USER MOD reduce.3.24.130724 H: found=0, std=0, add=214, rem=0, adj=7 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= 0.0839 K(o=0.16,f=-0.37) USER MOD Set 1.2: A 33 THR OG1 : rot 146:sc= 0.0749 USER MOD Set 2.1: A 15 HIS : no HD1:sc= -0.0765 K(o=-0.076,f=-3.4) USER MOD Set 2.2: A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ -177:sc= -2.87! (180deg=-2.97!) USER MOD Single : A 13 LYS NZ :NH3+ -165:sc= 0.682 (180deg=0.397) USER MOD Single : A 14 THR OG1 : rot -51:sc= 0.402 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= 0.538 K(o=0.54,f=-0.21) USER MOD Single : A 29 ASN : amide:sc= 0.473 K(o=0.47,f=-4.3!) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 75 N PRO A 6 5.685 4.403 -4.983 1.00 0.00 N ATOM 76 CA PRO A 6 4.793 4.597 -6.134 1.00 0.00 C ATOM 77 C PRO A 6 3.494 3.789 -6.180 1.00 0.00 C ATOM 78 O PRO A 6 2.645 4.025 -7.038 1.00 0.00 O ATOM 79 CB PRO A 6 5.683 4.299 -7.343 1.00 0.00 C ATOM 80 CG PRO A 6 6.627 3.208 -6.833 1.00 0.00 C ATOM 81 CD PRO A 6 6.848 3.589 -5.367 1.00 0.00 C ATOM 0 HA PRO A 6 4.390 5.609 -6.091 1.00 0.00 H new ATOM 0 HB2 PRO A 6 5.098 3.957 -8.197 1.00 0.00 H new ATOM 0 HB3 PRO A 6 6.231 5.184 -7.666 1.00 0.00 H new ATOM 0 HG2 PRO A 6 6.184 2.217 -6.928 1.00 0.00 H new ATOM 0 HG3 PRO A 6 7.564 3.194 -7.390 1.00 0.00 H new ATOM 0 HD2 PRO A 6 6.927 2.701 -4.740 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.775 4.149 -5.244 1.00 0.00 H new ATOM 89 N ILE A 7 3.476 2.690 -5.430 1.00 0.00 N ATOM 90 CA ILE A 7 2.359 1.743 -5.307 1.00 0.00 C ATOM 91 C ILE A 7 1.444 1.824 -4.083 1.00 0.00 C ATOM 92 O ILE A 7 0.335 1.298 -4.158 1.00 0.00 O ATOM 93 CB ILE A 7 3.018 0.386 -5.565 1.00 0.00 C ATOM 94 CG1 ILE A 7 2.432 -0.344 -6.776 1.00 0.00 C ATOM 95 CG2 ILE A 7 2.969 -0.575 -4.376 1.00 0.00 C ATOM 96 CD1 ILE A 7 2.468 0.449 -8.084 1.00 0.00 C ATOM 0 H ILE A 7 4.278 2.418 -4.861 1.00 0.00 H new ATOM 0 HA ILE A 7 1.579 1.992 -6.027 1.00 0.00 H new ATOM 0 HB ILE A 7 4.057 0.655 -5.755 1.00 0.00 H new ATOM 0 HG12 ILE A 7 2.977 -1.277 -6.918 1.00 0.00 H new ATOM 0 HG13 ILE A 7 1.398 -0.609 -6.557 1.00 0.00 H new ATOM 0 HG21 ILE A 7 3.458 -1.511 -4.645 1.00 0.00 H new ATOM 0 HG22 ILE A 7 3.484 -0.128 -3.525 1.00 0.00 H new ATOM 0 HG23 ILE A 7 1.930 -0.771 -4.109 1.00 0.00 H new ATOM 0 HD11 ILE A 7 2.032 -0.149 -8.884 1.00 0.00 H new ATOM 0 HD12 ILE A 7 1.897 1.370 -7.967 1.00 0.00 H new ATOM 0 HD13 ILE A 7 3.501 0.692 -8.334 1.00 0.00 H new ATOM 108 N CYS A 8 1.888 2.432 -2.987 1.00 0.00 N ATOM 109 CA CYS A 8 1.081 2.542 -1.762 1.00 0.00 C ATOM 110 C CYS A 8 -0.336 3.057 -2.018 1.00 0.00 C ATOM 111 O CYS A 8 -0.607 4.050 -2.690 1.00 0.00 O ATOM 112 CB CYS A 8 1.783 3.365 -0.680 1.00 0.00 C ATOM 113 SG CYS A 8 3.274 2.584 0.038 1.00 0.00 S ATOM 0 H CYS A 8 2.810 2.862 -2.916 1.00 0.00 H new ATOM 0 HA CYS A 8 0.978 1.523 -1.389 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.064 4.329 -1.103 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.073 3.564 0.123 1.00 0.00 H new ATOM 119 N ASN A 9 -1.176 2.068 -1.726 1.00 0.00 N ATOM 120 CA ASN A 9 -2.642 1.995 -1.800 1.00 0.00 C ATOM 121 C ASN A 9 -3.264 1.695 -3.166 1.00 0.00 C ATOM 122 O ASN A 9 -4.480 1.792 -3.326 1.00 0.00 O ATOM 123 CB ASN A 9 -3.338 3.157 -1.091 1.00 0.00 C ATOM 124 CG ASN A 9 -3.393 2.863 0.409 1.00 0.00 C ATOM 125 OD1 ASN A 9 -4.139 1.998 0.867 1.00 0.00 O ATOM 126 ND2 ASN A 9 -2.481 3.436 1.190 1.00 0.00 N ATOM 0 H ASN A 9 -0.800 1.182 -1.388 1.00 0.00 H new ATOM 0 HA ASN A 9 -2.844 1.083 -1.238 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -2.799 4.087 -1.273 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -4.345 3.290 -1.486 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -2.400 3.158 2.168 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -1.863 4.153 0.811 1.00 0.00 H new ATOM 133 N LYS A 10 -2.463 1.152 -4.078 1.00 0.00 N ATOM 134 CA LYS A 10 -2.913 0.783 -5.428 1.00 0.00 C ATOM 135 C LYS A 10 -3.916 -0.353 -5.218 1.00 0.00 C ATOM 136 O LYS A 10 -3.560 -1.364 -4.612 1.00 0.00 O ATOM 137 CB LYS A 10 -1.714 0.473 -6.326 1.00 0.00 C ATOM 138 CG LYS A 10 -1.742 -0.743 -7.255 1.00 0.00 C ATOM 139 CD LYS A 10 -2.641 -0.634 -8.488 1.00 0.00 C ATOM 140 CE LYS A 10 -2.428 -1.798 -9.458 1.00 0.00 C ATOM 141 NZ LYS A 10 -2.706 -3.115 -8.869 1.00 0.00 N ATOM 0 H LYS A 10 -1.478 0.952 -3.906 1.00 0.00 H new ATOM 0 HA LYS A 10 -3.415 1.585 -5.969 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -1.541 1.351 -6.948 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -0.844 0.365 -5.678 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -0.724 -0.941 -7.590 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.060 -1.609 -6.675 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.685 -0.610 -8.175 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.440 0.307 -9.001 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -3.069 -1.656 -10.328 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -1.398 -1.779 -9.814 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -2.493 -3.858 -9.564 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -2.113 -3.250 -8.025 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -3.709 -3.170 -8.600 1.00 0.00 H new ATOM 155 N PRO A 11 -5.103 -0.236 -5.808 1.00 0.00 N ATOM 156 CA PRO A 11 -6.133 -1.274 -5.654 1.00 0.00 C ATOM 157 C PRO A 11 -5.769 -2.463 -6.546 1.00 0.00 C ATOM 158 O PRO A 11 -5.282 -2.321 -7.666 1.00 0.00 O ATOM 159 CB PRO A 11 -7.424 -0.608 -6.134 1.00 0.00 C ATOM 160 CG PRO A 11 -7.204 0.866 -5.782 1.00 0.00 C ATOM 161 CD PRO A 11 -5.716 1.074 -6.070 1.00 0.00 C ATOM 0 HA PRO A 11 -6.229 -1.645 -4.634 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -7.577 -0.749 -7.204 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -8.300 -1.017 -5.630 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -7.828 1.523 -6.389 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -7.445 1.072 -4.739 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -5.552 1.390 -7.100 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -5.292 1.846 -5.428 1.00 0.00 H new ATOM 169 N CYS A 12 -5.719 -3.591 -5.842 1.00 0.00 N ATOM 170 CA CYS A 12 -5.376 -4.923 -6.363 1.00 0.00 C ATOM 171 C CYS A 12 -5.699 -6.110 -5.454 1.00 0.00 C ATOM 172 O CYS A 12 -6.382 -5.973 -4.440 1.00 0.00 O ATOM 173 CB CYS A 12 -3.853 -4.862 -6.493 1.00 0.00 C ATOM 174 SG CYS A 12 -2.937 -4.219 -5.044 1.00 0.00 S ATOM 0 H CYS A 12 -5.926 -3.608 -4.843 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.955 -5.101 -7.269 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -3.488 -5.866 -6.710 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -3.608 -4.241 -7.355 1.00 0.00 H new ATOM 180 N LYS A 13 -5.147 -7.270 -5.798 1.00 0.00 N ATOM 181 CA LYS A 13 -5.334 -8.511 -5.033 1.00 0.00 C ATOM 182 C LYS A 13 -4.104 -9.318 -4.616 1.00 0.00 C ATOM 183 O LYS A 13 -4.100 -9.873 -3.517 1.00 0.00 O ATOM 184 CB LYS A 13 -6.472 -9.373 -5.581 1.00 0.00 C ATOM 185 CG LYS A 13 -7.154 -10.182 -4.476 1.00 0.00 C ATOM 186 CD LYS A 13 -7.861 -9.365 -3.392 1.00 0.00 C ATOM 187 CE LYS A 13 -6.967 -8.648 -2.378 1.00 0.00 C ATOM 188 NZ LYS A 13 -6.221 -9.546 -1.484 1.00 0.00 N ATOM 0 H LYS A 13 -4.553 -7.382 -6.619 1.00 0.00 H new ATOM 0 HA LYS A 13 -5.634 -8.115 -4.063 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -7.207 -8.735 -6.071 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -6.082 -10.051 -6.340 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -7.884 -10.848 -4.937 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -6.404 -10.813 -3.998 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -8.486 -8.618 -3.882 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -8.529 -10.031 -2.846 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -6.257 -8.020 -2.917 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -7.584 -7.984 -1.773 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -5.848 -9.003 -0.679 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -6.855 -10.292 -1.134 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -5.432 -9.979 -2.006 1.00 0.00 H new ATOM 202 N THR A 14 -3.139 -9.453 -5.521 1.00 0.00 N ATOM 203 CA THR A 14 -1.874 -10.178 -5.335 1.00 0.00 C ATOM 204 C THR A 14 -0.756 -9.221 -4.916 1.00 0.00 C ATOM 205 O THR A 14 -0.893 -8.017 -5.126 1.00 0.00 O ATOM 206 CB THR A 14 -1.376 -10.874 -6.604 1.00 0.00 C ATOM 207 OG1 THR A 14 -0.946 -9.939 -7.597 1.00 0.00 O ATOM 208 CG2 THR A 14 -2.368 -11.906 -7.143 1.00 0.00 C ATOM 0 H THR A 14 -3.216 -9.042 -6.451 1.00 0.00 H new ATOM 0 HA THR A 14 -2.093 -10.923 -4.570 1.00 0.00 H new ATOM 0 HB THR A 14 -0.492 -11.444 -6.318 1.00 0.00 H new ATOM 0 HG1 THR A 14 -1.643 -9.264 -7.735 1.00 0.00 H new ATOM 0 HG21 THR A 14 -1.961 -12.367 -8.043 1.00 0.00 H new ATOM 0 HG22 THR A 14 -2.540 -12.674 -6.389 1.00 0.00 H new ATOM 0 HG23 THR A 14 -3.311 -11.414 -7.382 1.00 0.00 H new ATOM 216 N HIS A 15 0.463 -9.713 -4.714 1.00 0.00 N ATOM 217 CA HIS A 15 1.553 -8.807 -4.324 1.00 0.00 C ATOM 218 C HIS A 15 2.265 -8.331 -5.592 1.00 0.00 C ATOM 219 O HIS A 15 2.967 -7.321 -5.584 1.00 0.00 O ATOM 220 CB HIS A 15 2.496 -9.471 -3.318 1.00 0.00 C ATOM 221 CG HIS A 15 3.731 -10.162 -3.901 1.00 0.00 C ATOM 222 ND1 HIS A 15 4.866 -9.555 -4.238 1.00 0.00 N ATOM 223 CD2 HIS A 15 3.651 -11.285 -4.609 1.00 0.00 C ATOM 224 CE1 HIS A 15 5.431 -10.250 -5.221 1.00 0.00 C ATOM 225 NE2 HIS A 15 4.656 -11.298 -5.481 1.00 0.00 N ATOM 0 H HIS A 15 0.722 -10.695 -4.808 1.00 0.00 H new ATOM 0 HA HIS A 15 1.152 -7.934 -3.809 1.00 0.00 H new ATOM 0 HB2 HIS A 15 2.830 -8.713 -2.610 1.00 0.00 H new ATOM 0 HB3 HIS A 15 1.927 -10.208 -2.751 1.00 0.00 H new ATOM 0 HD2 HIS A 15 2.900 -12.053 -4.496 1.00 0.00 H new ATOM 0 HE1 HIS A 15 6.357 -10.006 -5.720 1.00 0.00 H new ATOM 0 HE2 HIS A 15 4.805 -11.988 -6.217 1.00 0.00 H new ATOM 234 N ASP A 16 2.155 -9.120 -6.656 1.00 0.00 N ATOM 235 CA ASP A 16 2.657 -8.960 -8.028 1.00 0.00 C ATOM 236 C ASP A 16 2.079 -7.685 -8.648 1.00 0.00 C ATOM 237 O ASP A 16 2.748 -6.941 -9.362 1.00 0.00 O ATOM 238 CB ASP A 16 2.275 -10.242 -8.770 1.00 0.00 C ATOM 239 CG ASP A 16 2.748 -11.471 -7.990 1.00 0.00 C ATOM 240 OD1 ASP A 16 2.010 -11.890 -7.072 1.00 0.00 O ATOM 241 OD2 ASP A 16 3.961 -11.764 -8.052 1.00 0.00 O ATOM 0 H ASP A 16 1.648 -10.001 -6.571 1.00 0.00 H new ATOM 0 HA ASP A 16 3.738 -8.833 -8.077 1.00 0.00 H new ATOM 0 HB2 ASP A 16 1.194 -10.283 -8.905 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.721 -10.241 -9.765 1.00 0.00 H new ATOM 247 N ASP A 17 0.871 -7.372 -8.186 1.00 0.00 N ATOM 248 CA ASP A 17 0.046 -6.215 -8.562 1.00 0.00 C ATOM 249 C ASP A 17 0.674 -4.918 -8.047 1.00 0.00 C ATOM 250 O ASP A 17 0.127 -3.832 -8.234 1.00 0.00 O ATOM 251 CB ASP A 17 -1.233 -6.447 -7.755 1.00 0.00 C ATOM 252 CG ASP A 17 -2.469 -6.925 -8.521 1.00 0.00 C ATOM 253 OD1 ASP A 17 -2.906 -6.142 -9.392 1.00 0.00 O ATOM 254 OD2 ASP A 17 -3.101 -7.870 -8.002 1.00 0.00 O ATOM 0 H ASP A 17 0.406 -7.957 -7.491 1.00 0.00 H new ATOM 0 HA ASP A 17 -0.085 -6.127 -9.641 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -1.014 -7.179 -6.978 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -1.488 -5.515 -7.251 1.00 0.00 H new ATOM 260 N CYS A 18 1.668 -5.096 -7.181 1.00 0.00 N ATOM 261 CA CYS A 18 2.487 -4.078 -6.508 1.00 0.00 C ATOM 262 C CYS A 18 3.964 -4.243 -6.873 1.00 0.00 C ATOM 263 O CYS A 18 4.847 -3.725 -6.191 1.00 0.00 O ATOM 264 CB CYS A 18 2.340 -4.279 -4.999 1.00 0.00 C ATOM 265 SG CYS A 18 0.630 -4.412 -4.360 1.00 0.00 S ATOM 0 H CYS A 18 1.950 -6.037 -6.905 1.00 0.00 H new ATOM 0 HA CYS A 18 2.155 -3.087 -6.817 1.00 0.00 H new ATOM 0 HB2 CYS A 18 2.880 -5.184 -4.720 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.830 -3.447 -4.494 1.00 0.00 H new ATOM 271 N SER A 19 4.266 -4.866 -8.010 1.00 0.00 N ATOM 272 CA SER A 19 5.625 -5.116 -8.510 1.00 0.00 C ATOM 273 C SER A 19 6.631 -3.964 -8.568 1.00 0.00 C ATOM 274 O SER A 19 7.806 -4.188 -8.281 1.00 0.00 O ATOM 275 CB SER A 19 5.549 -5.735 -9.907 1.00 0.00 C ATOM 276 OG SER A 19 4.832 -4.868 -10.790 1.00 0.00 O ATOM 0 H SER A 19 3.546 -5.226 -8.636 1.00 0.00 H new ATOM 0 HA SER A 19 6.026 -5.772 -7.737 1.00 0.00 H new ATOM 0 HB2 SER A 19 6.554 -5.908 -10.292 1.00 0.00 H new ATOM 0 HB3 SER A 19 5.055 -6.705 -9.857 1.00 0.00 H new ATOM 0 HG SER A 19 4.790 -5.272 -11.682 1.00 0.00 H new ATOM 282 N GLY A 20 6.141 -2.751 -8.806 1.00 0.00 N ATOM 283 CA GLY A 20 6.984 -1.550 -8.893 1.00 0.00 C ATOM 284 C GLY A 20 7.394 -0.943 -7.550 1.00 0.00 C ATOM 285 O GLY A 20 7.943 0.158 -7.526 1.00 0.00 O ATOM 0 H GLY A 20 5.147 -2.567 -8.945 1.00 0.00 H new ATOM 0 HA2 GLY A 20 7.886 -1.799 -9.452 1.00 0.00 H new ATOM 0 HA3 GLY A 20 6.451 -0.793 -9.468 1.00 0.00 H new ATOM 289 N ALA A 21 6.802 -1.478 -6.486 1.00 0.00 N ATOM 290 CA ALA A 21 7.005 -1.105 -5.078 1.00 0.00 C ATOM 291 C ALA A 21 8.349 -1.507 -4.468 1.00 0.00 C ATOM 292 O ALA A 21 9.020 -2.422 -4.943 1.00 0.00 O ATOM 293 CB ALA A 21 5.948 -1.818 -4.233 1.00 0.00 C ATOM 0 H ALA A 21 6.123 -2.233 -6.584 1.00 0.00 H new ATOM 0 HA ALA A 21 6.950 -0.016 -5.071 1.00 0.00 H new ATOM 0 HB1 ALA A 21 6.082 -1.554 -3.184 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.954 -1.513 -4.560 1.00 0.00 H new ATOM 0 HB3 ALA A 21 6.054 -2.896 -4.352 1.00 0.00 H new ATOM 299 N TRP A 22 8.491 -1.040 -3.230 1.00 0.00 N ATOM 300 CA TRP A 22 9.638 -1.255 -2.336 1.00 0.00 C ATOM 301 C TRP A 22 9.198 -1.478 -0.888 1.00 0.00 C ATOM 302 O TRP A 22 9.606 -2.452 -0.257 1.00 0.00 O ATOM 303 CB TRP A 22 10.713 -0.168 -2.413 1.00 0.00 C ATOM 304 CG TRP A 22 10.200 1.264 -2.252 1.00 0.00 C ATOM 305 CD1 TRP A 22 9.628 1.966 -3.226 1.00 0.00 C ATOM 306 CD2 TRP A 22 10.287 2.090 -1.137 1.00 0.00 C ATOM 307 NE1 TRP A 22 9.335 3.186 -2.785 1.00 0.00 N ATOM 308 CE2 TRP A 22 9.726 3.302 -1.519 1.00 0.00 C ATOM 309 CE3 TRP A 22 10.914 1.982 0.099 1.00 0.00 C ATOM 310 CZ2 TRP A 22 9.784 4.399 -0.668 1.00 0.00 C ATOM 311 CZ3 TRP A 22 11.002 3.089 0.936 1.00 0.00 C ATOM 312 CH2 TRP A 22 10.450 4.304 0.549 1.00 0.00 C ATOM 0 H TRP A 22 7.769 -0.467 -2.793 1.00 0.00 H new ATOM 0 HA TRP A 22 10.107 -2.167 -2.706 1.00 0.00 H new ATOM 0 HB2 TRP A 22 11.458 -0.360 -1.640 1.00 0.00 H new ATOM 0 HB3 TRP A 22 11.222 -0.249 -3.373 1.00 0.00 H new ATOM 0 HD1 TRP A 22 9.431 1.601 -4.223 1.00 0.00 H new ATOM 0 HE1 TRP A 22 8.882 3.918 -3.332 1.00 0.00 H new ATOM 0 HE3 TRP A 22 11.334 1.037 0.410 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 9.311 5.327 -0.952 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 11.501 3.004 1.890 1.00 0.00 H new ATOM 0 HH2 TRP A 22 10.538 5.169 1.189 1.00 0.00 H new ATOM 323 N PHE A 23 8.159 -0.753 -0.481 1.00 0.00 N ATOM 324 CA PHE A 23 7.544 -0.784 0.853 1.00 0.00 C ATOM 325 C PHE A 23 6.213 -1.531 0.750 1.00 0.00 C ATOM 326 O PHE A 23 6.105 -2.660 1.228 1.00 0.00 O ATOM 327 CB PHE A 23 7.320 0.655 1.321 1.00 0.00 C ATOM 328 CG PHE A 23 7.020 0.762 2.818 1.00 0.00 C ATOM 329 CD1 PHE A 23 7.982 0.338 3.728 1.00 0.00 C ATOM 330 CD2 PHE A 23 5.834 1.322 3.279 1.00 0.00 C ATOM 331 CE1 PHE A 23 7.751 0.444 5.094 1.00 0.00 C ATOM 332 CE2 PHE A 23 5.611 1.448 4.646 1.00 0.00 C ATOM 333 CZ PHE A 23 6.562 0.997 5.554 1.00 0.00 C ATOM 0 H PHE A 23 7.695 -0.091 -1.103 1.00 0.00 H new ATOM 0 HA PHE A 23 8.186 -1.293 1.572 1.00 0.00 H new ATOM 0 HB2 PHE A 23 8.206 1.247 1.091 1.00 0.00 H new ATOM 0 HB3 PHE A 23 6.493 1.088 0.759 1.00 0.00 H new ATOM 0 HD1 PHE A 23 8.914 -0.076 3.371 1.00 0.00 H new ATOM 0 HD2 PHE A 23 5.086 1.659 2.576 1.00 0.00 H new ATOM 0 HE1 PHE A 23 8.494 0.097 5.797 1.00 0.00 H new ATOM 0 HE2 PHE A 23 4.696 1.898 5.003 1.00 0.00 H new ATOM 0 HZ PHE A 23 6.377 1.076 6.615 1.00 0.00 H new ATOM 343 N CYS A 24 5.316 -1.006 -0.079 1.00 0.00 N ATOM 344 CA CYS A 24 3.975 -1.546 -0.345 1.00 0.00 C ATOM 345 C CYS A 24 3.943 -2.636 -1.418 1.00 0.00 C ATOM 346 O CYS A 24 2.915 -2.880 -2.050 1.00 0.00 O ATOM 347 CB CYS A 24 3.008 -0.399 -0.651 1.00 0.00 C ATOM 348 SG CYS A 24 2.721 0.751 0.743 1.00 0.00 S ATOM 0 H CYS A 24 5.506 -0.156 -0.610 1.00 0.00 H new ATOM 0 HA CYS A 24 3.648 -2.055 0.562 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.394 0.168 -1.498 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.051 -0.821 -0.959 1.00 0.00 H new ATOM 354 N GLN A 25 4.907 -3.540 -1.275 1.00 0.00 N ATOM 355 CA GLN A 25 5.164 -4.704 -2.135 1.00 0.00 C ATOM 356 C GLN A 25 4.241 -5.912 -1.966 1.00 0.00 C ATOM 357 O GLN A 25 4.501 -7.009 -2.457 1.00 0.00 O ATOM 358 CB GLN A 25 6.606 -5.132 -1.859 1.00 0.00 C ATOM 359 CG GLN A 25 7.612 -4.855 -2.978 1.00 0.00 C ATOM 360 CD GLN A 25 7.430 -5.717 -4.229 1.00 0.00 C ATOM 361 OE1 GLN A 25 7.041 -6.883 -4.205 1.00 0.00 O ATOM 362 NE2 GLN A 25 7.854 -5.153 -5.356 1.00 0.00 N ATOM 0 H GLN A 25 5.576 -3.481 -0.507 1.00 0.00 H new ATOM 0 HA GLN A 25 4.972 -4.380 -3.158 1.00 0.00 H new ATOM 0 HB2 GLN A 25 6.948 -4.626 -0.956 1.00 0.00 H new ATOM 0 HB3 GLN A 25 6.613 -6.201 -1.647 1.00 0.00 H new ATOM 0 HG2 GLN A 25 7.538 -3.805 -3.263 1.00 0.00 H new ATOM 0 HG3 GLN A 25 8.619 -5.010 -2.590 1.00 0.00 H new ATOM 0 HE21 GLN A 25 8.172 -4.184 -5.353 1.00 0.00 H new ATOM 0 HE22 GLN A 25 7.861 -5.689 -6.224 1.00 0.00 H new ATOM 371 N ALA A 26 3.126 -5.675 -1.281 1.00 0.00 N ATOM 372 CA ALA A 26 2.084 -6.671 -0.989 1.00 0.00 C ATOM 373 C ALA A 26 0.684 -6.056 -1.045 1.00 0.00 C ATOM 374 O ALA A 26 0.437 -4.952 -0.562 1.00 0.00 O ATOM 375 CB ALA A 26 2.257 -7.232 0.423 1.00 0.00 C ATOM 0 H ALA A 26 2.910 -4.755 -0.898 1.00 0.00 H new ATOM 0 HA ALA A 26 2.186 -7.451 -1.743 1.00 0.00 H new ATOM 0 HB1 ALA A 26 1.477 -7.967 0.621 1.00 0.00 H new ATOM 0 HB2 ALA A 26 3.234 -7.708 0.508 1.00 0.00 H new ATOM 0 HB3 ALA A 26 2.184 -6.421 1.148 1.00 0.00 H new ATOM 381 N CYS A 27 -0.243 -6.801 -1.640 1.00 0.00 N ATOM 382 CA CYS A 27 -1.628 -6.315 -1.727 1.00 0.00 C ATOM 383 C CYS A 27 -2.363 -7.118 -0.651 1.00 0.00 C ATOM 384 O CYS A 27 -2.870 -8.215 -0.879 1.00 0.00 O ATOM 385 CB CYS A 27 -2.198 -6.453 -3.140 1.00 0.00 C ATOM 386 SG CYS A 27 -3.556 -5.255 -3.400 1.00 0.00 S ATOM 0 H CYS A 27 -0.076 -7.716 -2.059 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.729 -5.245 -1.544 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.411 -6.285 -3.875 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.565 -7.468 -3.293 1.00 0.00 H new ATOM 392 N TRP A 28 -2.764 -6.324 0.337 1.00 0.00 N ATOM 393 CA TRP A 28 -3.462 -6.821 1.532 1.00 0.00 C ATOM 394 C TRP A 28 -4.875 -7.363 1.302 1.00 0.00 C ATOM 395 O TRP A 28 -5.566 -7.115 0.316 1.00 0.00 O ATOM 396 CB TRP A 28 -3.477 -5.732 2.607 1.00 0.00 C ATOM 397 CG TRP A 28 -2.074 -5.410 3.122 1.00 0.00 C ATOM 398 CD1 TRP A 28 -1.029 -5.075 2.369 1.00 0.00 C ATOM 399 CD2 TRP A 28 -1.594 -5.647 4.404 1.00 0.00 C ATOM 400 NE1 TRP A 28 0.085 -5.141 3.092 1.00 0.00 N ATOM 401 CE2 TRP A 28 -0.218 -5.457 4.348 1.00 0.00 C ATOM 402 CE3 TRP A 28 -2.191 -5.944 5.624 1.00 0.00 C ATOM 403 CZ2 TRP A 28 0.566 -5.543 5.492 1.00 0.00 C ATOM 404 CZ3 TRP A 28 -1.412 -6.024 6.772 1.00 0.00 C ATOM 405 CH2 TRP A 28 -0.038 -5.824 6.713 1.00 0.00 C ATOM 0 H TRP A 28 -2.617 -5.315 0.338 1.00 0.00 H new ATOM 0 HA TRP A 28 -2.890 -7.690 1.857 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -3.929 -4.828 2.200 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -4.103 -6.054 3.439 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -1.078 -4.792 1.328 1.00 0.00 H new ATOM 0 HE1 TRP A 28 1.027 -4.975 2.738 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -3.256 -6.112 5.679 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 1.634 -5.393 5.434 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -1.879 -6.244 7.720 1.00 0.00 H new ATOM 0 HH2 TRP A 28 0.558 -5.886 7.611 1.00 0.00 H new ATOM 416 N ASN A 29 -5.091 -8.375 2.138 1.00 0.00 N ATOM 417 CA ASN A 29 -6.326 -9.168 2.225 1.00 0.00 C ATOM 418 C ASN A 29 -7.576 -8.304 2.405 1.00 0.00 C ATOM 419 O ASN A 29 -8.228 -7.982 1.413 1.00 0.00 O ATOM 420 CB ASN A 29 -6.199 -10.311 3.234 1.00 0.00 C ATOM 421 CG ASN A 29 -5.649 -9.950 4.615 1.00 0.00 C ATOM 422 OD1 ASN A 29 -5.452 -8.789 4.972 1.00 0.00 O ATOM 423 ND2 ASN A 29 -5.335 -10.961 5.421 1.00 0.00 N ATOM 0 H ASN A 29 -4.383 -8.683 2.805 1.00 0.00 H new ATOM 0 HA ASN A 29 -6.469 -9.649 1.257 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -7.184 -10.759 3.366 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -5.556 -11.077 2.801 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -4.930 -10.775 6.338 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -5.500 -11.922 5.122 1.00 0.00 H new ATOM 430 N SER A 30 -7.731 -7.751 3.604 1.00 0.00 N ATOM 431 CA SER A 30 -8.845 -6.885 4.013 1.00 0.00 C ATOM 432 C SER A 30 -8.847 -5.519 3.322 1.00 0.00 C ATOM 433 O SER A 30 -9.908 -5.022 2.951 1.00 0.00 O ATOM 434 CB SER A 30 -8.776 -6.648 5.524 1.00 0.00 C ATOM 435 OG SER A 30 -7.520 -6.036 5.830 1.00 0.00 O ATOM 0 H SER A 30 -7.056 -7.897 4.355 1.00 0.00 H new ATOM 0 HA SER A 30 -9.757 -7.405 3.721 1.00 0.00 H new ATOM 0 HB2 SER A 30 -9.598 -6.008 5.845 1.00 0.00 H new ATOM 0 HB3 SER A 30 -8.879 -7.591 6.061 1.00 0.00 H new ATOM 0 HG SER A 30 -7.461 -5.876 6.795 1.00 0.00 H new ATOM 441 N ALA A 31 -7.656 -5.004 3.027 1.00 0.00 N ATOM 442 CA ALA A 31 -7.501 -3.698 2.370 1.00 0.00 C ATOM 443 C ALA A 31 -7.666 -3.703 0.849 1.00 0.00 C ATOM 444 O ALA A 31 -8.491 -2.935 0.357 1.00 0.00 O ATOM 445 CB ALA A 31 -6.145 -3.097 2.747 1.00 0.00 C ATOM 0 H ALA A 31 -6.773 -5.472 3.233 1.00 0.00 H new ATOM 0 HA ALA A 31 -8.325 -3.087 2.739 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -6.028 -2.129 2.261 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -6.092 -2.969 3.828 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -5.348 -3.765 2.421 1.00 0.00 H new ATOM 451 N ARG A 32 -7.147 -4.733 0.185 1.00 0.00 N ATOM 452 CA ARG A 32 -7.193 -4.921 -1.272 1.00 0.00 C ATOM 453 C ARG A 32 -6.448 -3.814 -2.022 1.00 0.00 C ATOM 454 O ARG A 32 -6.711 -3.484 -3.176 1.00 0.00 O ATOM 455 CB ARG A 32 -8.633 -5.068 -1.767 1.00 0.00 C ATOM 456 CG ARG A 32 -9.338 -6.273 -1.140 1.00 0.00 C ATOM 457 CD ARG A 32 -10.806 -5.981 -0.823 1.00 0.00 C ATOM 458 NE ARG A 32 -10.896 -5.036 0.299 1.00 0.00 N ATOM 459 CZ ARG A 32 -11.502 -3.840 0.316 1.00 0.00 C ATOM 460 NH1 ARG A 32 -12.015 -3.291 -0.793 1.00 0.00 N ATOM 461 NH2 ARG A 32 -11.521 -3.131 1.453 1.00 0.00 N ATOM 0 H ARG A 32 -6.662 -5.493 0.662 1.00 0.00 H new ATOM 0 HA ARG A 32 -6.671 -5.852 -1.491 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -9.190 -4.161 -1.534 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -8.634 -5.172 -2.852 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -9.277 -7.123 -1.820 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -8.820 -6.559 -0.225 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -11.301 -5.565 -1.701 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -11.324 -6.907 -0.573 1.00 0.00 H new ATOM 0 HE ARG A 32 -10.444 -5.324 1.167 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -11.951 -3.785 -1.683 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -12.470 -2.379 -0.747 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -11.078 -3.502 2.293 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -11.979 -2.220 1.478 1.00 0.00 H new ATOM 475 N THR A 33 -5.437 -3.299 -1.327 1.00 0.00 N ATOM 476 CA THR A 33 -4.547 -2.223 -1.785 1.00 0.00 C ATOM 477 C THR A 33 -3.114 -2.516 -1.335 1.00 0.00 C ATOM 478 O THR A 33 -2.881 -3.391 -0.505 1.00 0.00 O ATOM 479 CB THR A 33 -4.973 -0.876 -1.197 1.00 0.00 C ATOM 480 OG1 THR A 33 -5.026 -0.996 0.227 1.00 0.00 O ATOM 481 CG2 THR A 33 -6.306 -0.365 -1.748 1.00 0.00 C ATOM 0 H THR A 33 -5.202 -3.630 -0.391 1.00 0.00 H new ATOM 0 HA THR A 33 -4.605 -2.175 -2.872 1.00 0.00 H new ATOM 0 HB THR A 33 -4.231 -0.134 -1.493 1.00 0.00 H new ATOM 0 HG1 THR A 33 -4.759 -0.147 0.637 1.00 0.00 H new ATOM 0 HG21 THR A 33 -6.546 0.594 -1.288 1.00 0.00 H new ATOM 0 HG22 THR A 33 -6.229 -0.240 -2.828 1.00 0.00 H new ATOM 0 HG23 THR A 33 -7.093 -1.084 -1.521 1.00 0.00 H new ATOM 489 N CYS A 34 -2.211 -2.038 -2.186 1.00 0.00 N ATOM 490 CA CYS A 34 -0.756 -2.159 -2.011 1.00 0.00 C ATOM 491 C CYS A 34 -0.167 -1.509 -0.758 1.00 0.00 C ATOM 492 O CYS A 34 -0.162 -0.287 -0.619 1.00 0.00 O ATOM 493 CB CYS A 34 0.005 -1.628 -3.228 1.00 0.00 C ATOM 494 SG CYS A 34 -0.191 -2.591 -4.773 1.00 0.00 S ATOM 0 H CYS A 34 -2.471 -1.543 -3.039 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.621 -3.234 -1.891 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.318 -0.604 -3.417 1.00 0.00 H new ATOM 0 HB3 CYS A 34 1.066 -1.587 -2.980 1.00 0.00 H new ATOM 500 N GLY A 35 -0.182 -2.367 0.256 1.00 0.00 N ATOM 501 CA GLY A 35 0.313 -2.134 1.621 1.00 0.00 C ATOM 502 C GLY A 35 1.735 -2.688 1.734 1.00 0.00 C ATOM 503 O GLY A 35 2.134 -3.445 0.852 1.00 0.00 O ATOM 0 H GLY A 35 -0.564 -3.307 0.146 1.00 0.00 H new ATOM 0 HA2 GLY A 35 0.305 -1.068 1.848 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -0.340 -2.620 2.347 1.00 0.00 H new ATOM 507 N PRO A 36 2.386 -2.607 2.891 1.00 0.00 N ATOM 508 CA PRO A 36 3.754 -3.127 3.044 1.00 0.00 C ATOM 509 C PRO A 36 3.843 -4.623 2.738 1.00 0.00 C ATOM 510 O PRO A 36 2.884 -5.353 2.987 1.00 0.00 O ATOM 511 CB PRO A 36 4.154 -2.763 4.475 1.00 0.00 C ATOM 512 CG PRO A 36 2.824 -2.759 5.231 1.00 0.00 C ATOM 513 CD PRO A 36 1.808 -2.265 4.198 1.00 0.00 C ATOM 0 HA PRO A 36 4.447 -2.688 2.327 1.00 0.00 H new ATOM 0 HB2 PRO A 36 4.851 -3.489 4.893 1.00 0.00 H new ATOM 0 HB3 PRO A 36 4.643 -1.790 4.519 1.00 0.00 H new ATOM 0 HG2 PRO A 36 2.570 -3.754 5.596 1.00 0.00 H new ATOM 0 HG3 PRO A 36 2.861 -2.101 6.099 1.00 0.00 H new ATOM 0 HD2 PRO A 36 0.840 -2.746 4.338 1.00 0.00 H new ATOM 0 HD3 PRO A 36 1.647 -1.191 4.288 1.00 0.00 H new ATOM 521 N TYR A 37 5.059 -5.107 2.502 1.00 0.00 N ATOM 522 CA TYR A 37 5.284 -6.523 2.179 1.00 0.00 C ATOM 523 C TYR A 37 5.025 -7.534 3.297 1.00 0.00 C ATOM 524 O TYR A 37 4.755 -8.704 3.029 1.00 0.00 O ATOM 525 CB TYR A 37 6.720 -6.697 1.679 1.00 0.00 C ATOM 526 CG TYR A 37 6.932 -7.758 0.597 1.00 0.00 C ATOM 527 CD1 TYR A 37 5.967 -8.686 0.222 1.00 0.00 C ATOM 528 CD2 TYR A 37 8.116 -7.681 -0.127 1.00 0.00 C ATOM 529 CE1 TYR A 37 6.180 -9.523 -0.867 1.00 0.00 C ATOM 530 CE2 TYR A 37 8.306 -8.458 -1.263 1.00 0.00 C ATOM 531 CZ TYR A 37 7.332 -9.377 -1.631 1.00 0.00 C ATOM 532 OH TYR A 37 7.428 -10.051 -2.809 1.00 0.00 O ATOM 0 H TYR A 37 5.908 -4.543 2.527 1.00 0.00 H new ATOM 0 HA TYR A 37 4.536 -6.752 1.421 1.00 0.00 H new ATOM 0 HB2 TYR A 37 7.067 -5.739 1.293 1.00 0.00 H new ATOM 0 HB3 TYR A 37 7.352 -6.945 2.531 1.00 0.00 H new ATOM 0 HD1 TYR A 37 5.046 -8.757 0.781 1.00 0.00 H new ATOM 0 HD2 TYR A 37 8.897 -7.009 0.197 1.00 0.00 H new ATOM 0 HE1 TYR A 37 5.454 -10.283 -1.118 1.00 0.00 H new ATOM 0 HE2 TYR A 37 9.203 -8.348 -1.854 1.00 0.00 H new ATOM 0 HH TYR A 37 8.289 -9.849 -3.232 1.00 0.00 H new