USER MOD reduce.3.24.130724 H: found=0, std=0, add=227, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 227 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 Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -7.56! C(o=-7.6!,f=-7.1!) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= -0.0148 USER MOD ----------------------------------------------------------------- ATOM 99 N CYS A 8 14.469 4.642 -10.133 1.00 0.00 N ATOM 100 CA CYS A 8 15.421 3.673 -10.659 1.00 0.00 C ATOM 101 C CYS A 8 16.777 4.325 -10.916 1.00 0.00 C ATOM 102 O CYS A 8 16.881 5.285 -11.678 1.00 0.00 O ATOM 103 CB CYS A 8 14.888 3.053 -11.952 1.00 0.00 C ATOM 104 SG CYS A 8 13.344 2.110 -11.743 1.00 0.00 S ATOM 0 HA CYS A 8 15.551 2.888 -9.914 1.00 0.00 H new ATOM 0 HB2 CYS A 8 14.721 3.846 -12.681 1.00 0.00 H new ATOM 0 HB3 CYS A 8 15.650 2.394 -12.367 1.00 0.00 H new ATOM 109 N GLY A 9 17.814 3.797 -10.273 1.00 0.00 N ATOM 110 CA GLY A 9 19.148 4.340 -10.444 1.00 0.00 C ATOM 111 C GLY A 9 19.331 5.664 -9.730 1.00 0.00 C ATOM 112 O GLY A 9 20.127 6.502 -10.155 1.00 0.00 O ATOM 0 H GLY A 9 17.753 3.002 -9.636 1.00 0.00 H new ATOM 0 HA2 GLY A 9 19.879 3.624 -10.068 1.00 0.00 H new ATOM 0 HA3 GLY A 9 19.349 4.473 -11.507 1.00 0.00 H new ATOM 116 N SER A 10 18.592 5.855 -8.642 1.00 0.00 N ATOM 117 CA SER A 10 18.673 7.090 -7.870 1.00 0.00 C ATOM 118 C SER A 10 19.184 6.816 -6.459 1.00 0.00 C ATOM 119 O SER A 10 19.633 7.725 -5.762 1.00 0.00 O ATOM 120 CB SER A 10 17.302 7.767 -7.806 1.00 0.00 C ATOM 121 OG SER A 10 16.617 7.419 -6.615 1.00 0.00 O ATOM 0 H SER A 10 17.931 5.171 -8.275 1.00 0.00 H new ATOM 0 HA SER A 10 19.376 7.756 -8.369 1.00 0.00 H new ATOM 0 HB2 SER A 10 17.424 8.849 -7.856 1.00 0.00 H new ATOM 0 HB3 SER A 10 16.707 7.473 -8.671 1.00 0.00 H new ATOM 0 HG SER A 10 15.745 7.865 -6.597 1.00 0.00 H new ATOM 127 N GLY A 11 19.112 5.555 -6.045 1.00 0.00 N ATOM 128 CA GLY A 11 19.570 5.182 -4.719 1.00 0.00 C ATOM 129 C GLY A 11 19.974 3.723 -4.634 1.00 0.00 C ATOM 130 O GLY A 11 21.137 3.381 -4.845 1.00 0.00 O ATOM 0 H GLY A 11 18.745 4.785 -6.604 1.00 0.00 H new ATOM 0 HA2 GLY A 11 20.419 5.807 -4.442 1.00 0.00 H new ATOM 0 HA3 GLY A 11 18.779 5.379 -3.996 1.00 0.00 H new ATOM 134 N GLY A 12 19.011 2.861 -4.322 1.00 0.00 N ATOM 135 CA GLY A 12 19.293 1.442 -4.213 1.00 0.00 C ATOM 136 C GLY A 12 18.677 0.640 -5.343 1.00 0.00 C ATOM 137 O GLY A 12 18.937 -0.555 -5.478 1.00 0.00 O ATOM 0 H GLY A 12 18.041 3.120 -4.143 1.00 0.00 H new ATOM 0 HA2 GLY A 12 20.372 1.288 -4.209 1.00 0.00 H new ATOM 0 HA3 GLY A 12 18.915 1.072 -3.260 1.00 0.00 H new ATOM 141 N TRP A 13 17.857 1.298 -6.154 1.00 0.00 N ATOM 142 CA TRP A 13 17.201 0.638 -7.277 1.00 0.00 C ATOM 143 C TRP A 13 18.102 0.632 -8.507 1.00 0.00 C ATOM 144 O TRP A 13 18.719 1.643 -8.841 1.00 0.00 O ATOM 145 CB TRP A 13 15.878 1.333 -7.602 1.00 0.00 C ATOM 146 CG TRP A 13 15.098 1.725 -6.383 1.00 0.00 C ATOM 147 CD1 TRP A 13 15.123 2.933 -5.748 1.00 0.00 C ATOM 148 CD2 TRP A 13 14.180 0.904 -5.653 1.00 0.00 C ATOM 149 NE1 TRP A 13 14.275 2.913 -4.666 1.00 0.00 N ATOM 150 CE2 TRP A 13 13.684 1.680 -4.587 1.00 0.00 C ATOM 151 CE3 TRP A 13 13.726 -0.410 -5.798 1.00 0.00 C ATOM 152 CZ2 TRP A 13 12.760 1.184 -3.672 1.00 0.00 C ATOM 153 CZ3 TRP A 13 12.809 -0.901 -4.888 1.00 0.00 C ATOM 154 CH2 TRP A 13 12.333 -0.106 -3.837 1.00 0.00 C ATOM 0 H TRP A 13 17.630 2.288 -6.055 1.00 0.00 H new ATOM 0 HA TRP A 13 17.000 -0.395 -6.992 1.00 0.00 H new ATOM 0 HB2 TRP A 13 16.080 2.224 -8.197 1.00 0.00 H new ATOM 0 HB3 TRP A 13 15.269 0.670 -8.217 1.00 0.00 H new ATOM 0 HD1 TRP A 13 15.721 3.780 -6.051 1.00 0.00 H new ATOM 0 HE1 TRP A 13 14.112 3.690 -4.026 1.00 0.00 H new ATOM 0 HE3 TRP A 13 14.085 -1.030 -6.606 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 12.393 1.795 -2.861 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 12.453 -1.916 -4.989 1.00 0.00 H new ATOM 0 HH2 TRP A 13 11.615 -0.519 -3.144 1.00 0.00 H new ATOM 165 N GLY A 14 18.173 -0.513 -9.179 1.00 0.00 N ATOM 166 CA GLY A 14 19.001 -0.628 -10.365 1.00 0.00 C ATOM 167 C GLY A 14 18.601 0.354 -11.448 1.00 0.00 C ATOM 168 O GLY A 14 17.791 1.255 -11.231 1.00 0.00 O ATOM 0 H GLY A 14 17.671 -1.363 -8.923 1.00 0.00 H new ATOM 0 HA2 GLY A 14 20.044 -0.461 -10.094 1.00 0.00 H new ATOM 0 HA3 GLY A 14 18.932 -1.643 -10.756 1.00 0.00 H new ATOM 172 N PRO A 15 19.178 0.185 -12.647 1.00 0.00 N ATOM 173 CA PRO A 15 18.893 1.055 -13.792 1.00 0.00 C ATOM 174 C PRO A 15 17.482 0.856 -14.334 1.00 0.00 C ATOM 175 O PRO A 15 16.717 1.811 -14.468 1.00 0.00 O ATOM 176 CB PRO A 15 19.931 0.624 -14.832 1.00 0.00 C ATOM 177 CG PRO A 15 20.263 -0.783 -14.475 1.00 0.00 C ATOM 178 CD PRO A 15 20.153 -0.868 -12.978 1.00 0.00 C ATOM 0 HA PRO A 15 18.949 2.110 -13.526 1.00 0.00 H new ATOM 0 HB2 PRO A 15 19.530 0.692 -15.843 1.00 0.00 H new ATOM 0 HB3 PRO A 15 20.815 1.261 -14.796 1.00 0.00 H new ATOM 0 HG2 PRO A 15 19.577 -1.480 -14.957 1.00 0.00 H new ATOM 0 HG3 PRO A 15 21.268 -1.043 -14.808 1.00 0.00 H new ATOM 0 HD2 PRO A 15 19.808 -1.851 -12.656 1.00 0.00 H new ATOM 0 HD3 PRO A 15 21.114 -0.693 -12.494 1.00 0.00 H new ATOM 186 N CYS A 16 17.143 -0.391 -14.645 1.00 0.00 N ATOM 187 CA CYS A 16 15.824 -0.716 -15.173 1.00 0.00 C ATOM 188 C CYS A 16 15.680 -2.220 -15.388 1.00 0.00 C ATOM 189 O CYS A 16 16.490 -2.840 -16.078 1.00 0.00 O ATOM 190 CB CYS A 16 15.581 0.024 -16.489 1.00 0.00 C ATOM 191 SG CYS A 16 14.424 1.425 -16.353 1.00 0.00 S ATOM 0 H CYS A 16 17.764 -1.193 -14.540 1.00 0.00 H new ATOM 0 HA CYS A 16 15.080 -0.398 -14.443 1.00 0.00 H new ATOM 0 HB2 CYS A 16 16.535 0.390 -16.869 1.00 0.00 H new ATOM 0 HB3 CYS A 16 15.195 -0.682 -17.224 1.00 0.00 H new ATOM 196 N LEU A 17 14.643 -2.801 -14.794 1.00 0.00 N ATOM 197 CA LEU A 17 14.391 -4.232 -14.921 1.00 0.00 C ATOM 198 C LEU A 17 12.971 -4.494 -15.413 1.00 0.00 C ATOM 199 O LEU A 17 12.017 -3.826 -15.015 1.00 0.00 O ATOM 200 CB LEU A 17 14.614 -4.930 -13.578 1.00 0.00 C ATOM 201 CG LEU A 17 14.180 -6.394 -13.502 1.00 0.00 C ATOM 202 CD1 LEU A 17 15.379 -7.315 -13.669 1.00 0.00 C ATOM 203 CD2 LEU A 17 13.471 -6.672 -12.185 1.00 0.00 C ATOM 0 H LEU A 17 13.963 -2.303 -14.220 1.00 0.00 H new ATOM 0 HA LEU A 17 15.090 -4.635 -15.654 1.00 0.00 H new ATOM 0 HB2 LEU A 17 15.675 -4.873 -13.334 1.00 0.00 H new ATOM 0 HB3 LEU A 17 14.079 -4.373 -12.809 1.00 0.00 H new ATOM 0 HG LEU A 17 13.482 -6.589 -14.316 1.00 0.00 H new ATOM 0 HD11 LEU A 17 15.051 -8.353 -13.612 1.00 0.00 H new ATOM 0 HD12 LEU A 17 15.845 -7.134 -14.638 1.00 0.00 H new ATOM 0 HD13 LEU A 17 16.102 -7.119 -12.877 1.00 0.00 H new ATOM 0 HD21 LEU A 17 13.169 -7.719 -12.148 1.00 0.00 H new ATOM 0 HD22 LEU A 17 14.146 -6.460 -11.356 1.00 0.00 H new ATOM 0 HD23 LEU A 17 12.589 -6.037 -12.106 1.00 0.00 H new ATOM 215 N PRO A 18 12.827 -5.490 -16.300 1.00 0.00 N ATOM 216 CA PRO A 18 11.527 -5.865 -16.864 1.00 0.00 C ATOM 217 C PRO A 18 10.614 -6.519 -15.832 1.00 0.00 C ATOM 218 O PRO A 18 10.992 -7.498 -15.188 1.00 0.00 O ATOM 219 CB PRO A 18 11.892 -6.864 -17.964 1.00 0.00 C ATOM 220 CG PRO A 18 13.201 -7.434 -17.539 1.00 0.00 C ATOM 221 CD PRO A 18 13.921 -6.327 -16.819 1.00 0.00 C ATOM 0 HA PRO A 18 10.974 -4.998 -17.224 1.00 0.00 H new ATOM 0 HB2 PRO A 18 11.134 -7.642 -18.060 1.00 0.00 H new ATOM 0 HB3 PRO A 18 11.970 -6.373 -18.934 1.00 0.00 H new ATOM 0 HG2 PRO A 18 13.058 -8.295 -16.887 1.00 0.00 H new ATOM 0 HG3 PRO A 18 13.775 -7.778 -18.400 1.00 0.00 H new ATOM 0 HD2 PRO A 18 14.549 -6.712 -16.015 1.00 0.00 H new ATOM 0 HD3 PRO A 18 14.571 -5.767 -17.491 1.00 0.00 H new ATOM 229 N ILE A 19 9.413 -5.972 -15.681 1.00 0.00 N ATOM 230 CA ILE A 19 8.446 -6.505 -14.728 1.00 0.00 C ATOM 231 C ILE A 19 8.149 -7.974 -15.010 1.00 0.00 C ATOM 232 O ILE A 19 7.680 -8.702 -14.135 1.00 0.00 O ATOM 233 CB ILE A 19 7.127 -5.710 -14.760 1.00 0.00 C ATOM 234 CG1 ILE A 19 7.403 -4.215 -14.587 1.00 0.00 C ATOM 235 CG2 ILE A 19 6.182 -6.209 -13.678 1.00 0.00 C ATOM 236 CD1 ILE A 19 6.152 -3.365 -14.590 1.00 0.00 C ATOM 0 H ILE A 19 9.086 -5.161 -16.206 1.00 0.00 H new ATOM 0 HA ILE A 19 8.893 -6.411 -13.738 1.00 0.00 H new ATOM 0 HB ILE A 19 6.651 -5.862 -15.729 1.00 0.00 H new ATOM 0 HG12 ILE A 19 7.937 -4.058 -13.649 1.00 0.00 H new ATOM 0 HG13 ILE A 19 8.062 -3.880 -15.388 1.00 0.00 H new ATOM 0 HG21 ILE A 19 5.254 -5.638 -13.713 1.00 0.00 H new ATOM 0 HG22 ILE A 19 5.965 -7.264 -13.843 1.00 0.00 H new ATOM 0 HG23 ILE A 19 6.649 -6.083 -12.701 1.00 0.00 H new ATOM 0 HD11 ILE A 19 6.424 -2.317 -14.463 1.00 0.00 H new ATOM 0 HD12 ILE A 19 5.628 -3.492 -15.537 1.00 0.00 H new ATOM 0 HD13 ILE A 19 5.501 -3.673 -13.772 1.00 0.00 H new ATOM 248 N VAL A 20 8.426 -8.403 -16.236 1.00 0.00 N ATOM 249 CA VAL A 20 8.191 -9.787 -16.633 1.00 0.00 C ATOM 250 C VAL A 20 8.976 -10.752 -15.752 1.00 0.00 C ATOM 251 O VAL A 20 8.609 -11.918 -15.610 1.00 0.00 O ATOM 252 CB VAL A 20 8.579 -10.022 -18.105 1.00 0.00 C ATOM 253 CG1 VAL A 20 10.090 -9.983 -18.273 1.00 0.00 C ATOM 254 CG2 VAL A 20 8.013 -11.344 -18.600 1.00 0.00 C ATOM 0 H VAL A 20 8.813 -7.813 -16.972 1.00 0.00 H new ATOM 0 HA VAL A 20 7.124 -9.974 -16.512 1.00 0.00 H new ATOM 0 HB VAL A 20 8.151 -9.221 -18.707 1.00 0.00 H new ATOM 0 HG11 VAL A 20 10.344 -10.151 -19.320 1.00 0.00 H new ATOM 0 HG12 VAL A 20 10.466 -9.009 -17.960 1.00 0.00 H new ATOM 0 HG13 VAL A 20 10.544 -10.761 -17.660 1.00 0.00 H new ATOM 0 HG21 VAL A 20 8.297 -11.494 -19.642 1.00 0.00 H new ATOM 0 HG22 VAL A 20 8.410 -12.159 -17.995 1.00 0.00 H new ATOM 0 HG23 VAL A 20 6.926 -11.328 -18.519 1.00 0.00 H new ATOM 264 N ASP A 21 10.059 -10.258 -15.162 1.00 0.00 N ATOM 265 CA ASP A 21 10.897 -11.076 -14.293 1.00 0.00 C ATOM 266 C ASP A 21 10.809 -10.598 -12.847 1.00 0.00 C ATOM 267 O ASP A 21 11.403 -11.195 -11.947 1.00 0.00 O ATOM 268 CB ASP A 21 12.350 -11.041 -14.768 1.00 0.00 C ATOM 269 CG ASP A 21 13.008 -12.406 -14.722 1.00 0.00 C ATOM 270 OD1 ASP A 21 12.846 -13.108 -13.702 1.00 0.00 O ATOM 271 OD2 ASP A 21 13.686 -12.772 -15.705 1.00 0.00 O ATOM 0 H ASP A 21 10.377 -9.295 -15.270 1.00 0.00 H new ATOM 0 HA ASP A 21 10.533 -12.102 -14.340 1.00 0.00 H new ATOM 0 HB2 ASP A 21 12.387 -10.658 -15.788 1.00 0.00 H new ATOM 0 HB3 ASP A 21 12.916 -10.347 -14.146 1.00 0.00 H new ATOM 276 N LEU A 22 10.067 -9.518 -12.630 1.00 0.00 N ATOM 277 CA LEU A 22 9.902 -8.958 -11.293 1.00 0.00 C ATOM 278 C LEU A 22 9.598 -10.055 -10.277 1.00 0.00 C ATOM 279 O LEU A 22 9.107 -11.127 -10.633 1.00 0.00 O ATOM 280 CB LEU A 22 8.780 -7.918 -11.289 1.00 0.00 C ATOM 281 CG LEU A 22 9.071 -6.620 -10.535 1.00 0.00 C ATOM 282 CD1 LEU A 22 9.928 -5.692 -11.382 1.00 0.00 C ATOM 283 CD2 LEU A 22 7.774 -5.934 -10.134 1.00 0.00 C ATOM 0 H LEU A 22 9.570 -9.012 -13.363 1.00 0.00 H new ATOM 0 HA LEU A 22 10.837 -8.475 -11.010 1.00 0.00 H new ATOM 0 HB2 LEU A 22 8.539 -7.668 -12.322 1.00 0.00 H new ATOM 0 HB3 LEU A 22 7.890 -8.375 -10.856 1.00 0.00 H new ATOM 0 HG LEU A 22 9.624 -6.865 -9.628 1.00 0.00 H new ATOM 0 HD11 LEU A 22 10.125 -4.773 -10.829 1.00 0.00 H new ATOM 0 HD12 LEU A 22 10.872 -6.183 -11.618 1.00 0.00 H new ATOM 0 HD13 LEU A 22 9.402 -5.454 -12.306 1.00 0.00 H new ATOM 0 HD21 LEU A 22 8.001 -5.012 -9.598 1.00 0.00 H new ATOM 0 HD22 LEU A 22 7.194 -5.702 -11.027 1.00 0.00 H new ATOM 0 HD23 LEU A 22 7.197 -6.596 -9.489 1.00 0.00 H new ATOM 295 N LEU A 23 9.892 -9.779 -9.011 1.00 0.00 N ATOM 296 CA LEU A 23 9.648 -10.741 -7.942 1.00 0.00 C ATOM 297 C LEU A 23 9.060 -10.054 -6.715 1.00 0.00 C ATOM 298 O LEU A 23 8.512 -10.707 -5.826 1.00 0.00 O ATOM 299 CB LEU A 23 10.947 -11.456 -7.567 1.00 0.00 C ATOM 300 CG LEU A 23 10.968 -12.135 -6.197 1.00 0.00 C ATOM 301 CD1 LEU A 23 11.862 -13.365 -6.224 1.00 0.00 C ATOM 302 CD2 LEU A 23 11.432 -11.159 -5.125 1.00 0.00 C ATOM 0 H LEU A 23 10.300 -8.897 -8.700 1.00 0.00 H new ATOM 0 HA LEU A 23 8.928 -11.475 -8.304 1.00 0.00 H new ATOM 0 HB2 LEU A 23 11.156 -12.209 -8.327 1.00 0.00 H new ATOM 0 HB3 LEU A 23 11.761 -10.732 -7.604 1.00 0.00 H new ATOM 0 HG LEU A 23 9.954 -12.454 -5.955 1.00 0.00 H new ATOM 0 HD11 LEU A 23 11.864 -13.835 -5.240 1.00 0.00 H new ATOM 0 HD12 LEU A 23 11.486 -14.072 -6.963 1.00 0.00 H new ATOM 0 HD13 LEU A 23 12.878 -13.071 -6.488 1.00 0.00 H new ATOM 0 HD21 LEU A 23 11.441 -11.659 -4.157 1.00 0.00 H new ATOM 0 HD22 LEU A 23 12.437 -10.809 -5.362 1.00 0.00 H new ATOM 0 HD23 LEU A 23 10.751 -10.309 -5.088 1.00 0.00 H new ATOM 314 N CYS A 24 9.174 -8.730 -6.672 1.00 0.00 N ATOM 315 CA CYS A 24 8.653 -7.953 -5.555 1.00 0.00 C ATOM 316 C CYS A 24 7.331 -7.287 -5.926 1.00 0.00 C ATOM 317 O CYS A 24 6.877 -7.378 -7.067 1.00 0.00 O ATOM 318 CB CYS A 24 9.668 -6.891 -5.127 1.00 0.00 C ATOM 319 SG CYS A 24 11.381 -7.255 -5.631 1.00 0.00 S ATOM 0 H CYS A 24 9.623 -8.173 -7.399 1.00 0.00 H new ATOM 0 HA CYS A 24 8.477 -8.634 -4.722 1.00 0.00 H new ATOM 0 HB2 CYS A 24 9.373 -5.930 -5.549 1.00 0.00 H new ATOM 0 HB3 CYS A 24 9.634 -6.787 -4.043 1.00 0.00 H new ATOM 324 N ILE A 25 6.718 -6.619 -4.954 1.00 0.00 N ATOM 325 CA ILE A 25 5.450 -5.937 -5.179 1.00 0.00 C ATOM 326 C ILE A 25 5.547 -4.460 -4.812 1.00 0.00 C ATOM 327 O ILE A 25 4.953 -3.605 -5.470 1.00 0.00 O ATOM 328 CB ILE A 25 4.312 -6.582 -4.366 1.00 0.00 C ATOM 329 CG1 ILE A 25 4.187 -8.067 -4.712 1.00 0.00 C ATOM 330 CG2 ILE A 25 2.999 -5.860 -4.627 1.00 0.00 C ATOM 331 CD1 ILE A 25 3.234 -8.820 -3.810 1.00 0.00 C ATOM 0 H ILE A 25 7.079 -6.536 -4.004 1.00 0.00 H new ATOM 0 HA ILE A 25 5.226 -6.031 -6.242 1.00 0.00 H new ATOM 0 HB ILE A 25 4.548 -6.494 -3.306 1.00 0.00 H new ATOM 0 HG12 ILE A 25 3.851 -8.164 -5.744 1.00 0.00 H new ATOM 0 HG13 ILE A 25 5.172 -8.530 -4.653 1.00 0.00 H new ATOM 0 HG21 ILE A 25 2.205 -6.328 -4.045 1.00 0.00 H new ATOM 0 HG22 ILE A 25 3.095 -4.814 -4.335 1.00 0.00 H new ATOM 0 HG23 ILE A 25 2.755 -5.920 -5.688 1.00 0.00 H new ATOM 0 HD11 ILE A 25 3.195 -9.866 -4.114 1.00 0.00 H new ATOM 0 HD12 ILE A 25 3.581 -8.754 -2.779 1.00 0.00 H new ATOM 0 HD13 ILE A 25 2.238 -8.383 -3.887 1.00 0.00 H new ATOM 343 N VAL A 26 6.302 -4.166 -3.759 1.00 0.00 N ATOM 344 CA VAL A 26 6.480 -2.791 -3.306 1.00 0.00 C ATOM 345 C VAL A 26 7.683 -2.142 -3.980 1.00 0.00 C ATOM 346 O VAL A 26 8.169 -1.100 -3.539 1.00 0.00 O ATOM 347 CB VAL A 26 6.664 -2.723 -1.778 1.00 0.00 C ATOM 348 CG1 VAL A 26 8.049 -3.212 -1.384 1.00 0.00 C ATOM 349 CG2 VAL A 26 6.426 -1.307 -1.276 1.00 0.00 C ATOM 0 H VAL A 26 6.800 -4.861 -3.203 1.00 0.00 H new ATOM 0 HA VAL A 26 5.576 -2.248 -3.581 1.00 0.00 H new ATOM 0 HB VAL A 26 5.928 -3.378 -1.311 1.00 0.00 H new ATOM 0 HG11 VAL A 26 8.160 -3.156 -0.301 1.00 0.00 H new ATOM 0 HG12 VAL A 26 8.177 -4.244 -1.709 1.00 0.00 H new ATOM 0 HG13 VAL A 26 8.805 -2.586 -1.859 1.00 0.00 H new ATOM 0 HG21 VAL A 26 6.560 -1.277 -0.195 1.00 0.00 H new ATOM 0 HG22 VAL A 26 7.137 -0.629 -1.749 1.00 0.00 H new ATOM 0 HG23 VAL A 26 5.410 -0.999 -1.524 1.00 0.00 H new ATOM 359 N HIS A 27 8.159 -2.764 -5.054 1.00 0.00 N ATOM 360 CA HIS A 27 9.306 -2.246 -5.792 1.00 0.00 C ATOM 361 C HIS A 27 9.045 -0.820 -6.270 1.00 0.00 C ATOM 362 O HIS A 27 8.049 -0.202 -5.895 1.00 0.00 O ATOM 363 CB HIS A 27 9.620 -3.147 -6.987 1.00 0.00 C ATOM 364 CG HIS A 27 8.684 -2.960 -8.141 1.00 0.00 C ATOM 365 ND1 HIS A 27 9.094 -2.998 -9.456 1.00 0.00 N ATOM 366 CD2 HIS A 27 7.350 -2.734 -8.171 1.00 0.00 C ATOM 367 CE1 HIS A 27 8.053 -2.802 -10.246 1.00 0.00 C ATOM 368 NE2 HIS A 27 6.982 -2.639 -9.490 1.00 0.00 N ATOM 0 H HIS A 27 7.769 -3.627 -5.433 1.00 0.00 H new ATOM 0 HA HIS A 27 10.164 -2.235 -5.120 1.00 0.00 H new ATOM 0 HB2 HIS A 27 10.639 -2.951 -7.321 1.00 0.00 H new ATOM 0 HB3 HIS A 27 9.584 -4.188 -6.666 1.00 0.00 H new ATOM 0 HD2 HIS A 27 6.696 -2.645 -7.316 1.00 0.00 H new ATOM 0 HE1 HIS A 27 8.074 -2.779 -11.326 1.00 0.00 H new ATOM 0 HE2 HIS A 27 6.036 -2.470 -9.831 1.00 0.00 H new ATOM 376 N VAL A 28 9.948 -0.305 -7.098 1.00 0.00 N ATOM 377 CA VAL A 28 9.816 1.048 -7.627 1.00 0.00 C ATOM 378 C VAL A 28 9.782 1.041 -9.151 1.00 0.00 C ATOM 379 O VAL A 28 10.491 0.267 -9.796 1.00 0.00 O ATOM 380 CB VAL A 28 10.971 1.951 -7.154 1.00 0.00 C ATOM 381 CG1 VAL A 28 11.126 3.148 -8.080 1.00 0.00 C ATOM 382 CG2 VAL A 28 10.741 2.402 -5.720 1.00 0.00 C ATOM 0 H VAL A 28 10.779 -0.804 -7.417 1.00 0.00 H new ATOM 0 HA VAL A 28 8.875 1.446 -7.247 1.00 0.00 H new ATOM 0 HB VAL A 28 11.896 1.375 -7.186 1.00 0.00 H new ATOM 0 HG11 VAL A 28 11.946 3.775 -7.730 1.00 0.00 H new ATOM 0 HG12 VAL A 28 11.340 2.801 -9.091 1.00 0.00 H new ATOM 0 HG13 VAL A 28 10.203 3.727 -8.083 1.00 0.00 H new ATOM 0 HG21 VAL A 28 11.566 3.039 -5.402 1.00 0.00 H new ATOM 0 HG22 VAL A 28 9.807 2.961 -5.660 1.00 0.00 H new ATOM 0 HG23 VAL A 28 10.684 1.530 -5.069 1.00 0.00 H new ATOM 392 N THR A 29 8.954 1.909 -9.723 1.00 0.00 N ATOM 393 CA THR A 29 8.826 2.003 -11.172 1.00 0.00 C ATOM 394 C THR A 29 8.878 3.454 -11.636 1.00 0.00 C ATOM 395 O THR A 29 8.096 3.872 -12.489 1.00 0.00 O ATOM 396 CB THR A 29 7.512 1.366 -11.663 1.00 0.00 C ATOM 397 OG1 THR A 29 6.475 1.578 -10.699 1.00 0.00 O ATOM 398 CG2 THR A 29 7.691 -0.126 -11.903 1.00 0.00 C ATOM 0 H THR A 29 8.362 2.558 -9.205 1.00 0.00 H new ATOM 0 HA THR A 29 9.667 1.457 -11.599 1.00 0.00 H new ATOM 0 HB THR A 29 7.234 1.839 -12.605 1.00 0.00 H new ATOM 0 HG1 THR A 29 5.643 1.172 -11.019 1.00 0.00 H new ATOM 0 HG21 THR A 29 6.750 -0.554 -12.249 1.00 0.00 H new ATOM 0 HG22 THR A 29 8.461 -0.283 -12.658 1.00 0.00 H new ATOM 0 HG23 THR A 29 7.990 -0.611 -10.974 1.00 0.00 H new ATOM 406 N VAL A 30 9.806 4.219 -11.069 1.00 0.00 N ATOM 407 CA VAL A 30 9.962 5.624 -11.425 1.00 0.00 C ATOM 408 C VAL A 30 11.263 5.857 -12.185 1.00 0.00 C ATOM 409 O VAL A 30 12.300 5.287 -11.850 1.00 0.00 O ATOM 410 CB VAL A 30 9.940 6.526 -10.177 1.00 0.00 C ATOM 411 CG1 VAL A 30 9.862 7.991 -10.578 1.00 0.00 C ATOM 412 CG2 VAL A 30 8.779 6.150 -9.269 1.00 0.00 C ATOM 0 H VAL A 30 10.461 3.889 -10.361 1.00 0.00 H new ATOM 0 HA VAL A 30 9.119 5.883 -12.065 1.00 0.00 H new ATOM 0 HB VAL A 30 10.867 6.375 -9.624 1.00 0.00 H new ATOM 0 HG11 VAL A 30 9.847 8.613 -9.683 1.00 0.00 H new ATOM 0 HG12 VAL A 30 10.730 8.249 -11.185 1.00 0.00 H new ATOM 0 HG13 VAL A 30 8.953 8.163 -11.154 1.00 0.00 H new ATOM 0 HG21 VAL A 30 8.779 6.797 -8.392 1.00 0.00 H new ATOM 0 HG22 VAL A 30 7.840 6.271 -9.810 1.00 0.00 H new ATOM 0 HG23 VAL A 30 8.885 5.112 -8.954 1.00 0.00 H new ATOM 422 N GLY A 31 11.200 6.701 -13.211 1.00 0.00 N ATOM 423 CA GLY A 31 12.380 6.996 -14.002 1.00 0.00 C ATOM 424 C GLY A 31 12.640 5.950 -15.068 1.00 0.00 C ATOM 425 O GLY A 31 13.518 6.119 -15.914 1.00 0.00 O ATOM 0 H GLY A 31 10.353 7.185 -13.508 1.00 0.00 H new ATOM 0 HA2 GLY A 31 12.262 7.971 -14.475 1.00 0.00 H new ATOM 0 HA3 GLY A 31 13.247 7.064 -13.345 1.00 0.00 H new ATOM 429 N CYS A 32 11.875 4.864 -15.028 1.00 0.00 N ATOM 430 CA CYS A 32 12.027 3.785 -15.996 1.00 0.00 C ATOM 431 C CYS A 32 11.002 3.914 -17.120 1.00 0.00 C ATOM 432 O CYS A 32 10.204 4.850 -17.141 1.00 0.00 O ATOM 433 CB CYS A 32 11.875 2.427 -15.306 1.00 0.00 C ATOM 434 SG CYS A 32 13.439 1.731 -14.683 1.00 0.00 S ATOM 0 H CYS A 32 11.143 4.708 -14.335 1.00 0.00 H new ATOM 0 HA CYS A 32 13.025 3.856 -16.428 1.00 0.00 H new ATOM 0 HB2 CYS A 32 11.179 2.530 -14.474 1.00 0.00 H new ATOM 0 HB3 CYS A 32 11.430 1.722 -16.008 1.00 0.00 H new ATOM 439 N SER A 33 11.032 2.966 -18.051 1.00 0.00 N ATOM 440 CA SER A 33 10.109 2.975 -19.180 1.00 0.00 C ATOM 441 C SER A 33 8.780 2.329 -18.800 1.00 0.00 C ATOM 442 O SER A 33 8.707 1.540 -17.860 1.00 0.00 O ATOM 443 CB SER A 33 10.723 2.242 -20.374 1.00 0.00 C ATOM 444 OG SER A 33 9.849 2.262 -21.489 1.00 0.00 O ATOM 0 H SER A 33 11.685 2.182 -18.046 1.00 0.00 H new ATOM 0 HA SER A 33 9.923 4.013 -19.457 1.00 0.00 H new ATOM 0 HB2 SER A 33 11.671 2.708 -20.643 1.00 0.00 H new ATOM 0 HB3 SER A 33 10.942 1.210 -20.098 1.00 0.00 H new ATOM 0 HG SER A 33 10.265 1.789 -22.239 1.00 0.00 H new ATOM 450 N GLY A 34 7.730 2.671 -19.541 1.00 0.00 N ATOM 451 CA GLY A 34 6.417 2.117 -19.267 1.00 0.00 C ATOM 452 C GLY A 34 6.372 0.614 -19.457 1.00 0.00 C ATOM 453 O GLY A 34 6.140 0.127 -20.563 1.00 0.00 O ATOM 0 H GLY A 34 7.765 3.322 -20.326 1.00 0.00 H new ATOM 0 HA2 GLY A 34 6.130 2.360 -18.244 1.00 0.00 H new ATOM 0 HA3 GLY A 34 5.684 2.585 -19.924 1.00 0.00 H new ATOM 457 N GLY A 35 6.595 -0.125 -18.374 1.00 0.00 N ATOM 458 CA GLY A 35 6.576 -1.575 -18.448 1.00 0.00 C ATOM 459 C GLY A 35 7.786 -2.205 -17.788 1.00 0.00 C ATOM 460 O GLY A 35 7.916 -3.428 -17.752 1.00 0.00 O ATOM 0 H GLY A 35 6.788 0.254 -17.447 1.00 0.00 H new ATOM 0 HA2 GLY A 35 5.670 -1.948 -17.970 1.00 0.00 H new ATOM 0 HA3 GLY A 35 6.535 -1.882 -19.493 1.00 0.00 H new ATOM 464 N PHE A 36 8.676 -1.367 -17.266 1.00 0.00 N ATOM 465 CA PHE A 36 9.884 -1.850 -16.606 1.00 0.00 C ATOM 466 C PHE A 36 10.066 -1.180 -15.247 1.00 0.00 C ATOM 467 O PHE A 36 9.976 0.041 -15.128 1.00 0.00 O ATOM 468 CB PHE A 36 11.110 -1.588 -17.484 1.00 0.00 C ATOM 469 CG PHE A 36 10.983 -2.147 -18.873 1.00 0.00 C ATOM 470 CD1 PHE A 36 10.251 -1.476 -19.840 1.00 0.00 C ATOM 471 CD2 PHE A 36 11.594 -3.343 -19.210 1.00 0.00 C ATOM 472 CE1 PHE A 36 10.133 -1.988 -21.118 1.00 0.00 C ATOM 473 CE2 PHE A 36 11.480 -3.860 -20.487 1.00 0.00 C ATOM 474 CZ PHE A 36 10.747 -3.182 -21.442 1.00 0.00 C ATOM 0 H PHE A 36 8.584 -0.351 -17.287 1.00 0.00 H new ATOM 0 HA PHE A 36 9.779 -2.924 -16.451 1.00 0.00 H new ATOM 0 HB2 PHE A 36 11.278 -0.513 -17.548 1.00 0.00 H new ATOM 0 HB3 PHE A 36 11.989 -2.021 -17.006 1.00 0.00 H new ATOM 0 HD1 PHE A 36 9.768 -0.543 -19.592 1.00 0.00 H new ATOM 0 HD2 PHE A 36 12.166 -3.878 -18.467 1.00 0.00 H new ATOM 0 HE1 PHE A 36 9.561 -1.455 -21.863 1.00 0.00 H new ATOM 0 HE2 PHE A 36 11.963 -4.793 -20.738 1.00 0.00 H new ATOM 0 HZ PHE A 36 10.654 -3.585 -22.440 1.00 0.00 H new ATOM 484 N GLY A 37 10.322 -1.990 -14.224 1.00 0.00 N ATOM 485 CA GLY A 37 10.511 -1.459 -12.887 1.00 0.00 C ATOM 486 C GLY A 37 11.865 -1.818 -12.307 1.00 0.00 C ATOM 487 O GLY A 37 12.740 -2.317 -13.016 1.00 0.00 O ATOM 0 H GLY A 37 10.402 -3.004 -14.298 1.00 0.00 H new ATOM 0 HA2 GLY A 37 10.406 -0.374 -12.912 1.00 0.00 H new ATOM 0 HA3 GLY A 37 9.726 -1.840 -12.234 1.00 0.00 H new ATOM 491 N CYS A 38 12.040 -1.562 -11.015 1.00 0.00 N ATOM 492 CA CYS A 38 13.298 -1.859 -10.340 1.00 0.00 C ATOM 493 C CYS A 38 13.059 -2.203 -8.873 1.00 0.00 C ATOM 494 O CYS A 38 12.190 -1.623 -8.221 1.00 0.00 O ATOM 495 CB CYS A 38 14.252 -0.668 -10.447 1.00 0.00 C ATOM 496 SG CYS A 38 13.447 0.952 -10.230 1.00 0.00 S ATOM 0 H CYS A 38 11.326 -1.149 -10.414 1.00 0.00 H new ATOM 0 HA CYS A 38 13.749 -2.722 -10.829 1.00 0.00 H new ATOM 0 HB2 CYS A 38 15.036 -0.776 -9.697 1.00 0.00 H new ATOM 0 HB3 CYS A 38 14.738 -0.692 -11.422 1.00 0.00 H new ATOM 501 N CYS A 39 13.837 -3.151 -8.359 1.00 0.00 N ATOM 502 CA CYS A 39 13.711 -3.574 -6.970 1.00 0.00 C ATOM 503 C CYS A 39 14.977 -3.244 -6.184 1.00 0.00 C ATOM 504 O CYS A 39 16.015 -2.926 -6.765 1.00 0.00 O ATOM 505 CB CYS A 39 13.428 -5.076 -6.896 1.00 0.00 C ATOM 506 SG CYS A 39 12.278 -5.551 -5.565 1.00 0.00 S ATOM 0 H CYS A 39 14.561 -3.640 -8.885 1.00 0.00 H new ATOM 0 HA CYS A 39 12.877 -3.032 -6.525 1.00 0.00 H new ATOM 0 HB2 CYS A 39 13.018 -5.405 -7.851 1.00 0.00 H new ATOM 0 HB3 CYS A 39 14.370 -5.606 -6.754 1.00 0.00 H new ATOM 511 N ARG A 40 14.883 -3.322 -4.861 1.00 0.00 N ATOM 512 CA ARG A 40 16.020 -3.032 -3.996 1.00 0.00 C ATOM 513 C ARG A 40 17.179 -3.982 -4.283 1.00 0.00 C ATOM 514 O ARG A 40 17.114 -5.169 -3.963 1.00 0.00 O ATOM 515 CB ARG A 40 15.610 -3.139 -2.526 1.00 0.00 C ATOM 516 CG ARG A 40 14.441 -2.243 -2.152 1.00 0.00 C ATOM 517 CD ARG A 40 14.881 -0.797 -1.977 1.00 0.00 C ATOM 518 NE ARG A 40 15.749 -0.627 -0.815 1.00 0.00 N ATOM 519 CZ ARG A 40 17.075 -0.597 -0.887 1.00 0.00 C ATOM 520 NH1 ARG A 40 17.682 -0.725 -2.059 1.00 0.00 N ATOM 521 NH2 ARG A 40 17.797 -0.437 0.215 1.00 0.00 N ATOM 0 H ARG A 40 14.031 -3.584 -4.365 1.00 0.00 H new ATOM 0 HA ARG A 40 16.349 -2.013 -4.201 1.00 0.00 H new ATOM 0 HB2 ARG A 40 15.349 -4.174 -2.305 1.00 0.00 H new ATOM 0 HB3 ARG A 40 16.466 -2.886 -1.900 1.00 0.00 H new ATOM 0 HG2 ARG A 40 13.675 -2.300 -2.925 1.00 0.00 H new ATOM 0 HG3 ARG A 40 13.988 -2.601 -1.228 1.00 0.00 H new ATOM 0 HD2 ARG A 40 15.406 -0.467 -2.873 1.00 0.00 H new ATOM 0 HD3 ARG A 40 14.002 -0.161 -1.870 1.00 0.00 H new ATOM 0 HE ARG A 40 15.313 -0.526 0.102 1.00 0.00 H new ATOM 0 HH11 ARG A 40 17.130 -0.847 -2.908 1.00 0.00 H new ATOM 0 HH12 ARG A 40 18.700 -0.702 -2.111 1.00 0.00 H new ATOM 0 HH21 ARG A 40 17.334 -0.337 1.118 1.00 0.00 H new ATOM 0 HH22 ARG A 40 18.815 -0.414 0.159 1.00 0.00 H new ATOM 535 N ILE A 41 18.236 -3.451 -4.887 1.00 0.00 N ATOM 536 CA ILE A 41 19.409 -4.252 -5.216 1.00 0.00 C ATOM 537 C ILE A 41 20.461 -4.164 -4.116 1.00 0.00 C ATOM 538 O ILE A 41 20.941 -5.181 -3.618 1.00 0.00 O ATOM 539 CB ILE A 41 20.038 -3.808 -6.549 1.00 0.00 C ATOM 540 CG1 ILE A 41 19.020 -3.932 -7.685 1.00 0.00 C ATOM 541 CG2 ILE A 41 21.279 -4.634 -6.851 1.00 0.00 C ATOM 542 CD1 ILE A 41 19.564 -3.514 -9.033 1.00 0.00 C ATOM 0 H ILE A 41 18.305 -2.470 -5.159 1.00 0.00 H new ATOM 0 HA ILE A 41 19.070 -5.284 -5.310 1.00 0.00 H new ATOM 0 HB ILE A 41 20.334 -2.762 -6.463 1.00 0.00 H new ATOM 0 HG12 ILE A 41 18.679 -4.965 -7.745 1.00 0.00 H new ATOM 0 HG13 ILE A 41 18.148 -3.322 -7.449 1.00 0.00 H new ATOM 0 HG21 ILE A 41 21.712 -4.308 -7.797 1.00 0.00 H new ATOM 0 HG22 ILE A 41 22.009 -4.500 -6.052 1.00 0.00 H new ATOM 0 HG23 ILE A 41 21.007 -5.687 -6.921 1.00 0.00 H new ATOM 0 HD11 ILE A 41 18.788 -3.628 -9.790 1.00 0.00 H new ATOM 0 HD12 ILE A 41 19.879 -2.471 -8.991 1.00 0.00 H new ATOM 0 HD13 ILE A 41 20.418 -4.141 -9.291 1.00 0.00 H new ATOM 554 N GLY A 42 20.816 -2.939 -3.740 1.00 0.00 N ATOM 555 CA GLY A 42 21.808 -2.739 -2.700 1.00 0.00 C ATOM 556 C GLY A 42 21.665 -1.396 -2.012 1.00 0.00 C ATOM 557 O GLY A 42 21.180 -1.319 -0.883 1.00 0.00 O ATOM 0 H GLY A 42 20.434 -2.081 -4.138 1.00 0.00 H new ATOM 0 HA2 GLY A 42 21.719 -3.534 -1.960 1.00 0.00 H new ATOM 0 HA3 GLY A 42 22.805 -2.817 -3.133 1.00 0.00 H new