75 N PRO A 6 4.980 4.690 -3.256 1.00 0.00 N ATOM 76 CA PRO A 6 3.960 5.146 -4.210 1.00 0.00 C ATOM 77 C PRO A 6 2.846 4.190 -4.642 1.00 0.00 C ATOM 78 O PRO A 6 1.704 4.638 -4.729 1.00 0.00 O ATOM 79 CB PRO A 6 4.770 5.602 -5.426 1.00 0.00 C ATOM 80 CG PRO A 6 5.935 4.610 -5.451 1.00 0.00 C ATOM 81 CD PRO A 6 6.220 4.353 -3.969 1.00 0.00 C ATOM 0 HA PRO A 6 3.369 5.906 -3.700 1.00 0.00 H new ATOM 0 HB2 PRO A 6 4.182 5.558 -6.343 1.00 0.00 H new ATOM 0 HB3 PRO A 6 5.117 6.630 -5.318 1.00 0.00 H new ATOM 0 HG2 PRO A 6 5.668 3.691 -5.973 1.00 0.00 H new ATOM 0 HG3 PRO A 6 6.805 5.025 -5.960 1.00 0.00 H new ATOM 0 HD2 PRO A 6 6.498 3.313 -3.799 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.051 4.966 -3.619 1.00 0.00 H new ATOM 89 N ILE A 7 3.091 2.892 -4.485 1.00 0.00 N ATOM 90 CA ILE A 7 2.130 1.847 -4.866 1.00 0.00 C ATOM 91 C ILE A 7 1.100 1.653 -3.751 1.00 0.00 C ATOM 92 O ILE A 7 -0.033 1.266 -4.038 1.00 0.00 O ATOM 93 CB ILE A 7 2.994 0.634 -5.217 1.00 0.00 C ATOM 94 CG1 ILE A 7 2.545 -0.052 -6.509 1.00 0.00 C ATOM 95 CG2 ILE A 7 3.054 -0.443 -4.133 1.00 0.00 C ATOM 96 CD1 ILE A 7 2.537 0.871 -7.729 1.00 0.00 C ATOM 0 H ILE A 7 3.959 2.529 -4.091 1.00 0.00 H new ATOM 0 HA ILE A 7 1.509 2.085 -5.730 1.00 0.00 H new ATOM 0 HB ILE A 7 3.986 1.070 -5.331 1.00 0.00 H new ATOM 0 HG12 ILE A 7 3.204 -0.897 -6.709 1.00 0.00 H new ATOM 0 HG13 ILE A 7 1.543 -0.457 -6.365 1.00 0.00 H new ATOM 0 HG21 ILE A 7 3.688 -1.263 -4.470 1.00 0.00 H new ATOM 0 HG22 ILE A 7 3.467 -0.016 -3.219 1.00 0.00 H new ATOM 0 HG23 ILE A 7 2.050 -0.818 -3.937 1.00 0.00 H new ATOM 0 HD11 ILE A 7 2.208 0.313 -8.605 1.00 0.00 H new ATOM 0 HD12 ILE A 7 1.855 1.703 -7.551 1.00 0.00 H new ATOM 0 HD13 ILE A 7 3.542 1.256 -7.901 1.00 0.00 H new ATOM 108 N CYS A 8 1.477 2.028 -2.532 1.00 0.00 N ATOM 109 CA CYS A 8 0.616 1.933 -1.344 1.00 0.00 C ATOM 110 C CYS A 8 -0.691 2.664 -1.657 1.00 0.00 C ATOM 111 O CYS A 8 -0.778 3.880 -1.825 1.00 0.00 O ATOM 112 CB CYS A 8 1.329 2.503 -0.117 1.00 0.00 C ATOM 113 SG CYS A 8 1.617 1.192 1.127 1.00 0.00 S ATOM 0 H CYS A 8 2.401 2.412 -2.333 1.00 0.00 H new ATOM 0 HA CYS A 8 0.392 0.893 -1.105 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.280 2.945 -0.415 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.730 3.302 0.320 1.00 0.00 H new ATOM 119 N ASN A 9 -1.691 1.790 -1.589 1.00 0.00 N ATOM 120 CA ASN A 9 -3.138 1.924 -1.812 1.00 0.00 C ATOM 121 C ASN A 9 -3.684 1.665 -3.217 1.00 0.00 C ATOM 122 O ASN A 9 -4.901 1.696 -3.395 1.00 0.00 O ATOM 123 CB ASN A 9 -3.716 3.218 -1.235 1.00 0.00 C ATOM 124 CG ASN A 9 -3.722 3.110 0.292 1.00 0.00 C ATOM 125 OD1 ASN A 9 -4.430 2.295 0.881 1.00 0.00 O ATOM 126 ND2 ASN A 9 -2.780 3.780 0.951 1.00 0.00 N ATOM 0 H ASN A 9 -1.476 0.825 -1.339 1.00 0.00 H new ATOM 0 HA ASN A 9 -3.502 1.069 -1.242 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -3.119 4.073 -1.552 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -4.728 3.380 -1.607 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -2.643 3.619 1.949 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -2.195 4.455 0.458 1.00 0.00 H new ATOM 133 N LYS A 10 -2.834 1.247 -4.151 1.00 0.00 N ATOM 134 CA LYS A 10 -3.241 0.932 -5.528 1.00 0.00 C ATOM 135 C LYS A 10 -4.161 -0.276 -5.342 1.00 0.00 C ATOM 136 O LYS A 10 -3.705 -1.292 -4.820 1.00 0.00 O ATOM 137 CB LYS A 10 -1.984 0.713 -6.372 1.00 0.00 C ATOM 138 CG LYS A 10 -1.829 -0.571 -7.192 1.00 0.00 C ATOM 139 CD LYS A 10 -2.592 -0.592 -8.518 1.00 0.00 C ATOM 140 CE LYS A 10 -2.206 -1.797 -9.379 1.00 0.00 C ATOM 141 NZ LYS A 10 -2.694 -3.082 -8.855 1.00 0.00 N ATOM 0 H LYS A 10 -1.837 1.115 -3.979 1.00 0.00 H new ATOM 0 HA LYS A 10 -3.778 1.707 -6.075 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -1.908 1.551 -7.064 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -1.127 0.775 -5.701 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -0.770 -0.726 -7.398 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.163 -1.413 -6.586 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.664 -0.616 -8.320 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.390 0.327 -9.068 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -2.599 -1.653 -10.386 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -1.120 -1.839 -9.463 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -2.515 -3.832 -9.553 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -2.197 -3.307 -7.969 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -3.716 -3.017 -8.672 1.00 0.00 H new ATOM 155 N PRO A 11 -5.368 -0.238 -5.901 1.00 0.00 N ATOM 156 CA PRO A 11 -6.301 -1.362 -5.738 1.00 0.00 C ATOM 157 C PRO A 11 -5.881 -2.535 -6.627 1.00 0.00 C ATOM 158 O PRO A 11 -5.366 -2.376 -7.733 1.00 0.00 O ATOM 159 CB PRO A 11 -7.661 -0.795 -6.153 1.00 0.00 C ATOM 160 CG PRO A 11 -7.547 0.681 -5.768 1.00 0.00 C ATOM 161 CD PRO A 11 -6.096 1.019 -6.120 1.00 0.00 C ATOM 0 HA PRO A 11 -6.323 -1.752 -4.720 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -7.843 -0.921 -7.220 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -8.481 -1.287 -5.630 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -8.252 1.299 -6.325 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -7.752 0.839 -4.709 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -6.005 1.357 -7.152 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -5.709 1.818 -5.488 1.00 0.00 H new ATOM 169 N CYS A 12 -5.757 -3.633 -5.887 1.00 0.00 N ATOM 170 CA CYS A 12 -5.345 -4.964 -6.356 1.00 0.00 C ATOM 171 C CYS A 12 -5.714 -6.136 -5.445 1.00 0.00 C ATOM 172 O CYS A 12 -6.438 -5.993 -4.460 1.00 0.00 O ATOM 173 CB CYS A 12 -3.819 -4.868 -6.381 1.00 0.00 C ATOM 174 SG CYS A 12 -3.011 -4.264 -4.854 1.00 0.00 S ATOM 0 H CYS A 12 -5.951 -3.623 -4.886 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.846 -5.176 -7.301 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -3.419 -5.856 -6.610 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -3.532 -4.210 -7.201 1.00 0.00 H new ATOM 180 N LYS A 13 -5.177 -7.304 -5.788 1.00 0.00 N ATOM 181 CA LYS A 13 -5.366 -8.567 -5.062 1.00 0.00 C ATOM 182 C LYS A 13 -4.144 -9.434 -4.754 1.00 0.00 C ATOM 183 O LYS A 13 -4.089 -10.055 -3.693 1.00 0.00 O ATOM 184 CB LYS A 13 -6.585 -9.380 -5.501 1.00 0.00 C ATOM 185 CG LYS A 13 -7.723 -9.279 -4.483 1.00 0.00 C ATOM 186 CD LYS A 13 -7.446 -9.948 -3.134 1.00 0.00 C ATOM 187 CE LYS A 13 -6.608 -9.099 -2.176 1.00 0.00 C ATOM 188 NZ LYS A 13 -5.843 -9.930 -1.236 1.00 0.00 N ATOM 0 H LYS A 13 -4.577 -7.406 -6.606 1.00 0.00 H new ATOM 0 HA LYS A 13 -5.588 -8.161 -4.075 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -6.931 -9.024 -6.471 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -6.301 -10.425 -5.628 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -7.944 -8.226 -4.311 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -8.618 -9.725 -4.916 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -8.397 -10.185 -2.656 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -6.933 -10.894 -3.308 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -5.923 -8.474 -2.749 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -7.262 -8.428 -1.619 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -5.567 -9.358 -0.412 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -6.430 -10.729 -0.922 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -4.990 -10.292 -1.708 1.00 0.00 H new ATOM 202 N THR A 14 -3.195 -9.490 -5.684 1.00 0.00 N ATOM 203 CA THR A 14 -1.943 -10.255 -5.586 1.00 0.00 C ATOM 204 C THR A 14 -0.821 -9.357 -5.059 1.00 0.00 C ATOM 205 O THR A 14 -0.901 -8.142 -5.238 1.00 0.00 O ATOM 206 CB THR A 14 -1.458 -10.884 -6.893 1.00 0.00 C ATOM 207 OG1 THR A 14 -1.132 -9.951 -7.927 1.00 0.00 O ATOM 208 CG2 THR A 14 -2.381 -12.017 -7.345 1.00 0.00 C ATOM 0 H THR A 14 -3.275 -8.984 -6.566 1.00 0.00 H new ATOM 0 HA THR A 14 -2.177 -11.074 -4.906 1.00 0.00 H new ATOM 0 HB THR A 14 -0.492 -11.334 -6.665 1.00 0.00 H new ATOM 0 HG1 THR A 14 -1.814 -9.248 -7.960 1.00 0.00 H new ATOM 0 HG21 THR A 14 -2.007 -12.441 -8.277 1.00 0.00 H new ATOM 0 HG22 THR A 14 -2.408 -12.792 -6.579 1.00 0.00 H new ATOM 0 HG23 THR A 14 -3.386 -11.626 -7.502 1.00 0.00 H new ATOM 216 N HIS A 15 0.369 -9.906 -4.834 1.00 0.00 N ATOM 217 CA HIS A 15 1.454 -9.057 -4.322 1.00 0.00 C ATOM 218 C HIS A 15 2.246 -8.458 -5.486 1.00 0.00 C ATOM 219 O HIS A 15 2.854 -7.398 -5.345 1.00 0.00 O ATOM 220 CB HIS A 15 2.290 -9.855 -3.320 1.00 0.00 C ATOM 221 CG HIS A 15 3.599 -10.447 -3.846 1.00 0.00 C ATOM 222 ND1 HIS A 15 4.733 -9.765 -3.979 1.00 0.00 N ATOM 223 CD2 HIS A 15 3.664 -11.483 -4.678 1.00 0.00 C ATOM 224 CE1 HIS A 15 5.460 -10.322 -4.941 1.00 0.00 C ATOM 225 NE2 HIS A 15 4.767 -11.355 -5.410 1.00 0.00 N ATOM 0 H HIS A 15 0.607 -10.886 -4.987 1.00 0.00 H new ATOM 0 HA HIS A 15 1.060 -8.202 -3.773 1.00 0.00 H new ATOM 0 HB2 HIS A 15 2.523 -9.206 -2.476 1.00 0.00 H new ATOM 0 HB3 HIS A 15 1.677 -10.670 -2.935 1.00 0.00 H new ATOM 0 HD1 HIS A 15 5.001 -8.947 -3.431 1.00 0.00 H new ATOM 0 HD2 HIS A 15 2.947 -12.287 -4.747 1.00 0.00 H new ATOM 0 HE1 HIS A 15 6.433 -9.996 -5.279 1.00 0.00 H new ATOM 234 N ASP A 16 2.286 -9.175 -6.606 1.00 0.00 N ATOM 235 CA ASP A 16 2.907 -8.859 -7.901 1.00 0.00 C ATOM 236 C ASP A 16 2.318 -7.597 -8.534 1.00 0.00 C ATOM 237 O ASP A 16 3.001 -6.865 -9.249 1.00 0.00 O ATOM 238 CB ASP A 16 2.742 -10.080 -8.806 1.00 0.00 C ATOM 239 CG ASP A 16 3.204 -11.359 -8.104 1.00 0.00 C ATOM 240 OD1 ASP A 16 2.390 -11.899 -7.324 1.00 0.00 O ATOM 241 OD2 ASP A 16 4.429 -11.603 -8.072 1.00 0.00 O ATOM 0 H ASP A 16 1.838 -10.091 -6.638 1.00 0.00 H new ATOM 0 HA ASP A 16 3.965 -8.641 -7.756 1.00 0.00 H new ATOM 0 HB2 ASP A 16 1.697 -10.180 -9.098 1.00 0.00 H new ATOM 0 HB3 ASP A 16 3.316 -9.937 -9.721 1.00 0.00 H new ATOM 247 N ASP A 17 1.109 -7.264 -8.092 1.00 0.00 N ATOM 248 CA ASP A 17 0.314 -6.111 -8.538 1.00 0.00 C ATOM 249 C ASP A 17 0.979 -4.795 -8.126 1.00 0.00 C ATOM 250 O ASP A 17 0.552 -3.714 -8.527 1.00 0.00 O ATOM 251 CB ASP A 17 -0.968 -6.210 -7.708 1.00 0.00 C ATOM 252 CG ASP A 17 -2.216 -6.757 -8.403 1.00 0.00 C ATOM 253 OD1 ASP A 17 -2.678 -6.057 -9.329 1.00 0.00 O ATOM 254 OD2 ASP A 17 -2.862 -7.639 -7.796 1.00 0.00 O ATOM 0 H ASP A 17 0.629 -7.813 -7.379 1.00 0.00 H new ATOM 0 HA ASP A 17 0.181 -6.121 -9.620 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -0.761 -6.840 -6.843 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -1.202 -5.215 -7.330 1.00 0.00 H new ATOM 260 N CYS A 18 1.858 -4.926 -7.135 1.00 0.00 N ATOM 261 CA CYS A 18 2.671 -3.873 -6.509 1.00 0.00 C ATOM 262 C CYS A 18 4.159 -3.973 -6.849 1.00 0.00 C ATOM 263 O CYS A 18 4.923 -3.125 -6.389 1.00 0.00 O ATOM 264 CB CYS A 18 2.549 -4.097 -5.000 1.00 0.00 C ATOM 265 SG CYS A 18 0.859 -4.405 -4.371 1.00 0.00 S ATOM 0 H CYS A 18 2.038 -5.837 -6.713 1.00 0.00 H new ATOM 0 HA CYS A 18 2.316 -2.905 -6.862 1.00 0.00 H new ATOM 0 HB2 CYS A 18 3.178 -4.944 -4.726 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.952 -3.223 -4.489 1.00 0.00 H new ATOM 271 N SER A 19 4.517 -4.723 -7.887 1.00 0.00 N ATOM 272 CA SER A 19 5.894 -4.951 -8.350 1.00 0.00 C ATOM 273 C SER A 19 6.912 -3.813 -8.448 1.00 0.00 C ATOM 274 O SER A 19 8.036 -4.006 -7.985 1.00 0.00 O ATOM 275 CB SER A 19 5.840 -5.641 -9.715 1.00 0.00 C ATOM 276 OG SER A 19 4.996 -4.905 -10.604 1.00 0.00 O ATOM 0 H SER A 19 3.829 -5.213 -8.458 1.00 0.00 H new ATOM 0 HA SER A 19 6.292 -5.532 -7.518 1.00 0.00 H new ATOM 0 HB2 SER A 19 6.844 -5.717 -10.133 1.00 0.00 H new ATOM 0 HB3 SER A 19 5.464 -6.658 -9.603 1.00 0.00 H new ATOM 0 HG SER A 19 4.077 -5.240 -10.535 1.00 0.00 H new ATOM 282 N GLY A 20 6.464 -2.610 -8.793 1.00 0.00 N ATOM 283 CA GLY A 20 7.341 -1.438 -8.926 1.00 0.00 C ATOM 284 C GLY A 20 7.700 -0.740 -7.612 1.00 0.00 C ATOM 285 O GLY A 20 8.213 0.378 -7.635 1.00 0.00 O ATOM 0 H GLY A 20 5.483 -2.414 -8.990 1.00 0.00 H new ATOM 0 HA2 GLY A 20 8.263 -1.748 -9.418 1.00 0.00 H new ATOM 0 HA3 GLY A 20 6.857 -0.715 -9.583 1.00 0.00 H new ATOM 289 N ALA A 21 7.089 -1.227 -6.535 1.00 0.00 N ATOM 290 CA ALA A 21 7.237 -0.772 -5.145 1.00 0.00 C ATOM 291 C ALA A 21 8.573 -1.080 -4.464 1.00 0.00 C ATOM 292 O ALA A 21 9.178 -2.134 -4.652 1.00 0.00 O ATOM 293 CB ALA A 21 6.203 -1.459 -4.250 1.00 0.00 C ATOM 0 H ALA A 21 6.431 -2.003 -6.610 1.00 0.00 H new ATOM 0 HA ALA A 21 7.128 0.308 -5.240 1.00 0.00 H new ATOM 0 HB1 ALA A 21 6.323 -1.113 -3.223 1.00 0.00 H new ATOM 0 HB2 ALA A 21 5.200 -1.215 -4.600 1.00 0.00 H new ATOM 0 HB3 ALA A 21 6.348 -2.539 -4.289 1.00 0.00 H new ATOM 299 N TRP A 22 8.897 -0.208 -3.513 1.00 0.00 N ATOM 300 CA TRP A 22 10.115 -0.308 -2.696 1.00 0.00 C ATOM 301 C TRP A 22 9.787 -0.767 -1.273 1.00 0.00 C ATOM 302 O TRP A 22 10.667 -1.227 -0.547 1.00 0.00 O ATOM 303 CB TRP A 22 10.980 0.953 -2.738 1.00 0.00 C ATOM 304 CG TRP A 22 10.265 2.209 -2.236 1.00 0.00 C ATOM 305 CD1 TRP A 22 9.657 3.107 -3.007 1.00 0.00 C ATOM 306 CD2 TRP A 22 10.266 2.693 -0.933 1.00 0.00 C ATOM 307 NE1 TRP A 22 9.274 4.141 -2.262 1.00 0.00 N ATOM 308 CE2 TRP A 22 9.649 3.936 -1.003 1.00 0.00 C ATOM 309 CE3 TRP A 22 10.711 2.194 0.286 1.00 0.00 C ATOM 310 CZ2 TRP A 22 9.512 4.702 0.149 1.00 0.00 C ATOM 311 CZ3 TRP A 22 10.526 2.943 1.443 1.00 0.00 C ATOM 312 CH2 TRP A 22 9.922 4.193 1.376 1.00 0.00 C ATOM 0 H TRP A 22 8.318 0.599 -3.281 1.00 0.00 H new ATOM 0 HA TRP A 22 10.737 -1.081 -3.148 1.00 0.00 H new ATOM 0 HB2 TRP A 22 11.874 0.790 -2.136 1.00 0.00 H new ATOM 0 HB3 TRP A 22 11.312 1.120 -3.762 1.00 0.00 H new ATOM 0 HD1 TRP A 22 9.499 3.012 -4.071 1.00 0.00 H new ATOM 0 HE1 TRP A 22 8.772 4.961 -2.603 1.00 0.00 H new ATOM 0 HE3 TRP A 22 11.197 1.231 0.334 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 9.087 5.693 0.091 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 10.852 2.553 2.396 1.00 0.00 H new ATOM 0 HH2 TRP A 22 9.771 4.769 2.277 1.00 0.00 H new ATOM 323 N PHE A 23 8.541 -0.557 -0.859 1.00 0.00 N ATOM 324 CA PHE A 23 8.006 -0.926 0.461 1.00 0.00 C ATOM 325 C PHE A 23 6.688 -1.701 0.452 1.00 0.00 C ATOM 326 O PHE A 23 6.487 -2.600 1.268 1.00 0.00 O ATOM 327 CB PHE A 23 7.839 0.342 1.301 1.00 0.00 C ATOM 328 CG PHE A 23 7.940 0.054 2.800 1.00 0.00 C ATOM 329 CD1 PHE A 23 9.103 -0.521 3.300 1.00 0.00 C ATOM 330 CD2 PHE A 23 6.832 0.206 3.627 1.00 0.00 C ATOM 331 CE1 PHE A 23 9.145 -0.993 4.607 1.00 0.00 C ATOM 332 CE2 PHE A 23 6.871 -0.277 4.928 1.00 0.00 C ATOM 333 CZ PHE A 23 8.023 -0.882 5.417 1.00 0.00 C ATOM 0 H PHE A 23 7.844 -0.108 -1.452 1.00 0.00 H new ATOM 0 HA PHE A 23 8.736 -1.614 0.887 1.00 0.00 H new ATOM 0 HB2 PHE A 23 8.603 1.067 1.019 1.00 0.00 H new ATOM 0 HB3 PHE A 23 6.872 0.796 1.083 1.00 0.00 H new ATOM 0 HD1 PHE A 23 9.977 -0.601 2.671 1.00 0.00 H new ATOM 0 HD2 PHE A 23 5.944 0.698 3.258 1.00 0.00 H new ATOM 0 HE1 PHE A 23 10.048 -1.445 4.991 1.00 0.00 H new ATOM 0 HE2 PHE A 23 6.002 -0.182 5.563 1.00 0.00 H new ATOM 0 HZ PHE A 23 8.045 -1.265 6.426 1.00 0.00 H new ATOM 343 N CYS A 24 5.724 -1.266 -0.355 1.00 0.00 N ATOM 344 CA CYS A 24 4.394 -1.879 -0.485 1.00 0.00 C ATOM 345 C CYS A 24 4.219 -2.993 -1.520 1.00 0.00 C ATOM 346 O CYS A 24 3.175 -3.107 -2.159 1.00 0.00 O ATOM 347 CB CYS A 24 3.344 -0.770 -0.574 1.00 0.00 C ATOM 348 SG CYS A 24 3.490 0.463 0.770 1.00 0.00 S ATOM 0 H CYS A 24 5.845 -0.452 -0.958 1.00 0.00 H new ATOM 0 HA CYS A 24 4.248 -2.462 0.424 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.438 -0.264 -1.535 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.350 -1.216 -0.544 1.00 0.00 H new ATOM 354 N GLN A 25 5.121 -3.968 -1.472 1.00 0.00 N ATOM 355 CA GLN A 25 5.137 -5.120 -2.386 1.00 0.00 C ATOM 356 C GLN A 25 4.209 -6.304 -2.105 1.00 0.00 C ATOM 357 O GLN A 25 4.397 -7.416 -2.596 1.00 0.00 O ATOM 358 CB GLN A 25 6.543 -5.650 -2.670 1.00 0.00 C ATOM 359 CG GLN A 25 7.612 -4.586 -2.925 1.00 0.00 C ATOM 360 CD GLN A 25 8.374 -4.228 -1.647 1.00 0.00 C ATOM 361 OE1 GLN A 25 7.967 -4.455 -0.509 1.00 0.00 O ATOM 362 NE2 GLN A 25 9.556 -3.652 -1.847 1.00 0.00 N ATOM 0 H GLN A 25 5.877 -3.986 -0.788 1.00 0.00 H new ATOM 0 HA GLN A 25 4.708 -4.641 -3.266 1.00 0.00 H new ATOM 0 HB2 GLN A 25 6.859 -6.261 -1.825 1.00 0.00 H new ATOM 0 HB3 GLN A 25 6.496 -6.307 -3.538 1.00 0.00 H new ATOM 0 HG2 GLN A 25 8.313 -4.948 -3.677 1.00 0.00 H new ATOM 0 HG3 GLN A 25 7.143 -3.690 -3.332 1.00 0.00 H new ATOM 0 HE21 GLN A 25 9.880 -3.470 -2.797 1.00 0.00 H new ATOM 0 HE22 GLN A 25 10.138 -3.392 -1.051 1.00 0.00 H new ATOM 371 N ALA A 26 3.178 -6.043 -1.306 1.00 0.00 N ATOM 372 CA ALA A 26 2.161 -7.027 -0.907 1.00 0.00 C ATOM 373 C ALA A 26 0.788 -6.354 -0.960 1.00 0.00 C ATOM 374 O ALA A 26 0.640 -5.196 -0.571 1.00 0.00 O ATOM 375 CB ALA A 26 2.419 -7.490 0.528 1.00 0.00 C ATOM 0 H ALA A 26 3.017 -5.119 -0.905 1.00 0.00 H new ATOM 0 HA ALA A 26 2.200 -7.884 -1.579 1.00 0.00 H new ATOM 0 HB1 ALA A 26 1.662 -8.219 0.817 1.00 0.00 H new ATOM 0 HB2 ALA A 26 3.406 -7.948 0.591 1.00 0.00 H new ATOM 0 HB3 ALA A 26 2.373 -6.633 1.200 1.00 0.00 H new ATOM 381 N CYS A 27 -0.171 -7.007 -1.610 1.00 0.00 N ATOM 382 CA CYS A 27 -1.523 -6.440 -1.698 1.00 0.00 C ATOM 383 C CYS A 27 -2.322 -7.112 -0.579 1.00 0.00 C ATOM 384 O CYS A 27 -2.699 -8.280 -0.652 1.00 0.00 O ATOM 385 CB CYS A 27 -2.106 -6.602 -3.103 1.00 0.00 C ATOM 386 SG CYS A 27 -3.558 -5.514 -3.339 1.00 0.00 S ATOM 0 H CYS A 27 -0.048 -7.907 -2.074 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.543 -5.360 -1.550 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.345 -6.365 -3.846 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.395 -7.641 -3.263 1.00 0.00 H new ATOM 392 N TRP A 28 -2.800 -6.239 0.302 1.00 0.00 N ATOM 393 CA TRP A 28 -3.571 -6.594 1.503 1.00 0.00 C ATOM 394 C TRP A 28 -5.009 -7.097 1.369 1.00 0.00 C ATOM 395 O TRP A 28 -5.669 -6.973 0.339 1.00 0.00 O ATOM 396 CB TRP A 28 -3.477 -5.451 2.515 1.00 0.00 C ATOM 397 CG TRP A 28 -2.049 -5.185 2.997 1.00 0.00 C ATOM 398 CD1 TRP A 28 -0.926 -5.308 2.295 1.00 0.00 C ATOM 399 CD2 TRP A 28 -1.673 -4.939 4.313 1.00 0.00 C ATOM 400 NE1 TRP A 28 0.128 -5.241 3.103 1.00 0.00 N ATOM 401 CE2 TRP A 28 -0.285 -4.997 4.343 1.00 0.00 C ATOM 402 CE3 TRP A 28 -2.364 -4.549 5.455 1.00 0.00 C ATOM 403 CZ2 TRP A 28 0.420 -4.685 5.499 1.00 0.00 C ATOM 404 CZ3 TRP A 28 -1.659 -4.184 6.597 1.00 0.00 C ATOM 405 CH2 TRP A 28 -0.271 -4.258 6.626 1.00 0.00 C ATOM 0 H TRP A 28 -2.661 -5.233 0.203 1.00 0.00 H new ATOM 0 HA TRP A 28 -3.080 -7.507 1.839 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -3.876 -4.542 2.064 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -4.106 -5.683 3.374 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -0.877 -5.443 1.225 1.00 0.00 H new ATOM 0 HE1 TRP A 28 1.100 -5.358 2.817 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -3.444 -4.530 5.455 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 1.496 -4.774 5.521 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -2.195 -3.840 7.469 1.00 0.00 H new ATOM 0 HH2 TRP A 28 0.268 -3.985 7.521 1.00 0.00 H new ATOM 416 N ASN A 29 -5.267 -8.011 2.300 1.00 0.00 N ATOM 417 CA ASN A 29 -6.552 -8.707 2.465 1.00 0.00 C ATOM 418 C ASN A 29 -7.798 -7.848 2.689 1.00 0.00 C ATOM 419 O ASN A 29 -8.481 -7.509 1.723 1.00 0.00 O ATOM 420 CB ASN A 29 -6.454 -9.899 3.418 1.00 0.00 C ATOM 421 CG ASN A 29 -5.808 -11.099 2.719 1.00 0.00 C ATOM 422 OD1 ASN A 29 -5.691 -11.170 1.497 1.00 0.00 O ATOM 423 ND2 ASN A 29 -5.377 -12.084 3.500 1.00 0.00 N ATOM 0 H ASN A 29 -4.569 -8.301 2.985 1.00 0.00 H new ATOM 0 HA ASN A 29 -6.740 -9.096 1.464 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -5.867 -9.623 4.294 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -7.448 -10.170 3.773 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -4.944 -12.910 3.087 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -5.479 -12.014 4.512 1.00 0.00 H new ATOM 430 N SER A 30 -7.829 -7.206 3.854 1.00 0.00 N ATOM 431 CA SER A 30 -8.927 -6.330 4.288 1.00 0.00 C ATOM 432 C SER A 30 -9.086 -5.088 3.408 1.00 0.00 C ATOM 433 O SER A 30 -10.180 -4.788 2.936 1.00 0.00 O ATOM 434 CB SER A 30 -8.626 -5.892 5.723 1.00 0.00 C ATOM 435 OG SER A 30 -7.273 -5.435 5.796 1.00 0.00 O ATOM 0 H SER A 30 -7.078 -7.278 4.541 1.00 0.00 H new ATOM 0 HA SER A 30 -9.860 -6.888 4.213 1.00 0.00 H new ATOM 0 HB2 SER A 30 -9.309 -5.098 6.025 1.00 0.00 H new ATOM 0 HB3 SER A 30 -8.780 -6.724 6.411 1.00 0.00 H new ATOM 0 HG SER A 30 -7.073 -5.151 6.712 1.00 0.00 H new ATOM 441 N ALA A 31 -7.948 -4.509 3.034 1.00 0.00 N ATOM 442 CA ALA A 31 -7.893 -3.309 2.188 1.00 0.00 C ATOM 443 C ALA A 31 -7.964 -3.524 0.675 1.00 0.00 C ATOM 444 O ALA A 31 -8.754 -2.837 0.030 1.00 0.00 O ATOM 445 CB ALA A 31 -6.634 -2.519 2.552 1.00 0.00 C ATOM 0 H ALA A 31 -7.030 -4.858 3.309 1.00 0.00 H new ATOM 0 HA ALA A 31 -8.810 -2.762 2.406 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -6.575 -1.623 1.934 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -6.675 -2.233 3.603 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -5.753 -3.138 2.379 1.00 0.00 H new ATOM 451 N ARG A 32 -7.364 -4.599 0.169 1.00 0.00 N ATOM 452 CA ARG A 32 -7.315 -4.961 -1.255 1.00 0.00 C ATOM 453 C ARG A 32 -6.582 -3.900 -2.077 1.00 0.00 C ATOM 454 O ARG A 32 -6.887 -3.577 -3.223 1.00 0.00 O ATOM 455 CB ARG A 32 -8.700 -5.282 -1.822 1.00 0.00 C ATOM 456 CG ARG A 32 -9.304 -6.531 -1.178 1.00 0.00 C ATOM 457 CD ARG A 32 -10.814 -6.386 -0.976 1.00 0.00 C ATOM 458 NE ARG A 32 -11.075 -5.280 -0.045 1.00 0.00 N ATOM 459 CZ ARG A 32 -11.724 -4.141 -0.326 1.00 0.00 C ATOM 460 NH1 ARG A 32 -12.439 -3.991 -1.448 1.00 0.00 N ATOM 461 NH2 ARG A 32 -11.775 -3.166 0.591 1.00 0.00 N ATOM 0 H ARG A 32 -6.877 -5.273 0.760 1.00 0.00 H new ATOM 0 HA ARG A 32 -6.737 -5.882 -1.332 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -9.364 -4.433 -1.661 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -8.626 -5.429 -2.900 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -9.102 -7.399 -1.806 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -8.824 -6.714 -0.217 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -11.304 -6.196 -1.931 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -11.231 -7.313 -0.583 1.00 0.00 H new ATOM 0 HE ARG A 32 -10.729 -5.389 0.908 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -12.502 -4.757 -2.119 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -12.921 -3.111 -1.632 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -11.322 -3.293 1.496 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -12.267 -2.297 0.384 1.00 0.00 H new ATOM 475 N THR A 33 -5.544 -3.384 -1.425 1.00 0.00 N ATOM 476 CA THR A 33 -4.653 -2.338 -1.950 1.00 0.00 C ATOM 477 C THR A 33 -3.207 -2.661 -1.568 1.00 0.00 C ATOM 478 O THR A 33 -2.951 -3.491 -0.697 1.00 0.00 O ATOM 479 CB THR A 33 -5.003 -1.006 -1.285 1.00 0.00 C ATOM 480 OG1 THR A 33 -4.852 -1.146 0.131 1.00 0.00 O ATOM 481 CG2 THR A 33 -6.409 -0.507 -1.621 1.00 0.00 C ATOM 0 H THR A 33 -5.286 -3.688 -0.486 1.00 0.00 H new ATOM 0 HA THR A 33 -4.768 -2.285 -3.033 1.00 0.00 H new ATOM 0 HB THR A 33 -4.318 -0.254 -1.677 1.00 0.00 H new ATOM 0 HG1 THR A 33 -5.072 -0.297 0.569 1.00 0.00 H new ATOM 0 HG21 THR A 33 -6.589 0.442 -1.115 1.00 0.00 H new ATOM 0 HG22 THR A 33 -6.497 -0.367 -2.698 1.00 0.00 H new ATOM 0 HG23 THR A 33 -7.144 -1.240 -1.289 1.00 0.00 H new ATOM 489 N CYS A 34 -2.298 -2.174 -2.407 1.00 0.00 N ATOM 490 CA CYS A 34 -0.859 -2.369 -2.180 1.00 0.00 C ATOM 491 C CYS A 34 -0.513 -1.744 -0.827 1.00 0.00 C ATOM 492 O CYS A 34 -0.822 -0.587 -0.545 1.00 0.00 O ATOM 493 CB CYS A 34 -0.054 -1.726 -3.312 1.00 0.00 C ATOM 494 SG CYS A 34 -0.124 -2.688 -4.867 1.00 0.00 S ATOM 0 H CYS A 34 -2.525 -1.643 -3.248 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.609 -3.430 -2.169 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.432 -0.720 -3.495 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.985 -1.624 -3.000 1.00 0.00 H new ATOM 500 N GLY A 35 0.216 -2.545 -0.055 1.00 0.00 N ATOM 501 CA GLY A 35 0.691 -2.230 1.300 1.00 0.00 C ATOM 502 C GLY A 35 2.024 -2.925 1.582 1.00 0.00 C ATOM 503 O GLY A 35 2.430 -3.780 0.796 1.00 0.00 O ATOM 0 H GLY A 35 0.507 -3.472 -0.365 1.00 0.00 H new ATOM 0 HA2 GLY A 35 0.808 -1.152 1.408 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -0.051 -2.545 2.033 1.00 0.00 H new ATOM 507 N PRO A 36 2.652 -2.650 2.721 1.00 0.00 N ATOM 508 CA PRO A 36 3.949 -3.245 3.076 1.00 0.00 C ATOM 509 C PRO A 36 4.036 -4.754 2.845 1.00 0.00 C ATOM 510 O PRO A 36 3.024 -5.435 3.012 1.00 0.00 O ATOM 511 CB PRO A 36 4.179 -2.897 4.549 1.00 0.00 C ATOM 512 CG PRO A 36 3.181 -1.782 4.866 1.00 0.00 C ATOM 513 CD PRO A 36 2.020 -2.055 3.908 1.00 0.00 C ATOM 0 HA PRO A 36 4.722 -2.839 2.424 1.00 0.00 H new ATOM 0 HB2 PRO A 36 4.014 -3.765 5.188 1.00 0.00 H new ATOM 0 HB3 PRO A 36 5.204 -2.567 4.719 1.00 0.00 H new ATOM 0 HG2 PRO A 36 2.859 -1.816 5.907 1.00 0.00 H new ATOM 0 HG3 PRO A 36 3.615 -0.796 4.699 1.00 0.00 H new ATOM 0 HD2 PRO A 36 1.291 -2.733 4.351 1.00 0.00 H new ATOM 0 HD3 PRO A 36 1.489 -1.137 3.656 1.00 0.00 H new ATOM 521 N TYR A 37 5.261 -5.269 2.907 1.00 0.00 N ATOM 522 CA TYR A 37 5.458 -6.707 2.674 1.00 0.00 C ATOM 523 C TYR A 37 4.890 -7.711 3.680 1.00 0.00 C ATOM 524 O TYR A 37 4.517 -8.806 3.260 1.00 0.00 O ATOM 525 CB TYR A 37 6.937 -7.003 2.416 1.00 0.00 C ATOM 526 CG TYR A 37 7.083 -8.115 1.376 1.00 0.00 C ATOM 527 CD1 TYR A 37 6.979 -9.453 1.735 1.00 0.00 C ATOM 528 CD2 TYR A 37 7.089 -7.767 0.030 1.00 0.00 C ATOM 529 CE1 TYR A 37 6.815 -10.429 0.759 1.00 0.00 C ATOM 530 CE2 TYR A 37 6.927 -8.739 -0.950 1.00 0.00 C ATOM 531 CZ TYR A 37 6.742 -10.066 -0.581 1.00 0.00 C ATOM 532 OH TYR A 37 6.200 -10.924 -1.486 1.00 0.00 O ATOM 0 H TYR A 37 6.109 -4.739 3.109 1.00 0.00 H new ATOM 0 HA TYR A 37 4.833 -6.881 1.798 1.00 0.00 H new ATOM 0 HB2 TYR A 37 7.440 -6.101 2.067 1.00 0.00 H new ATOM 0 HB3 TYR A 37 7.423 -7.299 3.346 1.00 0.00 H new ATOM 0 HD1 TYR A 37 7.026 -9.736 2.776 1.00 0.00 H new ATOM 0 HD2 TYR A 37 7.220 -6.734 -0.256 1.00 0.00 H new ATOM 0 HE1 TYR A 37 6.744 -11.469 1.042 1.00 0.00 H new ATOM 0 HE2 TYR A 37 6.945 -8.464 -1.994 1.00 0.00 H new ATOM 0 HH TYR A 37 5.791 -10.414 -2.216 1.00 0.00 H new