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= -0.0305 K(o=-0.0084,f=-1.4) USER MOD Set 1.2: A 33 THR OG1 : rot 157:sc= 0.0221 USER MOD Set 2.1: A 15 HIS : +bothHN:sc= 0.329 K(o=3.6,f=-9.1!) USER MOD Set 2.2: A 25 GLN : amide:sc= 1.8 K(o=3.6,f=1.5) USER MOD Set 2.3: A 37 TYR OH : rot 117:sc= 1.48 USER MOD Single : A 10 LYS NZ :NH3+ -179:sc= -0.558 (180deg=-0.588) USER MOD Single : A 13 LYS NZ :NH3+ 174:sc= 0.24 (180deg=0.23) USER MOD Single : A 14 THR OG1 : rot 180:sc= -0.145 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0.375 K(o=0.37,f=-3.7!) USER MOD Single : A 30 SER OG : rot 180:sc= 0.002 USER MOD ----------------------------------------------------------------- ATOM 75 N PRO A 6 5.504 4.617 -4.952 1.00 0.00 N ATOM 76 CA PRO A 6 4.552 4.879 -6.042 1.00 0.00 C ATOM 77 C PRO A 6 3.490 3.795 -6.236 1.00 0.00 C ATOM 78 O PRO A 6 2.912 3.683 -7.316 1.00 0.00 O ATOM 79 CB PRO A 6 5.476 4.973 -7.258 1.00 0.00 C ATOM 80 CG PRO A 6 6.510 3.879 -6.987 1.00 0.00 C ATOM 81 CD PRO A 6 6.701 3.941 -5.470 1.00 0.00 C ATOM 0 HA PRO A 6 3.952 5.768 -5.848 1.00 0.00 H new ATOM 0 HB2 PRO A 6 4.937 4.798 -8.189 1.00 0.00 H new ATOM 0 HB3 PRO A 6 5.940 5.956 -7.338 1.00 0.00 H new ATOM 0 HG2 PRO A 6 6.153 2.900 -7.308 1.00 0.00 H new ATOM 0 HG3 PRO A 6 7.443 4.068 -7.518 1.00 0.00 H new ATOM 0 HD2 PRO A 6 6.802 2.942 -5.046 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.606 4.491 -5.210 1.00 0.00 H new ATOM 89 N ILE A 7 3.117 3.116 -5.155 1.00 0.00 N ATOM 90 CA ILE A 7 2.121 2.035 -5.167 1.00 0.00 C ATOM 91 C ILE A 7 1.223 1.966 -3.930 1.00 0.00 C ATOM 92 O ILE A 7 0.189 1.301 -3.975 1.00 0.00 O ATOM 93 CB ILE A 7 2.961 0.786 -5.445 1.00 0.00 C ATOM 94 CG1 ILE A 7 2.371 -0.167 -6.486 1.00 0.00 C ATOM 95 CG2 ILE A 7 3.265 -0.044 -4.196 1.00 0.00 C ATOM 96 CD1 ILE A 7 2.178 0.454 -7.871 1.00 0.00 C ATOM 0 H ILE A 7 3.501 3.300 -4.228 1.00 0.00 H new ATOM 0 HA ILE A 7 1.355 2.186 -5.928 1.00 0.00 H new ATOM 0 HB ILE A 7 3.878 1.222 -5.841 1.00 0.00 H new ATOM 0 HG12 ILE A 7 3.024 -1.035 -6.578 1.00 0.00 H new ATOM 0 HG13 ILE A 7 1.408 -0.529 -6.126 1.00 0.00 H new ATOM 0 HG21 ILE A 7 3.864 -0.912 -4.473 1.00 0.00 H new ATOM 0 HG22 ILE A 7 3.818 0.565 -3.480 1.00 0.00 H new ATOM 0 HG23 ILE A 7 2.331 -0.377 -3.744 1.00 0.00 H new ATOM 0 HD11 ILE A 7 1.756 -0.289 -8.547 1.00 0.00 H new ATOM 0 HD12 ILE A 7 1.500 1.304 -7.797 1.00 0.00 H new ATOM 0 HD13 ILE A 7 3.141 0.790 -8.256 1.00 0.00 H new ATOM 108 N CYS A 8 1.613 2.563 -2.808 1.00 0.00 N ATOM 109 CA CYS A 8 0.828 2.555 -1.565 1.00 0.00 C ATOM 110 C CYS A 8 -0.601 3.056 -1.781 1.00 0.00 C ATOM 111 O CYS A 8 -0.887 4.229 -2.015 1.00 0.00 O ATOM 112 CB CYS A 8 1.542 3.333 -0.458 1.00 0.00 C ATOM 113 SG CYS A 8 3.080 2.537 0.137 1.00 0.00 S ATOM 0 H CYS A 8 2.492 3.074 -2.729 1.00 0.00 H new ATOM 0 HA CYS A 8 0.746 1.518 -1.241 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.780 4.331 -0.825 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.860 3.457 0.383 1.00 0.00 H new ATOM 119 N ASN A 9 -1.465 2.080 -1.513 1.00 0.00 N ATOM 120 CA ASN A 9 -2.932 2.078 -1.597 1.00 0.00 C ATOM 121 C ASN A 9 -3.496 1.839 -2.999 1.00 0.00 C ATOM 122 O ASN A 9 -4.706 1.921 -3.205 1.00 0.00 O ATOM 123 CB ASN A 9 -3.619 3.294 -0.973 1.00 0.00 C ATOM 124 CG ASN A 9 -3.966 3.048 0.497 1.00 0.00 C ATOM 125 OD1 ASN A 9 -4.504 2.012 0.887 1.00 0.00 O ATOM 126 ND2 ASN A 9 -3.700 4.044 1.337 1.00 0.00 N ATOM 0 H ASN A 9 -1.123 1.172 -1.198 1.00 0.00 H new ATOM 0 HA ASN A 9 -3.177 1.210 -0.985 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -2.966 4.163 -1.053 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -4.528 3.525 -1.529 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -3.942 3.957 2.324 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -3.254 4.895 0.994 1.00 0.00 H new ATOM 133 N LYS A 10 -2.640 1.377 -3.907 1.00 0.00 N ATOM 134 CA LYS A 10 -3.028 1.077 -5.292 1.00 0.00 C ATOM 135 C LYS A 10 -4.003 -0.095 -5.163 1.00 0.00 C ATOM 136 O LYS A 10 -3.667 -1.103 -4.544 1.00 0.00 O ATOM 137 CB LYS A 10 -1.778 0.854 -6.145 1.00 0.00 C ATOM 138 CG LYS A 10 -1.960 0.287 -7.555 1.00 0.00 C ATOM 139 CD LYS A 10 -2.146 -1.232 -7.524 1.00 0.00 C ATOM 140 CE LYS A 10 -2.224 -1.846 -8.923 1.00 0.00 C ATOM 141 NZ LYS A 10 -2.573 -3.268 -8.790 1.00 0.00 N ATOM 0 H LYS A 10 -1.656 1.198 -3.708 1.00 0.00 H new ATOM 0 HA LYS A 10 -3.533 1.882 -5.826 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -1.260 1.809 -6.234 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -1.116 0.182 -5.598 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -2.825 0.752 -8.027 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -1.092 0.537 -8.165 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -1.318 -1.684 -6.979 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -3.057 -1.471 -6.975 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -2.971 -1.327 -9.523 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -1.270 -1.737 -9.438 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -2.613 -3.705 -9.733 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -1.852 -3.750 -8.215 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -3.500 -3.356 -8.328 1.00 0.00 H new ATOM 155 N PRO A 11 -5.168 0.031 -5.794 1.00 0.00 N ATOM 156 CA PRO A 11 -6.184 -1.029 -5.728 1.00 0.00 C ATOM 157 C PRO A 11 -5.755 -2.169 -6.654 1.00 0.00 C ATOM 158 O PRO A 11 -5.336 -1.987 -7.795 1.00 0.00 O ATOM 159 CB PRO A 11 -7.473 -0.369 -6.223 1.00 0.00 C ATOM 160 CG PRO A 11 -7.291 1.091 -5.805 1.00 0.00 C ATOM 161 CD PRO A 11 -5.799 1.336 -6.037 1.00 0.00 C ATOM 0 HA PRO A 11 -6.317 -1.447 -4.730 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -7.589 -0.469 -7.302 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -8.356 -0.813 -5.765 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -7.907 1.761 -6.404 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -7.568 1.249 -4.763 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -5.608 1.686 -7.051 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -5.412 2.096 -5.359 1.00 0.00 H new ATOM 169 N CYS A 12 -5.386 -3.185 -5.878 1.00 0.00 N ATOM 170 CA CYS A 12 -4.876 -4.491 -6.316 1.00 0.00 C ATOM 171 C CYS A 12 -5.566 -5.674 -5.633 1.00 0.00 C ATOM 172 O CYS A 12 -6.442 -5.528 -4.782 1.00 0.00 O ATOM 173 CB CYS A 12 -3.408 -4.512 -5.884 1.00 0.00 C ATOM 174 SG CYS A 12 -3.165 -4.239 -4.091 1.00 0.00 S ATOM 0 H CYS A 12 -5.437 -3.119 -4.861 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.044 -4.598 -7.388 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.971 -5.472 -6.159 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -2.865 -3.745 -6.436 1.00 0.00 H new ATOM 180 N LYS A 13 -5.066 -6.846 -6.016 1.00 0.00 N ATOM 181 CA LYS A 13 -5.499 -8.157 -5.512 1.00 0.00 C ATOM 182 C LYS A 13 -4.419 -9.096 -4.971 1.00 0.00 C ATOM 183 O LYS A 13 -4.601 -9.633 -3.880 1.00 0.00 O ATOM 184 CB LYS A 13 -6.653 -8.871 -6.220 1.00 0.00 C ATOM 185 CG LYS A 13 -7.940 -8.713 -5.408 1.00 0.00 C ATOM 186 CD LYS A 13 -7.918 -9.265 -3.982 1.00 0.00 C ATOM 187 CE LYS A 13 -7.283 -8.316 -2.963 1.00 0.00 C ATOM 188 NZ LYS A 13 -7.050 -8.905 -1.636 1.00 0.00 N ATOM 0 H LYS A 13 -4.322 -6.917 -6.710 1.00 0.00 H new ATOM 0 HA LYS A 13 -5.989 -7.783 -4.613 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -6.790 -8.457 -7.219 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -6.418 -9.928 -6.343 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -8.185 -7.652 -5.360 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -8.749 -9.202 -5.951 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -8.939 -9.486 -3.672 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -7.372 -10.208 -3.976 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -6.332 -7.962 -3.360 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -7.926 -7.443 -2.850 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -6.528 -8.229 -1.043 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -7.963 -9.125 -1.189 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -6.495 -9.779 -1.737 1.00 0.00 H new ATOM 202 N THR A 14 -3.234 -9.059 -5.573 1.00 0.00 N ATOM 203 CA THR A 14 -2.101 -9.898 -5.155 1.00 0.00 C ATOM 204 C THR A 14 -0.867 -9.040 -4.875 1.00 0.00 C ATOM 205 O THR A 14 -0.808 -7.900 -5.334 1.00 0.00 O ATOM 206 CB THR A 14 -1.770 -10.987 -6.178 1.00 0.00 C ATOM 207 OG1 THR A 14 -1.541 -10.388 -7.456 1.00 0.00 O ATOM 208 CG2 THR A 14 -2.828 -12.092 -6.226 1.00 0.00 C ATOM 0 H THR A 14 -3.026 -8.449 -6.364 1.00 0.00 H new ATOM 0 HA THR A 14 -2.403 -10.400 -4.236 1.00 0.00 H new ATOM 0 HB THR A 14 -0.854 -11.488 -5.863 1.00 0.00 H new ATOM 0 HG1 THR A 14 -1.327 -11.085 -8.111 1.00 0.00 H new ATOM 0 HG21 THR A 14 -2.542 -12.837 -6.968 1.00 0.00 H new ATOM 0 HG22 THR A 14 -2.904 -12.565 -5.247 1.00 0.00 H new ATOM 0 HG23 THR A 14 -3.792 -11.661 -6.497 1.00 0.00 H new ATOM 216 N HIS A 15 0.254 -9.666 -4.527 1.00 0.00 N ATOM 217 CA HIS A 15 1.472 -8.900 -4.225 1.00 0.00 C ATOM 218 C HIS A 15 2.273 -8.641 -5.504 1.00 0.00 C ATOM 219 O HIS A 15 3.008 -7.663 -5.630 1.00 0.00 O ATOM 220 CB HIS A 15 2.280 -9.665 -3.175 1.00 0.00 C ATOM 221 CG HIS A 15 3.076 -10.866 -3.689 1.00 0.00 C ATOM 222 ND1 HIS A 15 4.353 -10.834 -4.060 1.00 0.00 N ATOM 223 CD2 HIS A 15 2.577 -12.002 -4.170 1.00 0.00 C ATOM 224 CE1 HIS A 15 4.635 -11.910 -4.788 1.00 0.00 C ATOM 225 NE2 HIS A 15 3.505 -12.601 -4.913 1.00 0.00 N ATOM 0 H HIS A 15 0.351 -10.678 -4.447 1.00 0.00 H new ATOM 0 HA HIS A 15 1.216 -7.922 -3.818 1.00 0.00 H new ATOM 0 HB2 HIS A 15 2.973 -8.970 -2.701 1.00 0.00 H new ATOM 0 HB3 HIS A 15 1.596 -10.012 -2.400 1.00 0.00 H new ATOM 0 HD1 HIS A 15 5.015 -10.096 -3.822 1.00 0.00 H new ATOM 0 HD2 HIS A 15 1.581 -12.377 -3.987 1.00 0.00 H new ATOM 0 HE1 HIS A 15 5.598 -12.173 -5.200 1.00 0.00 H new ATOM 0 HE2 HIS A 15 3.373 -13.440 -5.478 1.00 0.00 H new ATOM 234 N ASP A 16 2.061 -9.521 -6.478 1.00 0.00 N ATOM 235 CA ASP A 16 2.631 -9.568 -7.833 1.00 0.00 C ATOM 236 C ASP A 16 2.166 -8.288 -8.531 1.00 0.00 C ATOM 237 O ASP A 16 2.978 -7.545 -9.079 1.00 0.00 O ATOM 238 CB ASP A 16 2.048 -10.804 -8.522 1.00 0.00 C ATOM 239 CG ASP A 16 1.976 -12.034 -7.614 1.00 0.00 C ATOM 240 OD1 ASP A 16 2.974 -12.785 -7.551 1.00 0.00 O ATOM 241 OD2 ASP A 16 1.049 -12.083 -6.777 1.00 0.00 O ATOM 0 H ASP A 16 1.421 -10.301 -6.329 1.00 0.00 H new ATOM 0 HA ASP A 16 3.719 -9.630 -7.848 1.00 0.00 H new ATOM 0 HB2 ASP A 16 1.047 -10.570 -8.883 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.654 -11.043 -9.396 1.00 0.00 H new ATOM 247 N ASP A 17 0.922 -7.920 -8.236 1.00 0.00 N ATOM 248 CA ASP A 17 0.175 -6.747 -8.714 1.00 0.00 C ATOM 249 C ASP A 17 0.692 -5.425 -8.143 1.00 0.00 C ATOM 250 O ASP A 17 0.057 -4.381 -8.279 1.00 0.00 O ATOM 251 CB ASP A 17 -1.259 -7.089 -8.303 1.00 0.00 C ATOM 252 CG ASP A 17 -2.402 -6.358 -9.010 1.00 0.00 C ATOM 253 OD1 ASP A 17 -3.460 -6.242 -8.354 1.00 0.00 O ATOM 254 OD2 ASP A 17 -2.200 -5.863 -10.139 1.00 0.00 O ATOM 0 H ASP A 17 0.356 -8.481 -7.600 1.00 0.00 H new ATOM 0 HA ASP A 17 0.276 -6.573 -9.785 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -1.403 -8.159 -8.453 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -1.354 -6.902 -7.233 1.00 0.00 H new ATOM 260 N CYS A 18 1.717 -5.517 -7.301 1.00 0.00 N ATOM 261 CA CYS A 18 2.392 -4.395 -6.633 1.00 0.00 C ATOM 262 C CYS A 18 3.840 -4.223 -7.097 1.00 0.00 C ATOM 263 O CYS A 18 4.386 -3.125 -7.000 1.00 0.00 O ATOM 264 CB CYS A 18 2.329 -4.537 -5.111 1.00 0.00 C ATOM 265 SG CYS A 18 0.653 -4.596 -4.379 1.00 0.00 S ATOM 0 H CYS A 18 2.124 -6.418 -7.050 1.00 0.00 H new ATOM 0 HA CYS A 18 1.851 -3.493 -6.921 1.00 0.00 H new ATOM 0 HB2 CYS A 18 2.859 -5.446 -4.829 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.869 -3.702 -4.665 1.00 0.00 H new ATOM 271 N SER A 19 4.425 -5.283 -7.647 1.00 0.00 N ATOM 272 CA SER A 19 5.783 -5.481 -8.173 1.00 0.00 C ATOM 273 C SER A 19 6.890 -4.436 -8.317 1.00 0.00 C ATOM 274 O SER A 19 8.046 -4.760 -8.048 1.00 0.00 O ATOM 275 CB SER A 19 5.679 -6.171 -9.536 1.00 0.00 C ATOM 276 OG SER A 19 4.980 -5.339 -10.466 1.00 0.00 O ATOM 0 H SER A 19 3.887 -6.144 -7.750 1.00 0.00 H new ATOM 0 HA SER A 19 6.160 -5.998 -7.291 1.00 0.00 H new ATOM 0 HB2 SER A 19 6.677 -6.392 -9.915 1.00 0.00 H new ATOM 0 HB3 SER A 19 5.160 -7.124 -9.429 1.00 0.00 H new ATOM 0 HG SER A 19 4.923 -5.793 -11.333 1.00 0.00 H new ATOM 282 N GLY A 20 6.544 -3.221 -8.736 1.00 0.00 N ATOM 283 CA GLY A 20 7.490 -2.111 -8.919 1.00 0.00 C ATOM 284 C GLY A 20 7.830 -1.392 -7.612 1.00 0.00 C ATOM 285 O GLY A 20 8.775 -0.610 -7.530 1.00 0.00 O ATOM 0 H GLY A 20 5.582 -2.971 -8.963 1.00 0.00 H new ATOM 0 HA2 GLY A 20 8.408 -2.493 -9.366 1.00 0.00 H new ATOM 0 HA3 GLY A 20 7.068 -1.393 -9.622 1.00 0.00 H new ATOM 289 N ALA A 21 7.047 -1.727 -6.591 1.00 0.00 N ATOM 290 CA ALA A 21 7.121 -1.212 -5.215 1.00 0.00 C ATOM 291 C ALA A 21 8.404 -1.623 -4.490 1.00 0.00 C ATOM 292 O ALA A 21 9.084 -2.588 -4.833 1.00 0.00 O ATOM 293 CB ALA A 21 5.986 -1.897 -4.453 1.00 0.00 C ATOM 0 H ALA A 21 6.295 -2.407 -6.702 1.00 0.00 H new ATOM 0 HA ALA A 21 7.074 -0.124 -5.253 1.00 0.00 H new ATOM 0 HB1 ALA A 21 5.985 -1.556 -3.418 1.00 0.00 H new ATOM 0 HB2 ALA A 21 5.033 -1.647 -4.918 1.00 0.00 H new ATOM 0 HB3 ALA A 21 6.130 -2.977 -4.479 1.00 0.00 H new ATOM 299 N TRP A 22 8.626 -0.891 -3.402 1.00 0.00 N ATOM 300 CA TRP A 22 9.772 -1.088 -2.503 1.00 0.00 C ATOM 301 C TRP A 22 9.281 -1.183 -1.057 1.00 0.00 C ATOM 302 O TRP A 22 9.814 -1.957 -0.262 1.00 0.00 O ATOM 303 CB TRP A 22 10.888 -0.060 -2.699 1.00 0.00 C ATOM 304 CG TRP A 22 10.424 1.391 -2.549 1.00 0.00 C ATOM 305 CD1 TRP A 22 9.800 2.114 -3.475 1.00 0.00 C ATOM 306 CD2 TRP A 22 10.393 2.110 -1.360 1.00 0.00 C ATOM 307 NE1 TRP A 22 9.335 3.231 -2.923 1.00 0.00 N ATOM 308 CE2 TRP A 22 9.662 3.260 -1.635 1.00 0.00 C ATOM 309 CE3 TRP A 22 10.954 1.909 -0.105 1.00 0.00 C ATOM 310 CZ2 TRP A 22 9.462 4.196 -0.626 1.00 0.00 C ATOM 311 CZ3 TRP A 22 10.790 2.872 0.885 1.00 0.00 C ATOM 312 CH2 TRP A 22 10.034 4.009 0.626 1.00 0.00 C ATOM 0 H TRP A 22 8.010 -0.132 -3.111 1.00 0.00 H new ATOM 0 HA TRP A 22 10.244 -2.035 -2.764 1.00 0.00 H new ATOM 0 HB2 TRP A 22 11.680 -0.255 -1.976 1.00 0.00 H new ATOM 0 HB3 TRP A 22 11.321 -0.193 -3.690 1.00 0.00 H new ATOM 0 HD1 TRP A 22 9.688 1.837 -4.513 1.00 0.00 H new ATOM 0 HE1 TRP A 22 8.808 3.954 -3.413 1.00 0.00 H new ATOM 0 HE3 TRP A 22 11.515 1.009 0.101 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 8.860 5.072 -0.817 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 11.249 2.736 1.853 1.00 0.00 H new ATOM 0 HH2 TRP A 22 9.891 4.749 1.400 1.00 0.00 H new ATOM 323 N PHE A 23 8.176 -0.504 -0.767 1.00 0.00 N ATOM 324 CA PHE A 23 7.537 -0.485 0.557 1.00 0.00 C ATOM 325 C PHE A 23 6.232 -1.280 0.472 1.00 0.00 C ATOM 326 O PHE A 23 6.123 -2.352 1.065 1.00 0.00 O ATOM 327 CB PHE A 23 7.259 0.951 1.006 1.00 0.00 C ATOM 328 CG PHE A 23 6.816 0.991 2.470 1.00 0.00 C ATOM 329 CD1 PHE A 23 7.779 1.089 3.467 1.00 0.00 C ATOM 330 CD2 PHE A 23 5.468 1.089 2.796 1.00 0.00 C ATOM 331 CE1 PHE A 23 7.398 1.316 4.785 1.00 0.00 C ATOM 332 CE2 PHE A 23 5.086 1.334 4.110 1.00 0.00 C ATOM 333 CZ PHE A 23 6.051 1.452 5.104 1.00 0.00 C ATOM 0 H PHE A 23 7.684 0.063 -1.457 1.00 0.00 H new ATOM 0 HA PHE A 23 8.203 -0.936 1.293 1.00 0.00 H new ATOM 0 HB2 PHE A 23 8.156 1.556 0.877 1.00 0.00 H new ATOM 0 HB3 PHE A 23 6.485 1.390 0.376 1.00 0.00 H new ATOM 0 HD1 PHE A 23 8.825 0.989 3.218 1.00 0.00 H new ATOM 0 HD2 PHE A 23 4.717 0.975 2.028 1.00 0.00 H new ATOM 0 HE1 PHE A 23 8.147 1.387 5.560 1.00 0.00 H new ATOM 0 HE2 PHE A 23 4.040 1.433 4.359 1.00 0.00 H new ATOM 0 HZ PHE A 23 5.755 1.649 6.124 1.00 0.00 H new ATOM 343 N CYS A 24 5.291 -0.807 -0.340 1.00 0.00 N ATOM 344 CA CYS A 24 3.983 -1.445 -0.541 1.00 0.00 C ATOM 345 C CYS A 24 3.961 -2.554 -1.595 1.00 0.00 C ATOM 346 O CYS A 24 2.978 -2.764 -2.304 1.00 0.00 O ATOM 347 CB CYS A 24 2.903 -0.387 -0.779 1.00 0.00 C ATOM 348 SG CYS A 24 2.518 0.653 0.677 1.00 0.00 S ATOM 0 H CYS A 24 5.413 0.044 -0.888 1.00 0.00 H new ATOM 0 HA CYS A 24 3.760 -1.971 0.387 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.221 0.260 -1.597 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.990 -0.886 -1.104 1.00 0.00 H new ATOM 354 N GLN A 25 4.878 -3.491 -1.374 1.00 0.00 N ATOM 355 CA GLN A 25 5.114 -4.677 -2.209 1.00 0.00 C ATOM 356 C GLN A 25 4.114 -5.828 -2.081 1.00 0.00 C ATOM 357 O GLN A 25 4.130 -6.768 -2.875 1.00 0.00 O ATOM 358 CB GLN A 25 6.499 -5.214 -1.844 1.00 0.00 C ATOM 359 CG GLN A 25 7.620 -4.917 -2.842 1.00 0.00 C ATOM 360 CD GLN A 25 7.574 -5.783 -4.103 1.00 0.00 C ATOM 361 OE1 GLN A 25 7.228 -6.963 -4.121 1.00 0.00 O ATOM 362 NE2 GLN A 25 8.110 -5.208 -5.176 1.00 0.00 N ATOM 0 H GLN A 25 5.508 -3.448 -0.573 1.00 0.00 H new ATOM 0 HA GLN A 25 5.008 -4.335 -3.238 1.00 0.00 H new ATOM 0 HB2 GLN A 25 6.783 -4.801 -0.876 1.00 0.00 H new ATOM 0 HB3 GLN A 25 6.427 -6.295 -1.721 1.00 0.00 H new ATOM 0 HG2 GLN A 25 7.566 -3.868 -3.132 1.00 0.00 H new ATOM 0 HG3 GLN A 25 8.581 -5.063 -2.348 1.00 0.00 H new ATOM 0 HE21 GLN A 25 8.391 -4.228 -5.143 1.00 0.00 H new ATOM 0 HE22 GLN A 25 8.240 -5.747 -6.032 1.00 0.00 H new ATOM 371 N ALA A 26 3.234 -5.750 -1.088 1.00 0.00 N ATOM 372 CA ALA A 26 2.222 -6.792 -0.857 1.00 0.00 C ATOM 373 C ALA A 26 0.822 -6.175 -0.871 1.00 0.00 C ATOM 374 O ALA A 26 0.571 -5.096 -0.337 1.00 0.00 O ATOM 375 CB ALA A 26 2.399 -7.448 0.514 1.00 0.00 C ATOM 0 H ALA A 26 3.196 -4.976 -0.425 1.00 0.00 H new ATOM 0 HA ALA A 26 2.343 -7.532 -1.648 1.00 0.00 H new ATOM 0 HB1 ALA A 26 1.635 -8.213 0.653 1.00 0.00 H new ATOM 0 HB2 ALA A 26 3.386 -7.906 0.574 1.00 0.00 H new ATOM 0 HB3 ALA A 26 2.302 -6.693 1.294 1.00 0.00 H new ATOM 381 N CYS A 27 -0.089 -6.886 -1.529 1.00 0.00 N ATOM 382 CA CYS A 27 -1.476 -6.405 -1.597 1.00 0.00 C ATOM 383 C CYS A 27 -2.179 -7.096 -0.427 1.00 0.00 C ATOM 384 O CYS A 27 -2.366 -8.312 -0.416 1.00 0.00 O ATOM 385 CB CYS A 27 -2.103 -6.786 -2.941 1.00 0.00 C ATOM 386 SG CYS A 27 -3.724 -5.967 -3.162 1.00 0.00 S ATOM 0 H CYS A 27 0.092 -7.768 -2.009 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.555 -5.320 -1.527 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.434 -6.501 -3.753 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.227 -7.868 -2.995 1.00 0.00 H new ATOM 392 N TRP A 28 -2.709 -6.256 0.458 1.00 0.00 N ATOM 393 CA TRP A 28 -3.401 -6.754 1.655 1.00 0.00 C ATOM 394 C TRP A 28 -4.762 -7.386 1.351 1.00 0.00 C ATOM 395 O TRP A 28 -5.476 -7.069 0.402 1.00 0.00 O ATOM 396 CB TRP A 28 -3.416 -5.707 2.771 1.00 0.00 C ATOM 397 CG TRP A 28 -2.021 -5.413 3.323 1.00 0.00 C ATOM 398 CD1 TRP A 28 -0.884 -5.392 2.633 1.00 0.00 C ATOM 399 CD2 TRP A 28 -1.671 -5.333 4.665 1.00 0.00 C ATOM 400 NE1 TRP A 28 0.157 -5.389 3.460 1.00 0.00 N ATOM 401 CE2 TRP A 28 -0.282 -5.341 4.715 1.00 0.00 C ATOM 402 CE3 TRP A 28 -2.382 -5.174 5.850 1.00 0.00 C ATOM 403 CZ2 TRP A 28 0.402 -5.219 5.918 1.00 0.00 C ATOM 404 CZ3 TRP A 28 -1.705 -5.032 7.055 1.00 0.00 C ATOM 405 CH2 TRP A 28 -0.317 -5.066 7.098 1.00 0.00 C ATOM 0 H TRP A 28 -2.677 -5.240 0.376 1.00 0.00 H new ATOM 0 HA TRP A 28 -2.816 -7.588 2.043 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -3.854 -4.784 2.392 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -4.057 -6.055 3.581 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -0.816 -5.379 1.555 1.00 0.00 H new ATOM 0 HE1 TRP A 28 1.137 -5.419 3.177 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -3.462 -5.161 5.833 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 1.482 -5.243 5.936 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -2.264 -4.894 7.969 1.00 0.00 H new ATOM 0 HH2 TRP A 28 0.200 -4.974 8.042 1.00 0.00 H new ATOM 416 N ASN A 29 -4.989 -8.418 2.160 1.00 0.00 N ATOM 417 CA ASN A 29 -6.193 -9.260 2.133 1.00 0.00 C ATOM 418 C ASN A 29 -7.490 -8.450 2.212 1.00 0.00 C ATOM 419 O ASN A 29 -8.051 -8.137 1.163 1.00 0.00 O ATOM 420 CB ASN A 29 -6.104 -10.437 3.106 1.00 0.00 C ATOM 421 CG ASN A 29 -5.704 -10.121 4.548 1.00 0.00 C ATOM 422 OD1 ASN A 29 -5.572 -8.971 4.963 1.00 0.00 O ATOM 423 ND2 ASN A 29 -5.443 -11.157 5.341 1.00 0.00 N ATOM 0 H ASN A 29 -4.322 -8.704 2.877 1.00 0.00 H new ATOM 0 HA ASN A 29 -6.236 -9.724 1.148 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -7.074 -10.934 3.125 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -5.387 -11.153 2.705 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -5.131 -11.000 6.299 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -5.555 -12.108 4.990 1.00 0.00 H new ATOM 430 N SER A 30 -7.797 -7.957 3.408 1.00 0.00 N ATOM 431 CA SER A 30 -8.984 -7.149 3.718 1.00 0.00 C ATOM 432 C SER A 30 -8.966 -5.748 3.101 1.00 0.00 C ATOM 433 O SER A 30 -9.993 -5.279 2.612 1.00 0.00 O ATOM 434 CB SER A 30 -9.135 -7.016 5.235 1.00 0.00 C ATOM 435 OG SER A 30 -7.935 -6.459 5.777 1.00 0.00 O ATOM 0 H SER A 30 -7.205 -8.113 4.224 1.00 0.00 H new ATOM 0 HA SER A 30 -9.828 -7.678 3.276 1.00 0.00 H new ATOM 0 HB2 SER A 30 -9.987 -6.379 5.474 1.00 0.00 H new ATOM 0 HB3 SER A 30 -9.332 -7.991 5.680 1.00 0.00 H new ATOM 0 HG SER A 30 -8.026 -6.369 6.749 1.00 0.00 H new ATOM 441 N ALA A 31 -7.771 -5.181 2.960 1.00 0.00 N ATOM 442 CA ALA A 31 -7.601 -3.838 2.389 1.00 0.00 C ATOM 443 C ALA A 31 -7.621 -3.711 0.864 1.00 0.00 C ATOM 444 O ALA A 31 -8.044 -2.673 0.356 1.00 0.00 O ATOM 445 CB ALA A 31 -6.305 -3.241 2.943 1.00 0.00 C ATOM 0 H ALA A 31 -6.897 -5.630 3.234 1.00 0.00 H new ATOM 0 HA ALA A 31 -8.493 -3.290 2.694 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -6.159 -2.242 2.531 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -6.368 -3.180 4.029 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -5.464 -3.875 2.663 1.00 0.00 H new ATOM 451 N ARG A 32 -7.241 -4.761 0.143 1.00 0.00 N ATOM 452 CA ARG A 32 -7.195 -4.812 -1.326 1.00 0.00 C ATOM 453 C ARG A 32 -6.477 -3.648 -2.010 1.00 0.00 C ATOM 454 O ARG A 32 -6.911 -3.071 -3.007 1.00 0.00 O ATOM 455 CB ARG A 32 -8.538 -5.214 -1.940 1.00 0.00 C ATOM 456 CG ARG A 32 -9.823 -4.475 -1.561 1.00 0.00 C ATOM 457 CD ARG A 32 -10.208 -3.307 -2.472 1.00 0.00 C ATOM 458 NE ARG A 32 -9.524 -2.062 -2.091 1.00 0.00 N ATOM 459 CZ ARG A 32 -10.074 -1.039 -1.423 1.00 0.00 C ATOM 460 NH1 ARG A 32 -11.140 -1.220 -0.633 1.00 0.00 N ATOM 461 NH2 ARG A 32 -9.399 0.111 -1.289 1.00 0.00 N ATOM 0 H ARG A 32 -6.944 -5.636 0.576 1.00 0.00 H new ATOM 0 HA ARG A 32 -6.518 -5.634 -1.558 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -8.432 -5.138 -3.022 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -8.694 -6.268 -1.709 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -10.644 -5.192 -1.553 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -9.718 -4.099 -0.543 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -9.960 -3.555 -3.504 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -11.287 -3.155 -2.431 1.00 0.00 H new ATOM 0 HE ARG A 32 -8.544 -1.969 -2.359 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -11.548 -2.149 -0.532 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -11.544 -0.428 -0.133 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -8.468 0.206 -1.695 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -9.816 0.891 -0.781 1.00 0.00 H new ATOM 475 N THR A 33 -5.426 -3.230 -1.311 1.00 0.00 N ATOM 476 CA THR A 33 -4.518 -2.135 -1.680 1.00 0.00 C ATOM 477 C THR A 33 -3.078 -2.483 -1.298 1.00 0.00 C ATOM 478 O THR A 33 -2.851 -3.393 -0.503 1.00 0.00 O ATOM 479 CB THR A 33 -4.898 -0.844 -0.952 1.00 0.00 C ATOM 480 OG1 THR A 33 -5.016 -1.110 0.449 1.00 0.00 O ATOM 481 CG2 THR A 33 -6.186 -0.218 -1.492 1.00 0.00 C ATOM 0 H THR A 33 -5.166 -3.665 -0.425 1.00 0.00 H new ATOM 0 HA THR A 33 -4.601 -1.993 -2.758 1.00 0.00 H new ATOM 0 HB THR A 33 -4.106 -0.116 -1.128 1.00 0.00 H new ATOM 0 HG1 THR A 33 -4.898 -0.277 0.951 1.00 0.00 H new ATOM 0 HG21 THR A 33 -6.407 0.695 -0.939 1.00 0.00 H new ATOM 0 HG22 THR A 33 -6.060 0.020 -2.548 1.00 0.00 H new ATOM 0 HG23 THR A 33 -7.010 -0.922 -1.374 1.00 0.00 H new ATOM 489 N CYS A 34 -2.183 -2.023 -2.168 1.00 0.00 N ATOM 490 CA CYS A 34 -0.732 -2.212 -2.023 1.00 0.00 C ATOM 491 C CYS A 34 -0.148 -1.576 -0.760 1.00 0.00 C ATOM 492 O CYS A 34 -0.299 -0.374 -0.546 1.00 0.00 O ATOM 493 CB CYS A 34 0.052 -1.773 -3.262 1.00 0.00 C ATOM 494 SG CYS A 34 -0.192 -2.781 -4.770 1.00 0.00 S ATOM 0 H CYS A 34 -2.442 -1.502 -3.005 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.612 -3.290 -1.916 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.218 -0.742 -3.491 1.00 0.00 H new ATOM 0 HB3 CYS A 34 1.114 -1.777 -3.015 1.00 0.00 H new ATOM 500 N GLY A 35 -0.076 -2.486 0.208 1.00 0.00 N ATOM 501 CA GLY A 35 0.429 -2.337 1.580 1.00 0.00 C ATOM 502 C GLY A 35 1.875 -2.824 1.690 1.00 0.00 C ATOM 503 O GLY A 35 2.354 -3.480 0.765 1.00 0.00 O ATOM 0 H GLY A 35 -0.399 -3.439 0.041 1.00 0.00 H new ATOM 0 HA2 GLY A 35 0.370 -1.291 1.881 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -0.202 -2.902 2.266 1.00 0.00 H new ATOM 507 N PRO A 36 2.519 -2.729 2.849 1.00 0.00 N ATOM 508 CA PRO A 36 3.907 -3.187 3.009 1.00 0.00 C ATOM 509 C PRO A 36 3.983 -4.703 2.804 1.00 0.00 C ATOM 510 O PRO A 36 3.023 -5.415 3.093 1.00 0.00 O ATOM 511 CB PRO A 36 4.314 -2.743 4.416 1.00 0.00 C ATOM 512 CG PRO A 36 2.994 -2.769 5.191 1.00 0.00 C ATOM 513 CD PRO A 36 1.938 -2.379 4.153 1.00 0.00 C ATOM 0 HA PRO A 36 4.591 -2.765 2.273 1.00 0.00 H new ATOM 0 HB2 PRO A 36 5.050 -3.418 4.853 1.00 0.00 H new ATOM 0 HB3 PRO A 36 4.758 -1.747 4.411 1.00 0.00 H new ATOM 0 HG2 PRO A 36 2.797 -3.757 5.607 1.00 0.00 H new ATOM 0 HG3 PRO A 36 3.009 -2.068 6.026 1.00 0.00 H new ATOM 0 HD2 PRO A 36 1.004 -2.915 4.323 1.00 0.00 H new ATOM 0 HD3 PRO A 36 1.709 -1.315 4.207 1.00 0.00 H new ATOM 521 N TYR A 37 5.178 -5.200 2.494 1.00 0.00 N ATOM 522 CA TYR A 37 5.396 -6.633 2.252 1.00 0.00 C ATOM 523 C TYR A 37 5.360 -7.659 3.388 1.00 0.00 C ATOM 524 O TYR A 37 5.515 -8.854 3.145 1.00 0.00 O ATOM 525 CB TYR A 37 6.728 -6.782 1.516 1.00 0.00 C ATOM 526 CG TYR A 37 6.785 -7.902 0.476 1.00 0.00 C ATOM 527 CD1 TYR A 37 5.677 -8.671 0.141 1.00 0.00 C ATOM 528 CD2 TYR A 37 7.895 -7.916 -0.361 1.00 0.00 C ATOM 529 CE1 TYR A 37 5.644 -9.395 -1.045 1.00 0.00 C ATOM 530 CE2 TYR A 37 7.865 -8.616 -1.561 1.00 0.00 C ATOM 531 CZ TYR A 37 6.730 -9.338 -1.911 1.00 0.00 C ATOM 532 OH TYR A 37 6.475 -9.588 -3.223 1.00 0.00 O ATOM 0 H TYR A 37 6.019 -4.630 2.403 1.00 0.00 H new ATOM 0 HA TYR A 37 4.493 -6.901 1.703 1.00 0.00 H new ATOM 0 HB2 TYR A 37 6.957 -5.838 1.021 1.00 0.00 H new ATOM 0 HB3 TYR A 37 7.513 -6.954 2.253 1.00 0.00 H new ATOM 0 HD1 TYR A 37 4.831 -8.707 0.811 1.00 0.00 H new ATOM 0 HD2 TYR A 37 8.788 -7.379 -0.076 1.00 0.00 H new ATOM 0 HE1 TYR A 37 4.782 -9.997 -1.292 1.00 0.00 H new ATOM 0 HE2 TYR A 37 8.721 -8.599 -2.220 1.00 0.00 H new ATOM 0 HH TYR A 37 6.670 -8.787 -3.753 1.00 0.00 H new