USER MOD reduce.3.24.130724 H: found=0, std=0, add=227, rem=0, adj=4 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 :FLIP no HE2:sc= -6.95! C(o=-7.6!,f=-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 14.569 4.731 -9.896 1.00 0.00 N ATOM 100 CA CYS A 8 15.491 3.804 -10.540 1.00 0.00 C ATOM 101 C CYS A 8 16.804 4.498 -10.892 1.00 0.00 C ATOM 102 O CYS A 8 16.817 5.494 -11.615 1.00 0.00 O ATOM 103 CB CYS A 8 14.858 3.216 -11.802 1.00 0.00 C ATOM 104 SG CYS A 8 13.452 2.102 -11.479 1.00 0.00 S ATOM 0 HA CYS A 8 15.704 2.997 -9.839 1.00 0.00 H new ATOM 0 HB2 CYS A 8 14.522 4.032 -12.441 1.00 0.00 H new ATOM 0 HB3 CYS A 8 15.620 2.670 -12.357 1.00 0.00 H new ATOM 109 N GLY A 9 17.907 3.964 -10.377 1.00 0.00 N ATOM 110 CA GLY A 9 19.209 4.545 -10.648 1.00 0.00 C ATOM 111 C GLY A 9 19.465 5.799 -9.836 1.00 0.00 C ATOM 112 O GLY A 9 20.281 6.637 -10.218 1.00 0.00 O ATOM 0 H GLY A 9 17.922 3.139 -9.777 1.00 0.00 H new ATOM 0 HA2 GLY A 9 19.984 3.810 -10.430 1.00 0.00 H new ATOM 0 HA3 GLY A 9 19.284 4.782 -11.709 1.00 0.00 H new ATOM 116 N SER A 10 18.764 5.929 -8.714 1.00 0.00 N ATOM 117 CA SER A 10 18.915 7.094 -7.850 1.00 0.00 C ATOM 118 C SER A 10 19.405 6.682 -6.465 1.00 0.00 C ATOM 119 O SER A 10 20.073 7.451 -5.776 1.00 0.00 O ATOM 120 CB SER A 10 17.587 7.844 -7.731 1.00 0.00 C ATOM 121 OG SER A 10 17.783 9.150 -7.218 1.00 0.00 O ATOM 0 H SER A 10 18.086 5.242 -8.382 1.00 0.00 H new ATOM 0 HA SER A 10 19.657 7.754 -8.298 1.00 0.00 H new ATOM 0 HB2 SER A 10 17.110 7.902 -8.709 1.00 0.00 H new ATOM 0 HB3 SER A 10 16.911 7.291 -7.079 1.00 0.00 H new ATOM 0 HG SER A 10 16.920 9.609 -7.153 1.00 0.00 H new ATOM 127 N GLY A 11 19.066 5.460 -6.063 1.00 0.00 N ATOM 128 CA GLY A 11 19.479 4.966 -4.763 1.00 0.00 C ATOM 129 C GLY A 11 19.930 3.519 -4.809 1.00 0.00 C ATOM 130 O GLY A 11 21.046 3.223 -5.235 1.00 0.00 O ATOM 0 H GLY A 11 18.513 4.804 -6.615 1.00 0.00 H new ATOM 0 HA2 GLY A 11 20.292 5.585 -4.384 1.00 0.00 H new ATOM 0 HA3 GLY A 11 18.651 5.063 -4.061 1.00 0.00 H new ATOM 134 N GLY A 12 19.061 2.615 -4.367 1.00 0.00 N ATOM 135 CA GLY A 12 19.395 1.203 -4.367 1.00 0.00 C ATOM 136 C GLY A 12 18.766 0.458 -5.527 1.00 0.00 C ATOM 137 O GLY A 12 19.064 -0.715 -5.755 1.00 0.00 O ATOM 0 H GLY A 12 18.132 2.836 -4.009 1.00 0.00 H new ATOM 0 HA2 GLY A 12 20.478 1.089 -4.411 1.00 0.00 H new ATOM 0 HA3 GLY A 12 19.065 0.755 -3.430 1.00 0.00 H new ATOM 141 N TRP A 13 17.892 1.138 -6.260 1.00 0.00 N ATOM 142 CA TRP A 13 17.217 0.531 -7.402 1.00 0.00 C ATOM 143 C TRP A 13 18.063 0.658 -8.664 1.00 0.00 C ATOM 144 O TRP A 13 18.597 1.725 -8.960 1.00 0.00 O ATOM 145 CB TRP A 13 15.852 1.186 -7.620 1.00 0.00 C ATOM 146 CG TRP A 13 15.106 1.443 -6.346 1.00 0.00 C ATOM 147 CD1 TRP A 13 15.083 2.606 -5.630 1.00 0.00 C ATOM 148 CD2 TRP A 13 14.276 0.517 -5.637 1.00 0.00 C ATOM 149 NE1 TRP A 13 14.289 2.458 -4.518 1.00 0.00 N ATOM 150 CE2 TRP A 13 13.782 1.186 -4.500 1.00 0.00 C ATOM 151 CE3 TRP A 13 13.901 -0.812 -5.852 1.00 0.00 C ATOM 152 CZ2 TRP A 13 12.935 0.569 -3.583 1.00 0.00 C ATOM 153 CZ3 TRP A 13 13.060 -1.423 -4.941 1.00 0.00 C ATOM 154 CH2 TRP A 13 12.584 -0.732 -3.819 1.00 0.00 C ATOM 0 H TRP A 13 17.634 2.109 -6.084 1.00 0.00 H new ATOM 0 HA TRP A 13 17.074 -0.528 -7.188 1.00 0.00 H new ATOM 0 HB2 TRP A 13 15.990 2.129 -8.148 1.00 0.00 H new ATOM 0 HB3 TRP A 13 15.248 0.546 -8.263 1.00 0.00 H new ATOM 0 HD1 TRP A 13 15.611 3.509 -5.898 1.00 0.00 H new ATOM 0 HE1 TRP A 13 14.107 3.179 -3.819 1.00 0.00 H new ATOM 0 HE3 TRP A 13 14.262 -1.352 -6.715 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 12.568 1.099 -2.716 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 12.765 -2.450 -5.097 1.00 0.00 H new ATOM 0 HH2 TRP A 13 11.927 -1.237 -3.126 1.00 0.00 H new ATOM 165 N GLY A 14 18.180 -0.440 -9.405 1.00 0.00 N ATOM 166 CA GLY A 14 18.963 -0.430 -10.627 1.00 0.00 C ATOM 167 C GLY A 14 18.448 0.577 -11.637 1.00 0.00 C ATOM 168 O GLY A 14 17.588 1.405 -11.337 1.00 0.00 O ATOM 0 H GLY A 14 17.747 -1.336 -9.181 1.00 0.00 H new ATOM 0 HA2 GLY A 14 20.002 -0.201 -10.388 1.00 0.00 H new ATOM 0 HA3 GLY A 14 18.950 -1.425 -11.072 1.00 0.00 H new ATOM 172 N PRO A 15 18.981 0.513 -12.866 1.00 0.00 N ATOM 173 CA PRO A 15 18.585 1.419 -13.948 1.00 0.00 C ATOM 174 C PRO A 15 17.168 1.149 -14.442 1.00 0.00 C ATOM 175 O PRO A 15 16.323 2.045 -14.455 1.00 0.00 O ATOM 176 CB PRO A 15 19.602 1.119 -15.052 1.00 0.00 C ATOM 177 CG PRO A 15 20.046 -0.278 -14.788 1.00 0.00 C ATOM 178 CD PRO A 15 20.010 -0.449 -13.295 1.00 0.00 C ATOM 0 HA PRO A 15 18.580 2.460 -13.625 1.00 0.00 H new ATOM 0 HB2 PRO A 15 19.152 1.211 -16.041 1.00 0.00 H new ATOM 0 HB3 PRO A 15 20.441 1.814 -15.017 1.00 0.00 H new ATOM 0 HG2 PRO A 15 19.389 -0.996 -15.279 1.00 0.00 H new ATOM 0 HG3 PRO A 15 21.050 -0.448 -15.176 1.00 0.00 H new ATOM 0 HD2 PRO A 15 19.749 -1.469 -13.014 1.00 0.00 H new ATOM 0 HD3 PRO A 15 20.977 -0.231 -12.842 1.00 0.00 H new ATOM 186 N CYS A 16 16.914 -0.090 -14.848 1.00 0.00 N ATOM 187 CA CYS A 16 15.599 -0.479 -15.343 1.00 0.00 C ATOM 188 C CYS A 16 15.532 -1.984 -15.585 1.00 0.00 C ATOM 189 O CYS A 16 16.348 -2.543 -16.319 1.00 0.00 O ATOM 190 CB CYS A 16 15.276 0.272 -16.637 1.00 0.00 C ATOM 191 SG CYS A 16 14.099 1.646 -16.425 1.00 0.00 S ATOM 0 H CYS A 16 17.602 -0.843 -14.844 1.00 0.00 H new ATOM 0 HA CYS A 16 14.861 -0.218 -14.585 1.00 0.00 H new ATOM 0 HB2 CYS A 16 16.202 0.663 -17.059 1.00 0.00 H new ATOM 0 HB3 CYS A 16 14.868 -0.433 -17.362 1.00 0.00 H new ATOM 196 N LEU A 17 14.554 -2.634 -14.964 1.00 0.00 N ATOM 197 CA LEU A 17 14.379 -4.075 -15.112 1.00 0.00 C ATOM 198 C LEU A 17 12.948 -4.411 -15.518 1.00 0.00 C ATOM 199 O LEU A 17 11.984 -3.809 -15.043 1.00 0.00 O ATOM 200 CB LEU A 17 14.731 -4.787 -13.805 1.00 0.00 C ATOM 201 CG LEU A 17 14.394 -6.278 -13.741 1.00 0.00 C ATOM 202 CD1 LEU A 17 15.635 -7.117 -14.007 1.00 0.00 C ATOM 203 CD2 LEU A 17 13.789 -6.631 -12.390 1.00 0.00 C ATOM 0 H LEU A 17 13.870 -2.187 -14.353 1.00 0.00 H new ATOM 0 HA LEU A 17 15.050 -4.419 -15.899 1.00 0.00 H new ATOM 0 HB2 LEU A 17 15.800 -4.668 -13.626 1.00 0.00 H new ATOM 0 HB3 LEU A 17 14.214 -4.283 -12.989 1.00 0.00 H new ATOM 0 HG LEU A 17 13.658 -6.498 -14.514 1.00 0.00 H new ATOM 0 HD11 LEU A 17 15.377 -8.175 -13.957 1.00 0.00 H new ATOM 0 HD12 LEU A 17 16.026 -6.885 -14.998 1.00 0.00 H new ATOM 0 HD13 LEU A 17 16.393 -6.893 -13.257 1.00 0.00 H new ATOM 0 HD21 LEU A 17 13.556 -7.695 -12.363 1.00 0.00 H new ATOM 0 HD22 LEU A 17 14.502 -6.395 -11.600 1.00 0.00 H new ATOM 0 HD23 LEU A 17 12.876 -6.055 -12.239 1.00 0.00 H new ATOM 215 N PRO A 18 12.803 -5.396 -16.416 1.00 0.00 N ATOM 216 CA PRO A 18 11.493 -5.837 -16.904 1.00 0.00 C ATOM 217 C PRO A 18 10.689 -6.564 -15.832 1.00 0.00 C ATOM 218 O PRO A 18 11.164 -7.531 -15.236 1.00 0.00 O ATOM 219 CB PRO A 18 11.843 -6.791 -18.049 1.00 0.00 C ATOM 220 CG PRO A 18 13.208 -7.291 -17.721 1.00 0.00 C ATOM 221 CD PRO A 18 13.908 -6.157 -17.024 1.00 0.00 C ATOM 0 HA PRO A 18 10.868 -4.997 -17.207 1.00 0.00 H new ATOM 0 HB2 PRO A 18 11.127 -7.610 -18.115 1.00 0.00 H new ATOM 0 HB3 PRO A 18 11.830 -6.277 -19.010 1.00 0.00 H new ATOM 0 HG2 PRO A 18 13.158 -8.171 -17.080 1.00 0.00 H new ATOM 0 HG3 PRO A 18 13.744 -7.584 -18.624 1.00 0.00 H new ATOM 0 HD2 PRO A 18 14.608 -6.519 -16.271 1.00 0.00 H new ATOM 0 HD3 PRO A 18 14.479 -5.547 -17.724 1.00 0.00 H new ATOM 229 N ILE A 19 9.471 -6.092 -15.591 1.00 0.00 N ATOM 230 CA ILE A 19 8.601 -6.699 -14.591 1.00 0.00 C ATOM 231 C ILE A 19 8.374 -8.179 -14.885 1.00 0.00 C ATOM 232 O ILE A 19 8.004 -8.949 -13.999 1.00 0.00 O ATOM 233 CB ILE A 19 7.238 -5.986 -14.523 1.00 0.00 C ATOM 234 CG1 ILE A 19 7.434 -4.478 -14.357 1.00 0.00 C ATOM 235 CG2 ILE A 19 6.404 -6.546 -13.380 1.00 0.00 C ATOM 236 CD1 ILE A 19 6.137 -3.708 -14.250 1.00 0.00 C ATOM 0 H ILE A 19 9.064 -5.291 -16.074 1.00 0.00 H new ATOM 0 HA ILE A 19 9.105 -6.595 -13.630 1.00 0.00 H new ATOM 0 HB ILE A 19 6.705 -6.163 -15.457 1.00 0.00 H new ATOM 0 HG12 ILE A 19 8.031 -4.294 -13.464 1.00 0.00 H new ATOM 0 HG13 ILE A 19 8.004 -4.098 -15.205 1.00 0.00 H new ATOM 0 HG21 ILE A 19 5.443 -6.032 -13.345 1.00 0.00 H new ATOM 0 HG22 ILE A 19 6.240 -7.612 -13.538 1.00 0.00 H new ATOM 0 HG23 ILE A 19 6.931 -6.396 -12.438 1.00 0.00 H new ATOM 0 HD11 ILE A 19 6.353 -2.646 -14.134 1.00 0.00 H new ATOM 0 HD12 ILE A 19 5.547 -3.862 -15.153 1.00 0.00 H new ATOM 0 HD13 ILE A 19 5.575 -4.060 -13.385 1.00 0.00 H new ATOM 248 N VAL A 20 8.601 -8.570 -16.135 1.00 0.00 N ATOM 249 CA VAL A 20 8.425 -9.957 -16.546 1.00 0.00 C ATOM 250 C VAL A 20 9.310 -10.890 -15.727 1.00 0.00 C ATOM 251 O VAL A 20 9.027 -12.081 -15.602 1.00 0.00 O ATOM 252 CB VAL A 20 8.745 -10.145 -18.041 1.00 0.00 C ATOM 253 CG1 VAL A 20 10.240 -10.018 -18.287 1.00 0.00 C ATOM 254 CG2 VAL A 20 8.228 -11.489 -18.531 1.00 0.00 C ATOM 0 H VAL A 20 8.907 -7.945 -16.881 1.00 0.00 H new ATOM 0 HA VAL A 20 7.379 -10.208 -16.372 1.00 0.00 H new ATOM 0 HB VAL A 20 8.241 -9.360 -18.604 1.00 0.00 H new ATOM 0 HG11 VAL A 20 10.447 -10.154 -19.349 1.00 0.00 H new ATOM 0 HG12 VAL A 20 10.577 -9.030 -17.975 1.00 0.00 H new ATOM 0 HG13 VAL A 20 10.769 -10.780 -17.714 1.00 0.00 H new ATOM 0 HG21 VAL A 20 8.463 -11.605 -19.589 1.00 0.00 H new ATOM 0 HG22 VAL A 20 8.702 -12.290 -17.964 1.00 0.00 H new ATOM 0 HG23 VAL A 20 7.148 -11.536 -18.392 1.00 0.00 H new ATOM 264 N ASP A 21 10.383 -10.340 -15.169 1.00 0.00 N ATOM 265 CA ASP A 21 11.310 -11.122 -14.360 1.00 0.00 C ATOM 266 C ASP A 21 11.283 -10.661 -12.905 1.00 0.00 C ATOM 267 O ASP A 21 11.963 -11.231 -12.050 1.00 0.00 O ATOM 268 CB ASP A 21 12.730 -11.007 -14.918 1.00 0.00 C ATOM 269 CG ASP A 21 13.418 -12.353 -15.029 1.00 0.00 C ATOM 270 OD1 ASP A 21 13.290 -13.164 -14.088 1.00 0.00 O ATOM 271 OD2 ASP A 21 14.086 -12.595 -16.056 1.00 0.00 O ATOM 0 H ASP A 21 10.632 -9.355 -15.262 1.00 0.00 H new ATOM 0 HA ASP A 21 10.996 -12.165 -14.398 1.00 0.00 H new ATOM 0 HB2 ASP A 21 12.694 -10.538 -15.901 1.00 0.00 H new ATOM 0 HB3 ASP A 21 13.319 -10.353 -14.274 1.00 0.00 H new ATOM 276 N LEU A 22 10.495 -9.628 -12.632 1.00 0.00 N ATOM 277 CA LEU A 22 10.380 -9.090 -11.281 1.00 0.00 C ATOM 278 C LEU A 22 10.210 -10.211 -10.261 1.00 0.00 C ATOM 279 O LEU A 22 9.804 -11.322 -10.605 1.00 0.00 O ATOM 280 CB LEU A 22 9.198 -8.123 -11.195 1.00 0.00 C ATOM 281 CG LEU A 22 9.457 -6.811 -10.453 1.00 0.00 C ATOM 282 CD1 LEU A 22 10.177 -5.821 -11.355 1.00 0.00 C ATOM 283 CD2 LEU A 22 8.150 -6.219 -9.945 1.00 0.00 C ATOM 0 H LEU A 22 9.926 -9.146 -13.328 1.00 0.00 H new ATOM 0 HA LEU A 22 11.299 -8.552 -11.051 1.00 0.00 H new ATOM 0 HB2 LEU A 22 8.874 -7.886 -12.208 1.00 0.00 H new ATOM 0 HB3 LEU A 22 8.369 -8.636 -10.707 1.00 0.00 H new ATOM 0 HG LEU A 22 10.096 -7.021 -9.595 1.00 0.00 H new ATOM 0 HD11 LEU A 22 10.353 -4.893 -10.810 1.00 0.00 H new ATOM 0 HD12 LEU A 22 11.131 -6.243 -11.670 1.00 0.00 H new ATOM 0 HD13 LEU A 22 9.564 -5.616 -12.232 1.00 0.00 H new ATOM 0 HD21 LEU A 22 8.353 -5.286 -9.420 1.00 0.00 H new ATOM 0 HD22 LEU A 22 7.487 -6.024 -10.788 1.00 0.00 H new ATOM 0 HD23 LEU A 22 7.673 -6.923 -9.263 1.00 0.00 H new ATOM 295 N LEU A 23 10.521 -9.913 -9.004 1.00 0.00 N ATOM 296 CA LEU A 23 10.400 -10.895 -7.932 1.00 0.00 C ATOM 297 C LEU A 23 9.792 -10.265 -6.683 1.00 0.00 C ATOM 298 O LEU A 23 9.347 -10.968 -5.775 1.00 0.00 O ATOM 299 CB LEU A 23 11.770 -11.490 -7.602 1.00 0.00 C ATOM 300 CG LEU A 23 11.889 -12.191 -6.249 1.00 0.00 C ATOM 301 CD1 LEU A 23 12.889 -13.334 -6.326 1.00 0.00 C ATOM 302 CD2 LEU A 23 12.293 -11.199 -5.168 1.00 0.00 C ATOM 0 H LEU A 23 10.859 -8.999 -8.702 1.00 0.00 H new ATOM 0 HA LEU A 23 9.738 -11.691 -8.274 1.00 0.00 H new ATOM 0 HB2 LEU A 23 12.031 -12.204 -8.383 1.00 0.00 H new ATOM 0 HB3 LEU A 23 12.510 -10.691 -7.641 1.00 0.00 H new ATOM 0 HG LEU A 23 10.915 -12.605 -5.989 1.00 0.00 H new ATOM 0 HD11 LEU A 23 12.960 -13.821 -5.354 1.00 0.00 H new ATOM 0 HD12 LEU A 23 12.558 -14.058 -7.071 1.00 0.00 H new ATOM 0 HD13 LEU A 23 13.867 -12.944 -6.609 1.00 0.00 H new ATOM 0 HD21 LEU A 23 12.373 -11.716 -4.212 1.00 0.00 H new ATOM 0 HD22 LEU A 23 13.256 -10.756 -5.422 1.00 0.00 H new ATOM 0 HD23 LEU A 23 11.540 -10.414 -5.095 1.00 0.00 H new ATOM 314 N CYS A 24 9.774 -8.937 -6.645 1.00 0.00 N ATOM 315 CA CYS A 24 9.219 -8.212 -5.508 1.00 0.00 C ATOM 316 C CYS A 24 7.868 -7.597 -5.863 1.00 0.00 C ATOM 317 O CYS A 24 7.460 -7.597 -7.025 1.00 0.00 O ATOM 318 CB CYS A 24 10.186 -7.118 -5.053 1.00 0.00 C ATOM 319 SG CYS A 24 11.887 -7.325 -5.671 1.00 0.00 S ATOM 0 H CYS A 24 10.137 -8.341 -7.389 1.00 0.00 H new ATOM 0 HA CYS A 24 9.073 -8.921 -4.693 1.00 0.00 H new ATOM 0 HB2 CYS A 24 9.806 -6.151 -5.384 1.00 0.00 H new ATOM 0 HB3 CYS A 24 10.207 -7.097 -3.963 1.00 0.00 H new ATOM 324 N ILE A 25 7.180 -7.073 -4.854 1.00 0.00 N ATOM 325 CA ILE A 25 5.876 -6.454 -5.060 1.00 0.00 C ATOM 326 C ILE A 25 5.899 -4.981 -4.665 1.00 0.00 C ATOM 327 O ILE A 25 5.272 -4.143 -5.314 1.00 0.00 O ATOM 328 CB ILE A 25 4.778 -7.172 -4.254 1.00 0.00 C ATOM 329 CG1 ILE A 25 4.735 -8.657 -4.620 1.00 0.00 C ATOM 330 CG2 ILE A 25 3.426 -6.521 -4.503 1.00 0.00 C ATOM 331 CD1 ILE A 25 3.752 -9.456 -3.793 1.00 0.00 C ATOM 0 H ILE A 25 7.503 -7.065 -3.887 1.00 0.00 H new ATOM 0 HA ILE A 25 5.650 -6.540 -6.123 1.00 0.00 H new ATOM 0 HB ILE A 25 5.011 -7.085 -3.193 1.00 0.00 H new ATOM 0 HG12 ILE A 25 4.475 -8.756 -5.674 1.00 0.00 H new ATOM 0 HG13 ILE A 25 5.731 -9.082 -4.496 1.00 0.00 H new ATOM 0 HG21 ILE A 25 2.661 -7.040 -3.926 1.00 0.00 H new ATOM 0 HG22 ILE A 25 3.464 -5.475 -4.198 1.00 0.00 H new ATOM 0 HG23 ILE A 25 3.183 -6.580 -5.564 1.00 0.00 H new ATOM 0 HD11 ILE A 25 3.776 -10.499 -4.108 1.00 0.00 H new ATOM 0 HD12 ILE A 25 4.023 -9.388 -2.739 1.00 0.00 H new ATOM 0 HD13 ILE A 25 2.748 -9.057 -3.935 1.00 0.00 H new ATOM 343 N VAL A 26 6.628 -4.671 -3.597 1.00 0.00 N ATOM 344 CA VAL A 26 6.736 -3.299 -3.117 1.00 0.00 C ATOM 345 C VAL A 26 7.910 -2.579 -3.771 1.00 0.00 C ATOM 346 O VAL A 26 8.342 -1.523 -3.306 1.00 0.00 O ATOM 347 CB VAL A 26 6.906 -3.251 -1.587 1.00 0.00 C ATOM 348 CG1 VAL A 26 8.310 -3.681 -1.192 1.00 0.00 C ATOM 349 CG2 VAL A 26 6.597 -1.858 -1.060 1.00 0.00 C ATOM 0 H VAL A 26 7.152 -5.352 -3.048 1.00 0.00 H new ATOM 0 HA VAL A 26 5.808 -2.795 -3.388 1.00 0.00 H new ATOM 0 HB VAL A 26 6.199 -3.949 -1.138 1.00 0.00 H new ATOM 0 HG11 VAL A 26 8.411 -3.641 -0.107 1.00 0.00 H new ATOM 0 HG12 VAL A 26 8.489 -4.700 -1.536 1.00 0.00 H new ATOM 0 HG13 VAL A 26 9.038 -3.011 -1.649 1.00 0.00 H new ATOM 0 HG21 VAL A 26 6.722 -1.843 0.023 1.00 0.00 H new ATOM 0 HG22 VAL A 26 7.278 -1.138 -1.514 1.00 0.00 H new ATOM 0 HG23 VAL A 26 5.569 -1.594 -1.310 1.00 0.00 H new ATOM 359 N HIS A 27 8.424 -3.156 -4.852 1.00 0.00 N ATOM 360 CA HIS A 27 9.549 -2.569 -5.571 1.00 0.00 C ATOM 361 C HIS A 27 9.225 -1.146 -6.017 1.00 0.00 C ATOM 362 O HIS A 27 8.197 -0.585 -5.639 1.00 0.00 O ATOM 363 CB HIS A 27 9.909 -3.426 -6.785 1.00 0.00 C ATOM 364 CG HIS A 27 8.969 -3.258 -7.938 1.00 0.00 C ATOM 365 ND1 HIS A 27 7.627 -3.083 -7.967 1.00 0.00 N flip ATOM 366 CD2 HIS A 27 9.382 -3.260 -9.253 1.00 0.00 C flip ATOM 367 CE1 HIS A 27 7.258 -2.983 -9.286 1.00 0.00 C flip ATOM 368 NE2 HIS A 27 8.336 -3.092 -10.042 1.00 0.00 N flip ATOM 0 H HIS A 27 8.079 -4.030 -5.250 1.00 0.00 H new ATOM 0 HA HIS A 27 10.403 -2.534 -4.894 1.00 0.00 H new ATOM 0 HB2 HIS A 27 10.918 -3.174 -7.110 1.00 0.00 H new ATOM 0 HB3 HIS A 27 9.922 -4.475 -6.488 1.00 0.00 H new ATOM 0 HD1 HIS A 27 7.006 -3.034 -7.160 1.00 0.00 H new ATOM 0 HD2 HIS A 27 10.402 -3.380 -9.586 1.00 0.00 H new ATOM 0 HE1 HIS A 27 6.250 -2.839 -9.647 1.00 0.00 H new ATOM 376 N VAL A 28 10.111 -0.567 -6.821 1.00 0.00 N ATOM 377 CA VAL A 28 9.920 0.790 -7.318 1.00 0.00 C ATOM 378 C VAL A 28 9.882 0.817 -8.842 1.00 0.00 C ATOM 379 O VAL A 28 10.622 0.091 -9.506 1.00 0.00 O ATOM 380 CB VAL A 28 11.037 1.730 -6.827 1.00 0.00 C ATOM 381 CG1 VAL A 28 11.095 2.984 -7.686 1.00 0.00 C ATOM 382 CG2 VAL A 28 10.827 2.086 -5.363 1.00 0.00 C ATOM 0 H VAL A 28 10.968 -1.017 -7.142 1.00 0.00 H new ATOM 0 HA VAL A 28 8.964 1.138 -6.927 1.00 0.00 H new ATOM 0 HB VAL A 28 11.991 1.212 -6.918 1.00 0.00 H new ATOM 0 HG11 VAL A 28 11.890 3.636 -7.324 1.00 0.00 H new ATOM 0 HG12 VAL A 28 11.296 2.707 -8.721 1.00 0.00 H new ATOM 0 HG13 VAL A 28 10.141 3.508 -7.629 1.00 0.00 H new ATOM 0 HG21 VAL A 28 11.625 2.751 -5.032 1.00 0.00 H new ATOM 0 HG22 VAL A 28 9.866 2.586 -5.244 1.00 0.00 H new ATOM 0 HG23 VAL A 28 10.840 1.177 -4.762 1.00 0.00 H new ATOM 392 N THR A 29 9.014 1.660 -9.392 1.00 0.00 N ATOM 393 CA THR A 29 8.878 1.782 -10.838 1.00 0.00 C ATOM 394 C THR A 29 8.881 3.244 -11.270 1.00 0.00 C ATOM 395 O THR A 29 8.103 3.649 -12.133 1.00 0.00 O ATOM 396 CB THR A 29 7.584 1.114 -11.339 1.00 0.00 C ATOM 397 OG1 THR A 29 6.532 1.307 -10.387 1.00 0.00 O ATOM 398 CG2 THR A 29 7.798 -0.375 -11.571 1.00 0.00 C ATOM 0 H THR A 29 8.394 2.269 -8.857 1.00 0.00 H new ATOM 0 HA THR A 29 9.735 1.274 -11.279 1.00 0.00 H new ATOM 0 HB THR A 29 7.306 1.577 -12.286 1.00 0.00 H new ATOM 0 HG1 THR A 29 5.712 0.881 -10.714 1.00 0.00 H new ATOM 0 HG21 THR A 29 6.870 -0.825 -11.924 1.00 0.00 H new ATOM 0 HG22 THR A 29 8.579 -0.518 -12.318 1.00 0.00 H new ATOM 0 HG23 THR A 29 8.098 -0.849 -10.637 1.00 0.00 H new ATOM 406 N VAL A 30 9.763 4.033 -10.664 1.00 0.00 N ATOM 407 CA VAL A 30 9.869 5.451 -10.987 1.00 0.00 C ATOM 408 C VAL A 30 11.114 5.733 -11.821 1.00 0.00 C ATOM 409 O VAL A 30 12.172 5.149 -11.593 1.00 0.00 O ATOM 410 CB VAL A 30 9.912 6.315 -9.713 1.00 0.00 C ATOM 411 CG1 VAL A 30 9.785 7.790 -10.063 1.00 0.00 C ATOM 412 CG2 VAL A 30 8.816 5.892 -8.746 1.00 0.00 C ATOM 0 H VAL A 30 10.414 3.714 -9.947 1.00 0.00 H new ATOM 0 HA VAL A 30 8.982 5.711 -11.564 1.00 0.00 H new ATOM 0 HB VAL A 30 10.875 6.164 -9.225 1.00 0.00 H new ATOM 0 HG11 VAL A 30 9.817 8.385 -9.150 1.00 0.00 H new ATOM 0 HG12 VAL A 30 10.608 8.081 -10.715 1.00 0.00 H new ATOM 0 HG13 VAL A 30 8.838 7.962 -10.575 1.00 0.00 H new ATOM 0 HG21 VAL A 30 8.861 6.513 -7.851 1.00 0.00 H new ATOM 0 HG22 VAL A 30 7.843 6.013 -9.223 1.00 0.00 H new ATOM 0 HG23 VAL A 30 8.958 4.847 -8.470 1.00 0.00 H new ATOM 422 N GLY A 31 10.978 6.633 -12.790 1.00 0.00 N ATOM 423 CA GLY A 31 12.100 6.978 -13.644 1.00 0.00 C ATOM 424 C GLY A 31 12.289 5.992 -14.780 1.00 0.00 C ATOM 425 O GLY A 31 13.099 6.216 -15.679 1.00 0.00 O ATOM 0 H GLY A 31 10.112 7.129 -12.999 1.00 0.00 H new ATOM 0 HA2 GLY A 31 11.946 7.976 -14.055 1.00 0.00 H new ATOM 0 HA3 GLY A 31 13.010 7.016 -13.045 1.00 0.00 H new ATOM 429 N CYS A 32 11.540 4.895 -14.739 1.00 0.00 N ATOM 430 CA CYS A 32 11.629 3.868 -15.771 1.00 0.00 C ATOM 431 C CYS A 32 10.503 4.021 -16.789 1.00 0.00 C ATOM 432 O CYS A 32 9.674 4.925 -16.682 1.00 0.00 O ATOM 433 CB CYS A 32 11.576 2.475 -15.140 1.00 0.00 C ATOM 434 SG CYS A 32 13.200 1.831 -14.622 1.00 0.00 S ATOM 0 H CYS A 32 10.864 4.694 -14.002 1.00 0.00 H new ATOM 0 HA CYS A 32 12.581 3.989 -16.288 1.00 0.00 H new ATOM 0 HB2 CYS A 32 10.916 2.505 -14.273 1.00 0.00 H new ATOM 0 HB3 CYS A 32 11.133 1.781 -15.854 1.00 0.00 H new ATOM 439 N SER A 33 10.479 3.130 -17.775 1.00 0.00 N ATOM 440 CA SER A 33 9.457 3.167 -18.814 1.00 0.00 C ATOM 441 C SER A 33 8.238 2.345 -18.407 1.00 0.00 C ATOM 442 O SER A 33 8.349 1.383 -17.648 1.00 0.00 O ATOM 443 CB SER A 33 10.023 2.641 -20.134 1.00 0.00 C ATOM 444 OG SER A 33 10.932 3.566 -20.704 1.00 0.00 O ATOM 0 H SER A 33 11.156 2.374 -17.876 1.00 0.00 H new ATOM 0 HA SER A 33 9.147 4.203 -18.947 1.00 0.00 H new ATOM 0 HB2 SER A 33 10.527 1.689 -19.964 1.00 0.00 H new ATOM 0 HB3 SER A 33 9.208 2.450 -20.832 1.00 0.00 H new ATOM 0 HG SER A 33 11.281 3.205 -21.546 1.00 0.00 H new ATOM 450 N GLY A 34 7.073 2.733 -18.917 1.00 0.00 N ATOM 451 CA GLY A 34 5.849 2.023 -18.596 1.00 0.00 C ATOM 452 C GLY A 34 5.926 0.549 -18.941 1.00 0.00 C ATOM 453 O GLY A 34 5.761 0.166 -20.098 1.00 0.00 O ATOM 0 H GLY A 34 6.955 3.527 -19.547 1.00 0.00 H new ATOM 0 HA2 GLY A 34 5.637 2.133 -17.533 1.00 0.00 H new ATOM 0 HA3 GLY A 34 5.018 2.476 -19.136 1.00 0.00 H new ATOM 457 N GLY A 35 6.180 -0.281 -17.933 1.00 0.00 N ATOM 458 CA GLY A 35 6.276 -1.712 -18.157 1.00 0.00 C ATOM 459 C GLY A 35 7.542 -2.306 -17.571 1.00 0.00 C ATOM 460 O GLY A 35 7.720 -3.524 -17.567 1.00 0.00 O ATOM 0 H GLY A 35 6.321 0.012 -16.966 1.00 0.00 H new ATOM 0 HA2 GLY A 35 5.409 -2.205 -17.717 1.00 0.00 H new ATOM 0 HA3 GLY A 35 6.246 -1.912 -19.228 1.00 0.00 H new ATOM 464 N PHE A 36 8.425 -1.444 -17.077 1.00 0.00 N ATOM 465 CA PHE A 36 9.682 -1.891 -16.488 1.00 0.00 C ATOM 466 C PHE A 36 9.907 -1.239 -15.127 1.00 0.00 C ATOM 467 O PHE A 36 9.776 -0.024 -14.979 1.00 0.00 O ATOM 468 CB PHE A 36 10.850 -1.567 -17.422 1.00 0.00 C ATOM 469 CG PHE A 36 10.671 -2.100 -18.814 1.00 0.00 C ATOM 470 CD1 PHE A 36 9.874 -1.431 -19.729 1.00 0.00 C ATOM 471 CD2 PHE A 36 11.299 -3.270 -19.208 1.00 0.00 C ATOM 472 CE1 PHE A 36 9.706 -1.920 -21.011 1.00 0.00 C ATOM 473 CE2 PHE A 36 11.136 -3.764 -20.489 1.00 0.00 C ATOM 474 CZ PHE A 36 10.339 -3.087 -21.392 1.00 0.00 C ATOM 0 H PHE A 36 8.293 -0.433 -17.073 1.00 0.00 H new ATOM 0 HA PHE A 36 9.626 -2.971 -16.348 1.00 0.00 H new ATOM 0 HB2 PHE A 36 10.977 -0.486 -17.469 1.00 0.00 H new ATOM 0 HB3 PHE A 36 11.767 -1.978 -17.000 1.00 0.00 H new ATOM 0 HD1 PHE A 36 9.378 -0.517 -19.437 1.00 0.00 H new ATOM 0 HD2 PHE A 36 11.923 -3.803 -18.506 1.00 0.00 H new ATOM 0 HE1 PHE A 36 9.080 -1.390 -21.714 1.00 0.00 H new ATOM 0 HE2 PHE A 36 11.631 -4.678 -20.783 1.00 0.00 H new ATOM 0 HZ PHE A 36 10.211 -3.470 -22.394 1.00 0.00 H new ATOM 484 N GLY A 37 10.247 -2.056 -14.135 1.00 0.00 N ATOM 485 CA GLY A 37 10.484 -1.542 -12.799 1.00 0.00 C ATOM 486 C GLY A 37 11.876 -1.865 -12.292 1.00 0.00 C ATOM 487 O GLY A 37 12.726 -2.336 -13.048 1.00 0.00 O ATOM 0 H GLY A 37 10.363 -3.065 -14.233 1.00 0.00 H new ATOM 0 HA2 GLY A 37 10.342 -0.461 -12.798 1.00 0.00 H new ATOM 0 HA3 GLY A 37 9.745 -1.961 -12.116 1.00 0.00 H new ATOM 491 N CYS A 38 12.110 -1.611 -11.009 1.00 0.00 N ATOM 492 CA CYS A 38 13.409 -1.876 -10.401 1.00 0.00 C ATOM 493 C CYS A 38 13.247 -2.384 -8.972 1.00 0.00 C ATOM 494 O CYS A 38 12.361 -1.942 -8.240 1.00 0.00 O ATOM 495 CB CYS A 38 14.267 -0.609 -10.410 1.00 0.00 C ATOM 496 SG CYS A 38 14.217 0.312 -11.981 1.00 0.00 S ATOM 0 H CYS A 38 11.417 -1.222 -10.370 1.00 0.00 H new ATOM 0 HA CYS A 38 13.907 -2.648 -10.988 1.00 0.00 H new ATOM 0 HB2 CYS A 38 13.935 0.047 -9.606 1.00 0.00 H new ATOM 0 HB3 CYS A 38 15.300 -0.881 -10.193 1.00 0.00 H new ATOM 501 N CYS A 39 14.109 -3.317 -8.580 1.00 0.00 N ATOM 502 CA CYS A 39 14.063 -3.886 -7.239 1.00 0.00 C ATOM 503 C CYS A 39 15.332 -3.549 -6.461 1.00 0.00 C ATOM 504 O CYS A 39 16.349 -3.174 -7.045 1.00 0.00 O ATOM 505 CB CYS A 39 13.885 -5.404 -7.313 1.00 0.00 C ATOM 506 SG CYS A 39 12.169 -5.964 -7.070 1.00 0.00 S ATOM 0 H CYS A 39 14.848 -3.695 -9.173 1.00 0.00 H new ATOM 0 HA CYS A 39 13.211 -3.452 -6.716 1.00 0.00 H new ATOM 0 HB2 CYS A 39 14.236 -5.753 -8.284 1.00 0.00 H new ATOM 0 HB3 CYS A 39 14.518 -5.871 -6.559 1.00 0.00 H new ATOM 511 N ARG A 40 15.264 -3.686 -5.141 1.00 0.00 N ATOM 512 CA ARG A 40 16.406 -3.395 -4.283 1.00 0.00 C ATOM 513 C ARG A 40 17.610 -4.247 -4.673 1.00 0.00 C ATOM 514 O ARG A 40 17.651 -5.446 -4.396 1.00 0.00 O ATOM 515 CB ARG A 40 16.046 -3.643 -2.817 1.00 0.00 C ATOM 516 CG ARG A 40 14.834 -2.856 -2.346 1.00 0.00 C ATOM 517 CD ARG A 40 15.188 -1.404 -2.067 1.00 0.00 C ATOM 518 NE ARG A 40 16.080 -1.268 -0.918 1.00 0.00 N ATOM 519 CZ ARG A 40 17.398 -1.144 -1.022 1.00 0.00 C ATOM 520 NH1 ARG A 40 17.975 -1.137 -2.215 1.00 0.00 N ATOM 521 NH2 ARG A 40 18.142 -1.025 0.070 1.00 0.00 N ATOM 0 H ARG A 40 14.430 -3.997 -4.642 1.00 0.00 H new ATOM 0 HA ARG A 40 16.668 -2.345 -4.413 1.00 0.00 H new ATOM 0 HB2 ARG A 40 15.856 -4.707 -2.673 1.00 0.00 H new ATOM 0 HB3 ARG A 40 16.901 -3.385 -2.193 1.00 0.00 H new ATOM 0 HG2 ARG A 40 14.052 -2.902 -3.104 1.00 0.00 H new ATOM 0 HG3 ARG A 40 14.430 -3.313 -1.443 1.00 0.00 H new ATOM 0 HD2 ARG A 40 15.663 -0.971 -2.948 1.00 0.00 H new ATOM 0 HD3 ARG A 40 14.275 -0.837 -1.886 1.00 0.00 H new ATOM 0 HE ARG A 40 15.668 -1.268 0.015 1.00 0.00 H new ATOM 0 HH11 ARG A 40 17.406 -1.227 -3.057 1.00 0.00 H new ATOM 0 HH12 ARG A 40 18.988 -1.042 -2.291 1.00 0.00 H new ATOM 0 HH21 ARG A 40 17.702 -1.029 0.990 1.00 0.00 H new ATOM 0 HH22 ARG A 40 19.154 -0.930 -0.011 1.00 0.00 H new ATOM 535 N ILE A 41 18.588 -3.620 -5.318 1.00 0.00 N ATOM 536 CA ILE A 41 19.793 -4.321 -5.746 1.00 0.00 C ATOM 537 C ILE A 41 20.871 -4.267 -4.669 1.00 0.00 C ATOM 538 O ILE A 41 21.419 -5.294 -4.273 1.00 0.00 O ATOM 539 CB ILE A 41 20.356 -3.727 -7.051 1.00 0.00 C ATOM 540 CG1 ILE A 41 19.314 -3.817 -8.168 1.00 0.00 C ATOM 541 CG2 ILE A 41 21.634 -4.448 -7.452 1.00 0.00 C ATOM 542 CD1 ILE A 41 19.812 -3.302 -9.501 1.00 0.00 C ATOM 0 H ILE A 41 18.570 -2.628 -5.556 1.00 0.00 H new ATOM 0 HA ILE A 41 19.510 -5.359 -5.922 1.00 0.00 H new ATOM 0 HB ILE A 41 20.592 -2.676 -6.883 1.00 0.00 H new ATOM 0 HG12 ILE A 41 19.004 -4.856 -8.282 1.00 0.00 H new ATOM 0 HG13 ILE A 41 18.430 -3.250 -7.876 1.00 0.00 H new ATOM 0 HG21 ILE A 41 22.020 -4.017 -8.376 1.00 0.00 H new ATOM 0 HG22 ILE A 41 22.377 -4.338 -6.662 1.00 0.00 H new ATOM 0 HG23 ILE A 41 21.422 -5.506 -7.606 1.00 0.00 H new ATOM 0 HD11 ILE A 41 19.022 -3.396 -10.246 1.00 0.00 H new ATOM 0 HD12 ILE A 41 20.095 -2.254 -9.403 1.00 0.00 H new ATOM 0 HD13 ILE A 41 20.678 -3.884 -9.815 1.00 0.00 H new ATOM 554 N GLY A 42 21.171 -3.060 -4.199 1.00 0.00 N ATOM 555 CA GLY A 42 22.182 -2.894 -3.171 1.00 0.00 C ATOM 556 C GLY A 42 21.607 -2.993 -1.772 1.00 0.00 C ATOM 557 O GLY A 42 22.297 -2.719 -0.789 1.00 0.00 O ATOM 0 H GLY A 42 20.732 -2.194 -4.512 1.00 0.00 H new ATOM 0 HA2 GLY A 42 22.953 -3.654 -3.298 1.00 0.00 H new ATOM 0 HA3 GLY A 42 22.666 -1.925 -3.294 1.00 0.00 H new