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= -8.11! C(o=-8.1!,f=-7.7!) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 99 N CYS A 8 14.433 4.739 -9.843 1.00 0.00 N ATOM 100 CA CYS A 8 15.309 3.779 -10.505 1.00 0.00 C ATOM 101 C CYS A 8 16.660 4.409 -10.830 1.00 0.00 C ATOM 102 O CYS A 8 16.734 5.417 -11.531 1.00 0.00 O ATOM 103 CB CYS A 8 14.654 3.259 -11.787 1.00 0.00 C ATOM 104 SG CYS A 8 13.337 2.033 -11.504 1.00 0.00 S ATOM 0 HA CYS A 8 15.472 2.944 -9.824 1.00 0.00 H new ATOM 0 HB2 CYS A 8 14.238 4.103 -12.338 1.00 0.00 H new ATOM 0 HB3 CYS A 8 15.422 2.813 -12.419 1.00 0.00 H new ATOM 109 N GLY A 9 17.727 3.806 -10.315 1.00 0.00 N ATOM 110 CA GLY A 9 19.061 4.321 -10.561 1.00 0.00 C ATOM 111 C GLY A 9 19.326 5.621 -9.827 1.00 0.00 C ATOM 112 O GLY A 9 20.092 6.462 -10.296 1.00 0.00 O ATOM 0 H GLY A 9 17.691 2.970 -9.732 1.00 0.00 H new ATOM 0 HA2 GLY A 9 19.796 3.578 -10.254 1.00 0.00 H new ATOM 0 HA3 GLY A 9 19.195 4.478 -11.631 1.00 0.00 H new ATOM 116 N SER A 10 18.688 5.787 -8.672 1.00 0.00 N ATOM 117 CA SER A 10 18.854 6.996 -7.875 1.00 0.00 C ATOM 118 C SER A 10 19.461 6.670 -6.514 1.00 0.00 C ATOM 119 O SER A 10 19.941 7.555 -5.807 1.00 0.00 O ATOM 120 CB SER A 10 17.508 7.699 -7.690 1.00 0.00 C ATOM 121 OG SER A 10 17.687 9.073 -7.393 1.00 0.00 O ATOM 0 H SER A 10 18.052 5.099 -8.268 1.00 0.00 H new ATOM 0 HA SER A 10 19.534 7.662 -8.407 1.00 0.00 H new ATOM 0 HB2 SER A 10 16.912 7.594 -8.597 1.00 0.00 H new ATOM 0 HB3 SER A 10 16.951 7.219 -6.885 1.00 0.00 H new ATOM 0 HG SER A 10 16.812 9.500 -7.281 1.00 0.00 H new ATOM 127 N GLY A 11 19.437 5.390 -6.153 1.00 0.00 N ATOM 128 CA GLY A 11 19.987 4.968 -4.878 1.00 0.00 C ATOM 129 C GLY A 11 20.409 3.512 -4.882 1.00 0.00 C ATOM 130 O GLY A 11 21.566 3.195 -5.157 1.00 0.00 O ATOM 0 H GLY A 11 19.046 4.638 -6.721 1.00 0.00 H new ATOM 0 HA2 GLY A 11 20.847 5.592 -4.632 1.00 0.00 H new ATOM 0 HA3 GLY A 11 19.245 5.126 -4.096 1.00 0.00 H new ATOM 134 N GLY A 12 19.469 2.624 -4.575 1.00 0.00 N ATOM 135 CA GLY A 12 19.770 1.204 -4.548 1.00 0.00 C ATOM 136 C GLY A 12 19.088 0.446 -5.670 1.00 0.00 C ATOM 137 O GLY A 12 19.355 -0.737 -5.879 1.00 0.00 O ATOM 0 H GLY A 12 18.504 2.862 -4.344 1.00 0.00 H new ATOM 0 HA2 GLY A 12 20.848 1.063 -4.621 1.00 0.00 H new ATOM 0 HA3 GLY A 12 19.458 0.788 -3.590 1.00 0.00 H new ATOM 141 N TRP A 13 18.205 1.127 -6.390 1.00 0.00 N ATOM 142 CA TRP A 13 17.481 0.509 -7.495 1.00 0.00 C ATOM 143 C TRP A 13 18.288 0.589 -8.787 1.00 0.00 C ATOM 144 O TRP A 13 18.848 1.634 -9.116 1.00 0.00 O ATOM 145 CB TRP A 13 16.123 1.187 -7.685 1.00 0.00 C ATOM 146 CG TRP A 13 15.426 1.492 -6.394 1.00 0.00 C ATOM 147 CD1 TRP A 13 15.458 2.670 -5.704 1.00 0.00 C ATOM 148 CD2 TRP A 13 14.596 0.604 -5.638 1.00 0.00 C ATOM 149 NE1 TRP A 13 14.697 2.567 -4.564 1.00 0.00 N ATOM 150 CE2 TRP A 13 14.157 1.310 -4.501 1.00 0.00 C ATOM 151 CE3 TRP A 13 14.178 -0.719 -5.811 1.00 0.00 C ATOM 152 CZ2 TRP A 13 13.323 0.737 -3.544 1.00 0.00 C ATOM 153 CZ3 TRP A 13 13.351 -1.286 -4.861 1.00 0.00 C ATOM 154 CH2 TRP A 13 12.930 -0.559 -3.740 1.00 0.00 C ATOM 0 H TRP A 13 17.973 2.107 -6.229 1.00 0.00 H new ATOM 0 HA TRP A 13 17.324 -0.542 -7.251 1.00 0.00 H new ATOM 0 HB2 TRP A 13 16.262 2.113 -8.242 1.00 0.00 H new ATOM 0 HB3 TRP A 13 15.485 0.543 -8.291 1.00 0.00 H new ATOM 0 HD1 TRP A 13 16.001 3.552 -6.009 1.00 0.00 H new ATOM 0 HE1 TRP A 13 14.557 3.307 -3.876 1.00 0.00 H new ATOM 0 HE3 TRP A 13 14.496 -1.288 -6.672 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 12.998 1.295 -2.678 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 13.023 -2.308 -4.985 1.00 0.00 H new ATOM 0 HH2 TRP A 13 12.282 -1.031 -3.016 1.00 0.00 H new ATOM 165 N GLY A 14 18.342 -0.522 -9.515 1.00 0.00 N ATOM 166 CA GLY A 14 19.083 -0.555 -10.763 1.00 0.00 C ATOM 167 C GLY A 14 18.568 0.454 -11.770 1.00 0.00 C ATOM 168 O GLY A 14 17.751 1.318 -11.453 1.00 0.00 O ATOM 0 H GLY A 14 17.886 -1.399 -9.263 1.00 0.00 H new ATOM 0 HA2 GLY A 14 20.136 -0.358 -10.562 1.00 0.00 H new ATOM 0 HA3 GLY A 14 19.022 -1.555 -11.192 1.00 0.00 H new ATOM 172 N PRO A 15 19.053 0.351 -13.017 1.00 0.00 N ATOM 173 CA PRO A 15 18.651 1.255 -14.099 1.00 0.00 C ATOM 174 C PRO A 15 17.207 1.030 -14.536 1.00 0.00 C ATOM 175 O PRO A 15 16.391 1.952 -14.518 1.00 0.00 O ATOM 176 CB PRO A 15 19.615 0.900 -15.234 1.00 0.00 C ATOM 177 CG PRO A 15 20.017 -0.508 -14.963 1.00 0.00 C ATOM 178 CD PRO A 15 20.029 -0.655 -13.466 1.00 0.00 C ATOM 0 HA PRO A 15 18.696 2.301 -13.795 1.00 0.00 H new ATOM 0 HB2 PRO A 15 19.133 0.994 -16.207 1.00 0.00 H new ATOM 0 HB3 PRO A 15 20.479 1.564 -15.242 1.00 0.00 H new ATOM 0 HG2 PRO A 15 19.317 -1.208 -15.418 1.00 0.00 H new ATOM 0 HG3 PRO A 15 21.000 -0.721 -15.384 1.00 0.00 H new ATOM 0 HD2 PRO A 15 19.740 -1.660 -13.159 1.00 0.00 H new ATOM 0 HD3 PRO A 15 21.019 -0.467 -13.052 1.00 0.00 H new ATOM 186 N CYS A 16 16.898 -0.201 -14.928 1.00 0.00 N ATOM 187 CA CYS A 16 15.553 -0.548 -15.371 1.00 0.00 C ATOM 188 C CYS A 16 15.420 -2.054 -15.578 1.00 0.00 C ATOM 189 O CYS A 16 16.186 -2.659 -16.330 1.00 0.00 O ATOM 190 CB CYS A 16 15.214 0.188 -16.668 1.00 0.00 C ATOM 191 SG CYS A 16 14.107 1.617 -16.444 1.00 0.00 S ATOM 0 H CYS A 16 17.561 -0.976 -14.948 1.00 0.00 H new ATOM 0 HA CYS A 16 14.852 -0.242 -14.594 1.00 0.00 H new ATOM 0 HB2 CYS A 16 16.139 0.528 -17.133 1.00 0.00 H new ATOM 0 HB3 CYS A 16 14.749 -0.514 -17.360 1.00 0.00 H new ATOM 196 N LEU A 17 14.443 -2.654 -14.907 1.00 0.00 N ATOM 197 CA LEU A 17 14.208 -4.090 -15.018 1.00 0.00 C ATOM 198 C LEU A 17 12.751 -4.378 -15.363 1.00 0.00 C ATOM 199 O LEU A 17 11.829 -3.732 -14.864 1.00 0.00 O ATOM 200 CB LEU A 17 14.583 -4.790 -13.710 1.00 0.00 C ATOM 201 CG LEU A 17 14.190 -6.263 -13.601 1.00 0.00 C ATOM 202 CD1 LEU A 17 15.385 -7.157 -13.894 1.00 0.00 C ATOM 203 CD2 LEU A 17 13.623 -6.563 -12.221 1.00 0.00 C ATOM 0 H LEU A 17 13.801 -2.169 -14.280 1.00 0.00 H new ATOM 0 HA LEU A 17 14.835 -4.475 -15.822 1.00 0.00 H new ATOM 0 HB2 LEU A 17 15.662 -4.712 -13.576 1.00 0.00 H new ATOM 0 HB3 LEU A 17 14.119 -4.249 -12.886 1.00 0.00 H new ATOM 0 HG LEU A 17 13.418 -6.469 -14.342 1.00 0.00 H new ATOM 0 HD11 LEU A 17 15.086 -8.202 -13.812 1.00 0.00 H new ATOM 0 HD12 LEU A 17 15.747 -6.961 -14.903 1.00 0.00 H new ATOM 0 HD13 LEU A 17 16.179 -6.949 -13.177 1.00 0.00 H new ATOM 0 HD21 LEU A 17 13.349 -7.616 -12.161 1.00 0.00 H new ATOM 0 HD22 LEU A 17 14.374 -6.340 -11.463 1.00 0.00 H new ATOM 0 HD23 LEU A 17 12.740 -5.948 -12.049 1.00 0.00 H new ATOM 215 N PRO A 18 12.535 -5.374 -16.235 1.00 0.00 N ATOM 216 CA PRO A 18 11.191 -5.774 -16.663 1.00 0.00 C ATOM 217 C PRO A 18 10.403 -6.449 -15.547 1.00 0.00 C ATOM 218 O PRO A 18 10.864 -7.424 -14.951 1.00 0.00 O ATOM 219 CB PRO A 18 11.461 -6.762 -17.801 1.00 0.00 C ATOM 220 CG PRO A 18 12.817 -7.307 -17.516 1.00 0.00 C ATOM 221 CD PRO A 18 13.586 -6.188 -16.869 1.00 0.00 C ATOM 0 HA PRO A 18 10.586 -4.917 -16.958 1.00 0.00 H new ATOM 0 HB2 PRO A 18 10.713 -7.554 -17.823 1.00 0.00 H new ATOM 0 HB3 PRO A 18 11.429 -6.266 -18.771 1.00 0.00 H new ATOM 0 HG2 PRO A 18 12.759 -8.173 -16.856 1.00 0.00 H new ATOM 0 HG3 PRO A 18 13.305 -7.637 -18.433 1.00 0.00 H new ATOM 0 HD2 PRO A 18 14.301 -6.563 -16.136 1.00 0.00 H new ATOM 0 HD3 PRO A 18 14.152 -5.613 -17.602 1.00 0.00 H new ATOM 229 N ILE A 19 9.214 -5.926 -15.268 1.00 0.00 N ATOM 230 CA ILE A 19 8.362 -6.481 -14.223 1.00 0.00 C ATOM 231 C ILE A 19 8.066 -7.955 -14.480 1.00 0.00 C ATOM 232 O ILE A 19 7.700 -8.694 -13.566 1.00 0.00 O ATOM 233 CB ILE A 19 7.031 -5.713 -14.116 1.00 0.00 C ATOM 234 CG1 ILE A 19 7.293 -4.214 -13.962 1.00 0.00 C ATOM 235 CG2 ILE A 19 6.211 -6.236 -12.946 1.00 0.00 C ATOM 236 CD1 ILE A 19 6.030 -3.385 -13.878 1.00 0.00 C ATOM 0 H ILE A 19 8.819 -5.119 -15.751 1.00 0.00 H new ATOM 0 HA ILE A 19 8.907 -6.381 -13.284 1.00 0.00 H new ATOM 0 HB ILE A 19 6.462 -5.871 -15.033 1.00 0.00 H new ATOM 0 HG12 ILE A 19 7.887 -4.048 -13.064 1.00 0.00 H new ATOM 0 HG13 ILE A 19 7.889 -3.869 -14.807 1.00 0.00 H new ATOM 0 HG21 ILE A 19 5.273 -5.684 -12.883 1.00 0.00 H new ATOM 0 HG22 ILE A 19 5.999 -7.295 -13.095 1.00 0.00 H new ATOM 0 HG23 ILE A 19 6.772 -6.105 -12.021 1.00 0.00 H new ATOM 0 HD11 ILE A 19 6.292 -2.333 -13.770 1.00 0.00 H new ATOM 0 HD12 ILE A 19 5.444 -3.521 -14.787 1.00 0.00 H new ATOM 0 HD13 ILE A 19 5.443 -3.703 -13.017 1.00 0.00 H new ATOM 248 N VAL A 20 8.229 -8.377 -15.730 1.00 0.00 N ATOM 249 CA VAL A 20 7.983 -9.763 -16.107 1.00 0.00 C ATOM 250 C VAL A 20 8.863 -10.715 -15.305 1.00 0.00 C ATOM 251 O VAL A 20 8.548 -11.896 -15.161 1.00 0.00 O ATOM 252 CB VAL A 20 8.236 -9.990 -17.609 1.00 0.00 C ATOM 253 CG1 VAL A 20 9.724 -9.927 -17.916 1.00 0.00 C ATOM 254 CG2 VAL A 20 7.647 -11.320 -18.053 1.00 0.00 C ATOM 0 H VAL A 20 8.531 -7.778 -16.499 1.00 0.00 H new ATOM 0 HA VAL A 20 6.935 -9.969 -15.888 1.00 0.00 H new ATOM 0 HB VAL A 20 7.741 -9.195 -18.167 1.00 0.00 H new ATOM 0 HG11 VAL A 20 9.883 -10.090 -18.982 1.00 0.00 H new ATOM 0 HG12 VAL A 20 10.112 -8.947 -17.637 1.00 0.00 H new ATOM 0 HG13 VAL A 20 10.245 -10.699 -17.350 1.00 0.00 H new ATOM 0 HG21 VAL A 20 7.835 -11.464 -19.117 1.00 0.00 H new ATOM 0 HG22 VAL A 20 8.111 -12.130 -17.490 1.00 0.00 H new ATOM 0 HG23 VAL A 20 6.572 -11.321 -17.871 1.00 0.00 H new ATOM 264 N ASP A 21 9.969 -10.194 -14.786 1.00 0.00 N ATOM 265 CA ASP A 21 10.896 -10.997 -13.997 1.00 0.00 C ATOM 266 C ASP A 21 10.925 -10.525 -12.546 1.00 0.00 C ATOM 267 O ASP A 21 11.603 -11.114 -11.704 1.00 0.00 O ATOM 268 CB ASP A 21 12.301 -10.929 -14.596 1.00 0.00 C ATOM 269 CG ASP A 21 12.637 -12.154 -15.424 1.00 0.00 C ATOM 270 OD1 ASP A 21 12.144 -12.251 -16.567 1.00 0.00 O ATOM 271 OD2 ASP A 21 13.392 -13.017 -14.928 1.00 0.00 O ATOM 0 H ASP A 21 10.246 -9.219 -14.897 1.00 0.00 H new ATOM 0 HA ASP A 21 10.551 -12.031 -14.018 1.00 0.00 H new ATOM 0 HB2 ASP A 21 12.384 -10.039 -15.219 1.00 0.00 H new ATOM 0 HB3 ASP A 21 13.031 -10.825 -13.793 1.00 0.00 H new ATOM 276 N LEU A 22 10.186 -9.458 -12.262 1.00 0.00 N ATOM 277 CA LEU A 22 10.128 -8.905 -10.913 1.00 0.00 C ATOM 278 C LEU A 22 9.928 -10.009 -9.880 1.00 0.00 C ATOM 279 O LEU A 22 9.429 -11.090 -10.199 1.00 0.00 O ATOM 280 CB LEU A 22 8.996 -7.882 -10.808 1.00 0.00 C ATOM 281 CG LEU A 22 9.337 -6.572 -10.097 1.00 0.00 C ATOM 282 CD1 LEU A 22 10.090 -5.638 -11.031 1.00 0.00 C ATOM 283 CD2 LEU A 22 8.074 -5.903 -9.575 1.00 0.00 C ATOM 0 H LEU A 22 9.619 -8.959 -12.947 1.00 0.00 H new ATOM 0 HA LEU A 22 11.077 -8.410 -10.709 1.00 0.00 H new ATOM 0 HB2 LEU A 22 8.652 -7.646 -11.815 1.00 0.00 H new ATOM 0 HB3 LEU A 22 8.160 -8.348 -10.287 1.00 0.00 H new ATOM 0 HG LEU A 22 9.981 -6.800 -9.247 1.00 0.00 H new ATOM 0 HD11 LEU A 22 10.324 -4.711 -10.508 1.00 0.00 H new ATOM 0 HD12 LEU A 22 11.015 -6.115 -11.355 1.00 0.00 H new ATOM 0 HD13 LEU A 22 9.472 -5.417 -11.901 1.00 0.00 H new ATOM 0 HD21 LEU A 22 8.337 -4.972 -9.072 1.00 0.00 H new ATOM 0 HD22 LEU A 22 7.405 -5.689 -10.408 1.00 0.00 H new ATOM 0 HD23 LEU A 22 7.575 -6.568 -8.870 1.00 0.00 H new ATOM 295 N LEU A 23 10.319 -9.731 -8.641 1.00 0.00 N ATOM 296 CA LEU A 23 10.181 -10.700 -7.560 1.00 0.00 C ATOM 297 C LEU A 23 9.685 -10.026 -6.285 1.00 0.00 C ATOM 298 O LEU A 23 9.229 -10.692 -5.354 1.00 0.00 O ATOM 299 CB LEU A 23 11.518 -11.394 -7.296 1.00 0.00 C ATOM 300 CG LEU A 23 11.659 -12.088 -5.941 1.00 0.00 C ATOM 301 CD1 LEU A 23 12.569 -13.301 -6.054 1.00 0.00 C ATOM 302 CD2 LEU A 23 12.190 -11.115 -4.897 1.00 0.00 C ATOM 0 H LEU A 23 10.734 -8.843 -8.360 1.00 0.00 H new ATOM 0 HA LEU A 23 9.446 -11.445 -7.865 1.00 0.00 H new ATOM 0 HB2 LEU A 23 11.681 -12.134 -8.079 1.00 0.00 H new ATOM 0 HB3 LEU A 23 12.313 -10.654 -7.387 1.00 0.00 H new ATOM 0 HG LEU A 23 10.673 -12.428 -5.624 1.00 0.00 H new ATOM 0 HD11 LEU A 23 12.657 -13.782 -5.080 1.00 0.00 H new ATOM 0 HD12 LEU A 23 12.148 -14.007 -6.770 1.00 0.00 H new ATOM 0 HD13 LEU A 23 13.556 -12.985 -6.393 1.00 0.00 H new ATOM 0 HD21 LEU A 23 12.284 -11.625 -3.939 1.00 0.00 H new ATOM 0 HD22 LEU A 23 13.167 -10.744 -5.208 1.00 0.00 H new ATOM 0 HD23 LEU A 23 11.500 -10.278 -4.796 1.00 0.00 H new ATOM 314 N CYS A 24 9.775 -8.701 -6.248 1.00 0.00 N ATOM 315 CA CYS A 24 9.334 -7.935 -5.089 1.00 0.00 C ATOM 316 C CYS A 24 7.997 -7.253 -5.364 1.00 0.00 C ATOM 317 O CYS A 24 7.509 -7.255 -6.494 1.00 0.00 O ATOM 318 CB CYS A 24 10.385 -6.889 -4.713 1.00 0.00 C ATOM 319 SG CYS A 24 12.038 -7.212 -5.408 1.00 0.00 S ATOM 0 H CYS A 24 10.150 -8.135 -7.009 1.00 0.00 H new ATOM 0 HA CYS A 24 9.205 -8.626 -4.256 1.00 0.00 H new ATOM 0 HB2 CYS A 24 10.045 -5.910 -5.052 1.00 0.00 H new ATOM 0 HB3 CYS A 24 10.462 -6.841 -3.627 1.00 0.00 H new ATOM 324 N ILE A 25 7.411 -6.671 -4.323 1.00 0.00 N ATOM 325 CA ILE A 25 6.132 -5.984 -4.452 1.00 0.00 C ATOM 326 C ILE A 25 6.258 -4.512 -4.076 1.00 0.00 C ATOM 327 O ILE A 25 5.606 -3.651 -4.667 1.00 0.00 O ATOM 328 CB ILE A 25 5.051 -6.637 -3.571 1.00 0.00 C ATOM 329 CG1 ILE A 25 4.952 -8.134 -3.873 1.00 0.00 C ATOM 330 CG2 ILE A 25 3.708 -5.957 -3.790 1.00 0.00 C ATOM 331 CD1 ILE A 25 4.018 -8.877 -2.943 1.00 0.00 C ATOM 0 H ILE A 25 7.802 -6.662 -3.381 1.00 0.00 H new ATOM 0 HA ILE A 25 5.835 -6.065 -5.498 1.00 0.00 H new ATOM 0 HB ILE A 25 5.332 -6.514 -2.525 1.00 0.00 H new ATOM 0 HG12 ILE A 25 4.612 -8.268 -4.900 1.00 0.00 H new ATOM 0 HG13 ILE A 25 5.946 -8.576 -3.807 1.00 0.00 H new ATOM 0 HG21 ILE A 25 2.954 -6.430 -3.161 1.00 0.00 H new ATOM 0 HG22 ILE A 25 3.788 -4.901 -3.530 1.00 0.00 H new ATOM 0 HG23 ILE A 25 3.418 -6.052 -4.837 1.00 0.00 H new ATOM 0 HD11 ILE A 25 3.997 -9.932 -3.215 1.00 0.00 H new ATOM 0 HD12 ILE A 25 4.369 -8.774 -1.916 1.00 0.00 H new ATOM 0 HD13 ILE A 25 3.014 -8.461 -3.027 1.00 0.00 H new ATOM 343 N VAL A 26 7.103 -4.229 -3.089 1.00 0.00 N ATOM 344 CA VAL A 26 7.318 -2.860 -2.635 1.00 0.00 C ATOM 345 C VAL A 26 8.448 -2.194 -3.412 1.00 0.00 C ATOM 346 O VAL A 26 8.959 -1.148 -3.011 1.00 0.00 O ATOM 347 CB VAL A 26 7.646 -2.813 -1.131 1.00 0.00 C ATOM 348 CG1 VAL A 26 7.502 -1.396 -0.597 1.00 0.00 C ATOM 349 CG2 VAL A 26 6.754 -3.775 -0.361 1.00 0.00 C ATOM 0 H VAL A 26 7.650 -4.930 -2.589 1.00 0.00 H new ATOM 0 HA VAL A 26 6.390 -2.318 -2.814 1.00 0.00 H new ATOM 0 HB VAL A 26 8.681 -3.124 -0.993 1.00 0.00 H new ATOM 0 HG11 VAL A 26 7.738 -1.382 0.467 1.00 0.00 H new ATOM 0 HG12 VAL A 26 8.187 -0.735 -1.129 1.00 0.00 H new ATOM 0 HG13 VAL A 26 6.478 -1.053 -0.746 1.00 0.00 H new ATOM 0 HG21 VAL A 26 7.000 -3.729 0.700 1.00 0.00 H new ATOM 0 HG22 VAL A 26 5.710 -3.497 -0.504 1.00 0.00 H new ATOM 0 HG23 VAL A 26 6.913 -4.790 -0.726 1.00 0.00 H new ATOM 359 N HIS A 27 8.833 -2.807 -4.527 1.00 0.00 N ATOM 360 CA HIS A 27 9.903 -2.273 -5.362 1.00 0.00 C ATOM 361 C HIS A 27 9.586 -0.848 -5.806 1.00 0.00 C ATOM 362 O HIS A 27 8.616 -0.245 -5.346 1.00 0.00 O ATOM 363 CB HIS A 27 10.118 -3.165 -6.585 1.00 0.00 C ATOM 364 CG HIS A 27 9.098 -2.960 -7.662 1.00 0.00 C ATOM 365 ND1 HIS A 27 9.405 -2.994 -9.006 1.00 0.00 N ATOM 366 CD2 HIS A 27 7.768 -2.720 -7.588 1.00 0.00 C ATOM 367 CE1 HIS A 27 8.309 -2.781 -9.712 1.00 0.00 C ATOM 368 NE2 HIS A 27 7.301 -2.613 -8.875 1.00 0.00 N ATOM 0 H HIS A 27 8.420 -3.673 -4.873 1.00 0.00 H new ATOM 0 HA HIS A 27 10.818 -2.255 -4.770 1.00 0.00 H new ATOM 0 HB2 HIS A 27 11.110 -2.974 -6.994 1.00 0.00 H new ATOM 0 HB3 HIS A 27 10.098 -4.209 -6.271 1.00 0.00 H new ATOM 0 HD2 HIS A 27 7.183 -2.629 -6.685 1.00 0.00 H new ATOM 0 HE1 HIS A 27 8.248 -2.750 -10.790 1.00 0.00 H new ATOM 0 HE2 HIS A 27 6.333 -2.433 -9.141 1.00 0.00 H new ATOM 376 N VAL A 28 10.410 -0.315 -6.703 1.00 0.00 N ATOM 377 CA VAL A 28 10.217 1.038 -7.209 1.00 0.00 C ATOM 378 C VAL A 28 10.087 1.043 -8.728 1.00 0.00 C ATOM 379 O VAL A 28 10.766 0.287 -9.424 1.00 0.00 O ATOM 380 CB VAL A 28 11.381 1.961 -6.801 1.00 0.00 C ATOM 381 CG1 VAL A 28 11.422 3.194 -7.691 1.00 0.00 C ATOM 382 CG2 VAL A 28 11.261 2.355 -5.337 1.00 0.00 C ATOM 0 H VAL A 28 11.218 -0.800 -7.094 1.00 0.00 H new ATOM 0 HA VAL A 28 9.294 1.413 -6.767 1.00 0.00 H new ATOM 0 HB VAL A 28 12.316 1.416 -6.932 1.00 0.00 H new ATOM 0 HG11 VAL A 28 12.251 3.834 -7.388 1.00 0.00 H new ATOM 0 HG12 VAL A 28 11.560 2.889 -8.729 1.00 0.00 H new ATOM 0 HG13 VAL A 28 10.485 3.743 -7.595 1.00 0.00 H new ATOM 0 HG21 VAL A 28 12.092 3.007 -5.066 1.00 0.00 H new ATOM 0 HG22 VAL A 28 10.320 2.881 -5.178 1.00 0.00 H new ATOM 0 HG23 VAL A 28 11.285 1.460 -4.716 1.00 0.00 H new ATOM 392 N THR A 29 9.210 1.902 -9.239 1.00 0.00 N ATOM 393 CA THR A 29 8.989 2.006 -10.675 1.00 0.00 C ATOM 394 C THR A 29 8.976 3.462 -11.126 1.00 0.00 C ATOM 395 O THR A 29 8.145 3.863 -11.941 1.00 0.00 O ATOM 396 CB THR A 29 7.663 1.340 -11.090 1.00 0.00 C ATOM 397 OG1 THR A 29 6.687 1.508 -10.056 1.00 0.00 O ATOM 398 CG2 THR A 29 7.865 -0.142 -11.368 1.00 0.00 C ATOM 0 H THR A 29 8.641 2.536 -8.678 1.00 0.00 H new ATOM 0 HA THR A 29 9.815 1.486 -11.160 1.00 0.00 H new ATOM 0 HB THR A 29 7.311 1.819 -12.003 1.00 0.00 H new ATOM 0 HG1 THR A 29 5.846 1.084 -10.328 1.00 0.00 H new ATOM 0 HG21 THR A 29 6.915 -0.590 -11.659 1.00 0.00 H new ATOM 0 HG22 THR A 29 8.587 -0.266 -12.175 1.00 0.00 H new ATOM 0 HG23 THR A 29 8.238 -0.633 -10.469 1.00 0.00 H new ATOM 406 N VAL A 30 9.903 4.250 -10.591 1.00 0.00 N ATOM 407 CA VAL A 30 9.999 5.663 -10.939 1.00 0.00 C ATOM 408 C VAL A 30 11.233 5.935 -11.792 1.00 0.00 C ATOM 409 O VAL A 30 12.303 5.377 -11.551 1.00 0.00 O ATOM 410 CB VAL A 30 10.052 6.549 -9.681 1.00 0.00 C ATOM 411 CG1 VAL A 30 9.843 8.010 -10.048 1.00 0.00 C ATOM 412 CG2 VAL A 30 9.017 6.093 -8.664 1.00 0.00 C ATOM 0 H VAL A 30 10.598 3.934 -9.915 1.00 0.00 H new ATOM 0 HA VAL A 30 9.104 5.910 -11.510 1.00 0.00 H new ATOM 0 HB VAL A 30 11.039 6.450 -9.230 1.00 0.00 H new ATOM 0 HG11 VAL A 30 9.884 8.621 -9.146 1.00 0.00 H new ATOM 0 HG12 VAL A 30 10.626 8.328 -10.737 1.00 0.00 H new ATOM 0 HG13 VAL A 30 8.870 8.130 -10.524 1.00 0.00 H new ATOM 0 HG21 VAL A 30 9.069 6.730 -7.781 1.00 0.00 H new ATOM 0 HG22 VAL A 30 8.021 6.161 -9.103 1.00 0.00 H new ATOM 0 HG23 VAL A 30 9.218 5.061 -8.378 1.00 0.00 H new ATOM 422 N GLY A 31 11.077 6.799 -12.791 1.00 0.00 N ATOM 423 CA GLY A 31 12.187 7.131 -13.665 1.00 0.00 C ATOM 424 C GLY A 31 12.371 6.120 -14.778 1.00 0.00 C ATOM 425 O GLY A 31 13.184 6.320 -15.681 1.00 0.00 O ATOM 0 H GLY A 31 10.202 7.275 -13.010 1.00 0.00 H new ATOM 0 HA2 GLY A 31 12.022 8.117 -14.098 1.00 0.00 H new ATOM 0 HA3 GLY A 31 13.103 7.190 -13.077 1.00 0.00 H new ATOM 429 N CYS A 32 11.616 5.028 -14.715 1.00 0.00 N ATOM 430 CA CYS A 32 11.701 3.979 -15.724 1.00 0.00 C ATOM 431 C CYS A 32 10.563 4.103 -16.734 1.00 0.00 C ATOM 432 O CYS A 32 9.741 5.015 -16.649 1.00 0.00 O ATOM 433 CB CYS A 32 11.662 2.601 -15.062 1.00 0.00 C ATOM 434 SG CYS A 32 13.304 1.928 -14.650 1.00 0.00 S ATOM 0 H CYS A 32 10.938 4.847 -13.975 1.00 0.00 H new ATOM 0 HA CYS A 32 12.647 4.094 -16.253 1.00 0.00 H new ATOM 0 HB2 CYS A 32 11.068 2.664 -14.150 1.00 0.00 H new ATOM 0 HB3 CYS A 32 11.152 1.904 -15.727 1.00 0.00 H new ATOM 439 N SER A 33 10.523 3.178 -17.687 1.00 0.00 N ATOM 440 CA SER A 33 9.489 3.184 -18.715 1.00 0.00 C ATOM 441 C SER A 33 8.250 2.428 -18.244 1.00 0.00 C ATOM 442 O SER A 33 8.347 1.469 -17.481 1.00 0.00 O ATOM 443 CB SER A 33 10.020 2.561 -20.007 1.00 0.00 C ATOM 444 OG SER A 33 10.555 3.551 -20.869 1.00 0.00 O ATOM 0 H SER A 33 11.195 2.415 -17.769 1.00 0.00 H new ATOM 0 HA SER A 33 9.210 4.220 -18.908 1.00 0.00 H new ATOM 0 HB2 SER A 33 10.789 1.826 -19.770 1.00 0.00 H new ATOM 0 HB3 SER A 33 9.216 2.028 -20.515 1.00 0.00 H new ATOM 0 HG SER A 33 10.889 3.127 -21.687 1.00 0.00 H new ATOM 450 N GLY A 34 7.084 2.869 -18.707 1.00 0.00 N ATOM 451 CA GLY A 34 5.842 2.224 -18.323 1.00 0.00 C ATOM 452 C GLY A 34 5.847 0.736 -18.616 1.00 0.00 C ATOM 453 O GLY A 34 5.661 0.321 -19.759 1.00 0.00 O ATOM 0 H GLY A 34 6.978 3.661 -19.341 1.00 0.00 H new ATOM 0 HA2 GLY A 34 5.669 2.381 -17.258 1.00 0.00 H new ATOM 0 HA3 GLY A 34 5.013 2.693 -18.854 1.00 0.00 H new ATOM 457 N GLY A 35 6.062 -0.069 -17.580 1.00 0.00 N ATOM 458 CA GLY A 35 6.088 -1.509 -17.752 1.00 0.00 C ATOM 459 C GLY A 35 7.360 -2.134 -17.215 1.00 0.00 C ATOM 460 O GLY A 35 7.499 -3.358 -17.194 1.00 0.00 O ATOM 0 H GLY A 35 6.219 0.251 -16.624 1.00 0.00 H new ATOM 0 HA2 GLY A 35 5.229 -1.948 -17.245 1.00 0.00 H new ATOM 0 HA3 GLY A 35 5.989 -1.747 -18.811 1.00 0.00 H new ATOM 464 N PHE A 36 8.293 -1.294 -16.780 1.00 0.00 N ATOM 465 CA PHE A 36 9.562 -1.771 -16.243 1.00 0.00 C ATOM 466 C PHE A 36 9.873 -1.101 -14.907 1.00 0.00 C ATOM 467 O PHE A 36 9.809 0.122 -14.784 1.00 0.00 O ATOM 468 CB PHE A 36 10.694 -1.504 -17.236 1.00 0.00 C ATOM 469 CG PHE A 36 10.430 -2.055 -18.608 1.00 0.00 C ATOM 470 CD1 PHE A 36 9.615 -1.373 -19.498 1.00 0.00 C ATOM 471 CD2 PHE A 36 10.997 -3.254 -19.009 1.00 0.00 C ATOM 472 CE1 PHE A 36 9.369 -1.879 -20.761 1.00 0.00 C ATOM 473 CE2 PHE A 36 10.755 -3.764 -20.271 1.00 0.00 C ATOM 474 CZ PHE A 36 9.941 -3.075 -21.148 1.00 0.00 C ATOM 0 H PHE A 36 8.194 -0.279 -16.789 1.00 0.00 H new ATOM 0 HA PHE A 36 9.478 -2.845 -16.080 1.00 0.00 H new ATOM 0 HB2 PHE A 36 10.856 -0.429 -17.310 1.00 0.00 H new ATOM 0 HB3 PHE A 36 11.616 -1.939 -16.850 1.00 0.00 H new ATOM 0 HD1 PHE A 36 9.167 -0.436 -19.202 1.00 0.00 H new ATOM 0 HD2 PHE A 36 11.636 -3.797 -18.328 1.00 0.00 H new ATOM 0 HE1 PHE A 36 8.730 -1.339 -21.444 1.00 0.00 H new ATOM 0 HE2 PHE A 36 11.202 -4.700 -20.571 1.00 0.00 H new ATOM 0 HZ PHE A 36 9.752 -3.471 -22.135 1.00 0.00 H new ATOM 484 N GLY A 37 10.210 -1.912 -13.909 1.00 0.00 N ATOM 485 CA GLY A 37 10.526 -1.380 -12.596 1.00 0.00 C ATOM 486 C GLY A 37 11.922 -1.755 -12.139 1.00 0.00 C ATOM 487 O GLY A 37 12.721 -2.272 -12.920 1.00 0.00 O ATOM 0 H GLY A 37 10.270 -2.927 -13.986 1.00 0.00 H new ATOM 0 HA2 GLY A 37 10.433 -0.294 -12.615 1.00 0.00 H new ATOM 0 HA3 GLY A 37 9.799 -1.750 -11.873 1.00 0.00 H new ATOM 491 N CYS A 38 12.218 -1.493 -10.871 1.00 0.00 N ATOM 492 CA CYS A 38 13.528 -1.803 -10.311 1.00 0.00 C ATOM 493 C CYS A 38 13.401 -2.291 -8.870 1.00 0.00 C ATOM 494 O CYS A 38 12.572 -1.797 -8.106 1.00 0.00 O ATOM 495 CB CYS A 38 14.434 -0.572 -10.366 1.00 0.00 C ATOM 496 SG CYS A 38 14.423 0.288 -11.972 1.00 0.00 S ATOM 0 H CYS A 38 11.568 -1.066 -10.211 1.00 0.00 H new ATOM 0 HA CYS A 38 13.972 -2.599 -10.909 1.00 0.00 H new ATOM 0 HB2 CYS A 38 14.126 0.128 -9.589 1.00 0.00 H new ATOM 0 HB3 CYS A 38 15.455 -0.875 -10.135 1.00 0.00 H new ATOM 501 N CYS A 39 14.230 -3.264 -8.507 1.00 0.00 N ATOM 502 CA CYS A 39 14.212 -3.821 -7.159 1.00 0.00 C ATOM 503 C CYS A 39 15.524 -3.533 -6.435 1.00 0.00 C ATOM 504 O CYS A 39 16.533 -3.208 -7.061 1.00 0.00 O ATOM 505 CB CYS A 39 13.965 -5.330 -7.211 1.00 0.00 C ATOM 506 SG CYS A 39 12.267 -5.821 -6.770 1.00 0.00 S ATOM 0 H CYS A 39 14.923 -3.683 -9.127 1.00 0.00 H new ATOM 0 HA CYS A 39 13.401 -3.346 -6.607 1.00 0.00 H new ATOM 0 HB2 CYS A 39 14.186 -5.689 -8.216 1.00 0.00 H new ATOM 0 HB3 CYS A 39 14.662 -5.825 -6.535 1.00 0.00 H new ATOM 511 N ARG A 40 15.503 -3.657 -5.112 1.00 0.00 N ATOM 512 CA ARG A 40 16.689 -3.410 -4.302 1.00 0.00 C ATOM 513 C ARG A 40 17.830 -4.336 -4.712 1.00 0.00 C ATOM 514 O ARG A 40 17.807 -5.532 -4.421 1.00 0.00 O ATOM 515 CB ARG A 40 16.370 -3.603 -2.818 1.00 0.00 C ATOM 516 CG ARG A 40 15.231 -2.728 -2.321 1.00 0.00 C ATOM 517 CD ARG A 40 15.699 -1.307 -2.050 1.00 0.00 C ATOM 518 NE ARG A 40 16.462 -1.209 -0.808 1.00 0.00 N ATOM 519 CZ ARG A 40 17.497 -0.394 -0.644 1.00 0.00 C ATOM 520 NH1 ARG A 40 17.891 0.391 -1.637 1.00 0.00 N ATOM 521 NH2 ARG A 40 18.141 -0.362 0.516 1.00 0.00 N ATOM 0 H ARG A 40 14.677 -3.927 -4.578 1.00 0.00 H new ATOM 0 HA ARG A 40 17.002 -2.379 -4.468 1.00 0.00 H new ATOM 0 HB2 ARG A 40 16.117 -4.649 -2.643 1.00 0.00 H new ATOM 0 HB3 ARG A 40 17.264 -3.389 -2.232 1.00 0.00 H new ATOM 0 HG2 ARG A 40 14.431 -2.714 -3.062 1.00 0.00 H new ATOM 0 HG3 ARG A 40 14.814 -3.155 -1.409 1.00 0.00 H new ATOM 0 HD2 ARG A 40 16.314 -0.963 -2.881 1.00 0.00 H new ATOM 0 HD3 ARG A 40 14.835 -0.645 -1.998 1.00 0.00 H new ATOM 0 HE ARG A 40 16.184 -1.799 -0.024 1.00 0.00 H new ATOM 0 HH11 ARG A 40 17.399 0.370 -2.530 1.00 0.00 H new ATOM 0 HH12 ARG A 40 18.687 1.016 -1.508 1.00 0.00 H new ATOM 0 HH21 ARG A 40 17.841 -0.964 1.283 1.00 0.00 H new ATOM 0 HH22 ARG A 40 18.936 0.265 0.641 1.00 0.00 H new ATOM 535 N ILE A 41 18.826 -3.775 -5.390 1.00 0.00 N ATOM 536 CA ILE A 41 19.976 -4.551 -5.840 1.00 0.00 C ATOM 537 C ILE A 41 21.112 -4.487 -4.826 1.00 0.00 C ATOM 538 O ILE A 41 21.641 -5.515 -4.404 1.00 0.00 O ATOM 539 CB ILE A 41 20.491 -4.054 -7.204 1.00 0.00 C ATOM 540 CG1 ILE A 41 19.322 -3.841 -8.168 1.00 0.00 C ATOM 541 CG2 ILE A 41 21.489 -5.044 -7.785 1.00 0.00 C ATOM 542 CD1 ILE A 41 19.754 -3.438 -9.560 1.00 0.00 C ATOM 0 H ILE A 41 18.860 -2.787 -5.640 1.00 0.00 H new ATOM 0 HA ILE A 41 19.641 -5.583 -5.942 1.00 0.00 H new ATOM 0 HB ILE A 41 20.997 -3.099 -7.059 1.00 0.00 H new ATOM 0 HG12 ILE A 41 18.739 -4.760 -8.229 1.00 0.00 H new ATOM 0 HG13 ILE A 41 18.663 -3.072 -7.764 1.00 0.00 H new ATOM 0 HG21 ILE A 41 21.844 -4.679 -8.749 1.00 0.00 H new ATOM 0 HG22 ILE A 41 22.333 -5.151 -7.104 1.00 0.00 H new ATOM 0 HG23 ILE A 41 21.006 -6.012 -7.919 1.00 0.00 H new ATOM 0 HD11 ILE A 41 18.874 -3.304 -10.190 1.00 0.00 H new ATOM 0 HD12 ILE A 41 20.311 -2.502 -9.511 1.00 0.00 H new ATOM 0 HD13 ILE A 41 20.388 -4.217 -9.984 1.00 0.00 H new ATOM 554 N GLY A 42 21.484 -3.271 -4.436 1.00 0.00 N ATOM 555 CA GLY A 42 22.555 -3.095 -3.473 1.00 0.00 C ATOM 556 C GLY A 42 22.213 -2.076 -2.405 1.00 0.00 C ATOM 557 O GLY A 42 22.990 -1.159 -2.141 1.00 0.00 O ATOM 0 H GLY A 42 21.062 -2.405 -4.770 1.00 0.00 H new ATOM 0 HA2 GLY A 42 22.775 -4.052 -3.000 1.00 0.00 H new ATOM 0 HA3 GLY A 42 23.460 -2.781 -3.994 1.00 0.00 H new