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= -7.27! C(o=-7.3!,f=-6.7!) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0.00638 USER MOD ----------------------------------------------------------------- ATOM 99 N CYS A 8 14.597 4.636 -10.079 1.00 0.00 N ATOM 100 CA CYS A 8 15.548 3.690 -10.649 1.00 0.00 C ATOM 101 C CYS A 8 16.876 4.374 -10.962 1.00 0.00 C ATOM 102 O CYS A 8 16.931 5.308 -11.761 1.00 0.00 O ATOM 103 CB CYS A 8 14.975 3.060 -11.920 1.00 0.00 C ATOM 104 SG CYS A 8 13.426 2.137 -11.658 1.00 0.00 S ATOM 0 HA CYS A 8 15.727 2.907 -9.912 1.00 0.00 H new ATOM 0 HB2 CYS A 8 14.798 3.846 -12.654 1.00 0.00 H new ATOM 0 HB3 CYS A 8 15.719 2.387 -12.347 1.00 0.00 H new ATOM 109 N GLY A 9 17.943 3.903 -10.325 1.00 0.00 N ATOM 110 CA GLY A 9 19.256 4.481 -10.549 1.00 0.00 C ATOM 111 C GLY A 9 19.452 5.782 -9.796 1.00 0.00 C ATOM 112 O GLY A 9 20.252 6.626 -10.200 1.00 0.00 O ATOM 0 H GLY A 9 17.922 3.132 -9.658 1.00 0.00 H new ATOM 0 HA2 GLY A 9 20.021 3.768 -10.242 1.00 0.00 H new ATOM 0 HA3 GLY A 9 19.395 4.657 -11.616 1.00 0.00 H new ATOM 116 N SER A 10 18.719 5.945 -8.699 1.00 0.00 N ATOM 117 CA SER A 10 18.813 7.156 -7.891 1.00 0.00 C ATOM 118 C SER A 10 19.321 6.834 -6.489 1.00 0.00 C ATOM 119 O SER A 10 19.848 7.702 -5.794 1.00 0.00 O ATOM 120 CB SER A 10 17.449 7.844 -7.806 1.00 0.00 C ATOM 121 OG SER A 10 17.583 9.189 -7.380 1.00 0.00 O ATOM 0 H SER A 10 18.054 5.255 -8.350 1.00 0.00 H new ATOM 0 HA SER A 10 19.523 7.830 -8.370 1.00 0.00 H new ATOM 0 HB2 SER A 10 16.962 7.815 -8.781 1.00 0.00 H new ATOM 0 HB3 SER A 10 16.807 7.301 -7.112 1.00 0.00 H new ATOM 0 HG SER A 10 16.698 9.608 -7.335 1.00 0.00 H new ATOM 127 N GLY A 11 19.159 5.580 -6.080 1.00 0.00 N ATOM 128 CA GLY A 11 19.605 5.165 -4.763 1.00 0.00 C ATOM 129 C GLY A 11 20.033 3.711 -4.727 1.00 0.00 C ATOM 130 O GLY A 11 21.174 3.384 -5.050 1.00 0.00 O ATOM 0 H GLY A 11 18.727 4.843 -6.637 1.00 0.00 H new ATOM 0 HA2 GLY A 11 20.439 5.794 -4.450 1.00 0.00 H new ATOM 0 HA3 GLY A 11 18.801 5.322 -4.044 1.00 0.00 H new ATOM 134 N GLY A 12 19.114 2.835 -4.332 1.00 0.00 N ATOM 135 CA GLY A 12 19.422 1.419 -4.261 1.00 0.00 C ATOM 136 C GLY A 12 18.792 0.630 -5.392 1.00 0.00 C ATOM 137 O GLY A 12 19.068 -0.558 -5.558 1.00 0.00 O ATOM 0 H GLY A 12 18.162 3.081 -4.060 1.00 0.00 H new ATOM 0 HA2 GLY A 12 20.503 1.284 -4.287 1.00 0.00 H new ATOM 0 HA3 GLY A 12 19.074 1.022 -3.307 1.00 0.00 H new ATOM 141 N TRP A 13 17.942 1.291 -6.169 1.00 0.00 N ATOM 142 CA TRP A 13 17.268 0.644 -7.289 1.00 0.00 C ATOM 143 C TRP A 13 18.138 0.680 -8.541 1.00 0.00 C ATOM 144 O TRP A 13 18.724 1.710 -8.872 1.00 0.00 O ATOM 145 CB TRP A 13 15.926 1.323 -7.565 1.00 0.00 C ATOM 146 CG TRP A 13 15.165 1.664 -6.320 1.00 0.00 C ATOM 147 CD1 TRP A 13 15.156 2.863 -5.668 1.00 0.00 C ATOM 148 CD2 TRP A 13 14.305 0.794 -5.576 1.00 0.00 C ATOM 149 NE1 TRP A 13 14.341 2.792 -4.563 1.00 0.00 N ATOM 150 CE2 TRP A 13 13.807 1.533 -4.486 1.00 0.00 C ATOM 151 CE3 TRP A 13 13.904 -0.537 -5.727 1.00 0.00 C ATOM 152 CZ2 TRP A 13 12.931 0.984 -3.552 1.00 0.00 C ATOM 153 CZ3 TRP A 13 13.036 -1.080 -4.800 1.00 0.00 C ATOM 154 CH2 TRP A 13 12.556 -0.320 -3.724 1.00 0.00 C ATOM 0 H TRP A 13 17.703 2.275 -6.044 1.00 0.00 H new ATOM 0 HA TRP A 13 17.091 -0.398 -7.022 1.00 0.00 H new ATOM 0 HB2 TRP A 13 16.099 2.234 -8.137 1.00 0.00 H new ATOM 0 HB3 TRP A 13 15.316 0.667 -8.187 1.00 0.00 H new ATOM 0 HD1 TRP A 13 15.708 3.739 -5.975 1.00 0.00 H new ATOM 0 HE1 TRP A 13 14.163 3.553 -3.907 1.00 0.00 H new ATOM 0 HE3 TRP A 13 14.267 -1.130 -6.554 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 12.561 1.567 -2.722 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 12.722 -2.108 -4.906 1.00 0.00 H new ATOM 0 HH2 TRP A 13 11.877 -0.773 -3.017 1.00 0.00 H new ATOM 165 N GLY A 14 18.217 -0.452 -9.235 1.00 0.00 N ATOM 166 CA GLY A 14 19.017 -0.527 -10.443 1.00 0.00 C ATOM 167 C GLY A 14 18.569 0.465 -11.498 1.00 0.00 C ATOM 168 O GLY A 14 17.748 1.347 -11.243 1.00 0.00 O ATOM 0 H GLY A 14 17.741 -1.318 -8.982 1.00 0.00 H new ATOM 0 HA2 GLY A 14 20.062 -0.342 -10.195 1.00 0.00 H new ATOM 0 HA3 GLY A 14 18.960 -1.536 -10.850 1.00 0.00 H new ATOM 172 N PRO A 15 19.116 0.329 -12.715 1.00 0.00 N ATOM 173 CA PRO A 15 18.783 1.212 -13.836 1.00 0.00 C ATOM 174 C PRO A 15 17.362 0.995 -14.343 1.00 0.00 C ATOM 175 O PRO A 15 16.570 1.935 -14.424 1.00 0.00 O ATOM 176 CB PRO A 15 19.800 0.820 -14.911 1.00 0.00 C ATOM 177 CG PRO A 15 20.168 -0.587 -14.588 1.00 0.00 C ATOM 178 CD PRO A 15 20.101 -0.700 -13.090 1.00 0.00 C ATOM 0 HA PRO A 15 18.826 2.264 -13.553 1.00 0.00 H new ATOM 0 HB2 PRO A 15 19.370 0.898 -15.910 1.00 0.00 H new ATOM 0 HB3 PRO A 15 20.673 1.473 -14.888 1.00 0.00 H new ATOM 0 HG2 PRO A 15 19.482 -1.288 -15.063 1.00 0.00 H new ATOM 0 HG3 PRO A 15 21.168 -0.822 -14.953 1.00 0.00 H new ATOM 0 HD2 PRO A 15 19.783 -1.694 -12.776 1.00 0.00 H new ATOM 0 HD3 PRO A 15 21.071 -0.515 -12.629 1.00 0.00 H new ATOM 186 N CYS A 16 17.043 -0.250 -14.683 1.00 0.00 N ATOM 187 CA CYS A 16 15.717 -0.591 -15.182 1.00 0.00 C ATOM 188 C CYS A 16 15.597 -2.093 -15.424 1.00 0.00 C ATOM 189 O CYS A 16 16.401 -2.683 -16.146 1.00 0.00 O ATOM 190 CB CYS A 16 15.425 0.170 -16.477 1.00 0.00 C ATOM 191 SG CYS A 16 14.256 1.554 -16.278 1.00 0.00 S ATOM 0 H CYS A 16 17.686 -1.039 -14.622 1.00 0.00 H new ATOM 0 HA CYS A 16 14.986 -0.303 -14.426 1.00 0.00 H new ATOM 0 HB2 CYS A 16 16.362 0.555 -16.879 1.00 0.00 H new ATOM 0 HB3 CYS A 16 15.025 -0.527 -17.213 1.00 0.00 H new ATOM 196 N LEU A 17 14.586 -2.705 -14.817 1.00 0.00 N ATOM 197 CA LEU A 17 14.360 -4.139 -14.966 1.00 0.00 C ATOM 198 C LEU A 17 12.928 -4.420 -15.411 1.00 0.00 C ATOM 199 O LEU A 17 11.975 -3.783 -14.962 1.00 0.00 O ATOM 200 CB LEU A 17 14.647 -4.860 -13.648 1.00 0.00 C ATOM 201 CG LEU A 17 14.259 -6.338 -13.594 1.00 0.00 C ATOM 202 CD1 LEU A 17 15.478 -7.218 -13.826 1.00 0.00 C ATOM 203 CD2 LEU A 17 13.607 -6.670 -12.260 1.00 0.00 C ATOM 0 H LEU A 17 13.910 -2.231 -14.218 1.00 0.00 H new ATOM 0 HA LEU A 17 15.040 -4.512 -15.732 1.00 0.00 H new ATOM 0 HB2 LEU A 17 15.713 -4.777 -13.436 1.00 0.00 H new ATOM 0 HB3 LEU A 17 14.121 -4.337 -12.849 1.00 0.00 H new ATOM 0 HG LEU A 17 13.538 -6.534 -14.387 1.00 0.00 H new ATOM 0 HD11 LEU A 17 15.183 -8.267 -13.784 1.00 0.00 H new ATOM 0 HD12 LEU A 17 15.903 -7.000 -14.806 1.00 0.00 H new ATOM 0 HD13 LEU A 17 16.222 -7.019 -13.055 1.00 0.00 H new ATOM 0 HD21 LEU A 17 13.338 -7.726 -12.240 1.00 0.00 H new ATOM 0 HD22 LEU A 17 14.306 -6.458 -11.451 1.00 0.00 H new ATOM 0 HD23 LEU A 17 12.710 -6.064 -12.133 1.00 0.00 H new ATOM 215 N PRO A 18 12.771 -5.398 -16.315 1.00 0.00 N ATOM 216 CA PRO A 18 11.459 -5.789 -16.839 1.00 0.00 C ATOM 217 C PRO A 18 10.599 -6.486 -15.790 1.00 0.00 C ATOM 218 O PRO A 18 11.021 -7.472 -15.184 1.00 0.00 O ATOM 219 CB PRO A 18 11.804 -6.755 -17.975 1.00 0.00 C ATOM 220 CG PRO A 18 13.139 -7.306 -17.612 1.00 0.00 C ATOM 221 CD PRO A 18 13.862 -6.200 -16.894 1.00 0.00 C ATOM 0 HA PRO A 18 10.874 -4.926 -17.157 1.00 0.00 H new ATOM 0 HB2 PRO A 18 11.059 -7.546 -18.061 1.00 0.00 H new ATOM 0 HB3 PRO A 18 11.836 -6.241 -18.936 1.00 0.00 H new ATOM 0 HG2 PRO A 18 13.038 -8.185 -16.975 1.00 0.00 H new ATOM 0 HG3 PRO A 18 13.687 -7.618 -18.501 1.00 0.00 H new ATOM 0 HD2 PRO A 18 14.527 -6.589 -16.123 1.00 0.00 H new ATOM 0 HD3 PRO A 18 14.475 -5.611 -17.577 1.00 0.00 H new ATOM 229 N ILE A 19 9.394 -5.968 -15.580 1.00 0.00 N ATOM 230 CA ILE A 19 8.475 -6.542 -14.605 1.00 0.00 C ATOM 231 C ILE A 19 8.193 -8.009 -14.913 1.00 0.00 C ATOM 232 O ILE A 19 7.764 -8.766 -14.042 1.00 0.00 O ATOM 233 CB ILE A 19 7.142 -5.772 -14.565 1.00 0.00 C ATOM 234 CG1 ILE A 19 7.398 -4.275 -14.376 1.00 0.00 C ATOM 235 CG2 ILE A 19 6.254 -6.308 -13.453 1.00 0.00 C ATOM 236 CD1 ILE A 19 6.133 -3.449 -14.310 1.00 0.00 C ATOM 0 H ILE A 19 9.031 -5.152 -16.072 1.00 0.00 H new ATOM 0 HA ILE A 19 8.959 -6.464 -13.631 1.00 0.00 H new ATOM 0 HB ILE A 19 6.627 -5.916 -15.515 1.00 0.00 H new ATOM 0 HG12 ILE A 19 7.968 -4.125 -13.459 1.00 0.00 H new ATOM 0 HG13 ILE A 19 8.016 -3.914 -15.198 1.00 0.00 H new ATOM 0 HG21 ILE A 19 5.316 -5.754 -13.438 1.00 0.00 H new ATOM 0 HG22 ILE A 19 6.049 -7.364 -13.628 1.00 0.00 H new ATOM 0 HG23 ILE A 19 6.760 -6.191 -12.495 1.00 0.00 H new ATOM 0 HD11 ILE A 19 6.391 -2.399 -14.175 1.00 0.00 H new ATOM 0 HD12 ILE A 19 5.571 -3.569 -15.237 1.00 0.00 H new ATOM 0 HD13 ILE A 19 5.523 -3.783 -13.471 1.00 0.00 H new ATOM 248 N VAL A 20 8.439 -8.404 -16.158 1.00 0.00 N ATOM 249 CA VAL A 20 8.214 -9.781 -16.581 1.00 0.00 C ATOM 250 C VAL A 20 9.030 -10.755 -15.738 1.00 0.00 C ATOM 251 O VAL A 20 8.690 -11.933 -15.628 1.00 0.00 O ATOM 252 CB VAL A 20 8.575 -9.978 -18.065 1.00 0.00 C ATOM 253 CG1 VAL A 20 10.082 -9.917 -18.262 1.00 0.00 C ATOM 254 CG2 VAL A 20 8.015 -11.296 -18.578 1.00 0.00 C ATOM 0 H VAL A 20 8.794 -7.790 -16.891 1.00 0.00 H new ATOM 0 HA VAL A 20 7.152 -9.985 -16.442 1.00 0.00 H new ATOM 0 HB VAL A 20 8.125 -9.169 -18.641 1.00 0.00 H new ATOM 0 HG11 VAL A 20 10.317 -10.058 -19.317 1.00 0.00 H new ATOM 0 HG12 VAL A 20 10.453 -8.946 -17.935 1.00 0.00 H new ATOM 0 HG13 VAL A 20 10.558 -10.703 -17.676 1.00 0.00 H new ATOM 0 HG21 VAL A 20 8.279 -11.419 -19.628 1.00 0.00 H new ATOM 0 HG22 VAL A 20 8.434 -12.119 -17.999 1.00 0.00 H new ATOM 0 HG23 VAL A 20 6.930 -11.295 -18.475 1.00 0.00 H new ATOM 264 N ASP A 21 10.108 -10.255 -15.143 1.00 0.00 N ATOM 265 CA ASP A 21 10.972 -11.081 -14.308 1.00 0.00 C ATOM 266 C ASP A 21 10.917 -10.625 -12.853 1.00 0.00 C ATOM 267 O ASP A 21 11.538 -11.230 -11.978 1.00 0.00 O ATOM 268 CB ASP A 21 12.413 -11.027 -14.818 1.00 0.00 C ATOM 269 CG ASP A 21 13.313 -12.025 -14.117 1.00 0.00 C ATOM 270 OD1 ASP A 21 13.130 -13.242 -14.331 1.00 0.00 O ATOM 271 OD2 ASP A 21 14.201 -11.590 -13.355 1.00 0.00 O ATOM 0 H ASP A 21 10.404 -9.282 -15.224 1.00 0.00 H new ATOM 0 HA ASP A 21 10.614 -12.109 -14.362 1.00 0.00 H new ATOM 0 HB2 ASP A 21 12.423 -11.223 -15.890 1.00 0.00 H new ATOM 0 HB3 ASP A 21 12.809 -10.022 -14.674 1.00 0.00 H new ATOM 276 N LEU A 22 10.172 -9.555 -12.601 1.00 0.00 N ATOM 277 CA LEU A 22 10.037 -9.017 -11.252 1.00 0.00 C ATOM 278 C LEU A 22 9.770 -10.131 -10.245 1.00 0.00 C ATOM 279 O LEU A 22 9.280 -11.203 -10.604 1.00 0.00 O ATOM 280 CB LEU A 22 8.905 -7.988 -11.203 1.00 0.00 C ATOM 281 CG LEU A 22 9.211 -6.690 -10.455 1.00 0.00 C ATOM 282 CD1 LEU A 22 10.042 -5.757 -11.323 1.00 0.00 C ATOM 283 CD2 LEU A 22 7.921 -6.009 -10.021 1.00 0.00 C ATOM 0 H LEU A 22 9.652 -9.042 -13.313 1.00 0.00 H new ATOM 0 HA LEU A 22 10.975 -8.530 -10.987 1.00 0.00 H new ATOM 0 HB2 LEU A 22 8.624 -7.737 -12.226 1.00 0.00 H new ATOM 0 HB3 LEU A 22 8.036 -8.455 -10.739 1.00 0.00 H new ATOM 0 HG LEU A 22 9.788 -6.934 -9.563 1.00 0.00 H new ATOM 0 HD11 LEU A 22 10.250 -4.838 -10.774 1.00 0.00 H new ATOM 0 HD12 LEU A 22 10.981 -6.244 -11.585 1.00 0.00 H new ATOM 0 HD13 LEU A 22 9.491 -5.519 -12.233 1.00 0.00 H new ATOM 0 HD21 LEU A 22 8.157 -5.087 -9.490 1.00 0.00 H new ATOM 0 HD22 LEU A 22 7.318 -5.778 -10.899 1.00 0.00 H new ATOM 0 HD23 LEU A 22 7.362 -6.674 -9.362 1.00 0.00 H new ATOM 295 N LEU A 23 10.094 -9.872 -8.983 1.00 0.00 N ATOM 296 CA LEU A 23 9.888 -10.852 -7.923 1.00 0.00 C ATOM 297 C LEU A 23 9.325 -10.189 -6.670 1.00 0.00 C ATOM 298 O LEU A 23 8.808 -10.861 -5.777 1.00 0.00 O ATOM 299 CB LEU A 23 11.203 -11.560 -7.593 1.00 0.00 C ATOM 300 CG LEU A 23 11.266 -12.258 -6.234 1.00 0.00 C ATOM 301 CD1 LEU A 23 12.175 -13.475 -6.301 1.00 0.00 C ATOM 302 CD2 LEU A 23 11.745 -11.291 -5.160 1.00 0.00 C ATOM 0 H LEU A 23 10.501 -8.991 -8.669 1.00 0.00 H new ATOM 0 HA LEU A 23 9.166 -11.588 -8.278 1.00 0.00 H new ATOM 0 HB2 LEU A 23 11.399 -12.300 -8.369 1.00 0.00 H new ATOM 0 HB3 LEU A 23 12.009 -10.828 -7.641 1.00 0.00 H new ATOM 0 HG LEU A 23 10.263 -12.593 -5.972 1.00 0.00 H new ATOM 0 HD11 LEU A 23 12.208 -13.959 -5.325 1.00 0.00 H new ATOM 0 HD12 LEU A 23 11.790 -14.176 -7.041 1.00 0.00 H new ATOM 0 HD13 LEU A 23 13.180 -13.163 -6.585 1.00 0.00 H new ATOM 0 HD21 LEU A 23 11.784 -11.804 -4.199 1.00 0.00 H new ATOM 0 HD22 LEU A 23 12.739 -10.926 -5.417 1.00 0.00 H new ATOM 0 HD23 LEU A 23 11.055 -10.450 -5.094 1.00 0.00 H new ATOM 314 N CYS A 24 9.427 -8.865 -6.611 1.00 0.00 N ATOM 315 CA CYS A 24 8.927 -8.110 -5.469 1.00 0.00 C ATOM 316 C CYS A 24 7.585 -7.459 -5.792 1.00 0.00 C ATOM 317 O CYS A 24 7.093 -7.553 -6.918 1.00 0.00 O ATOM 318 CB CYS A 24 9.939 -7.039 -5.057 1.00 0.00 C ATOM 319 SG CYS A 24 11.643 -7.377 -5.603 1.00 0.00 S ATOM 0 H CYS A 24 9.852 -8.293 -7.341 1.00 0.00 H new ATOM 0 HA CYS A 24 8.784 -8.804 -4.641 1.00 0.00 H new ATOM 0 HB2 CYS A 24 9.622 -6.079 -5.464 1.00 0.00 H new ATOM 0 HB3 CYS A 24 9.929 -6.943 -3.971 1.00 0.00 H new ATOM 324 N ILE A 25 6.998 -6.801 -4.798 1.00 0.00 N ATOM 325 CA ILE A 25 5.714 -6.135 -4.977 1.00 0.00 C ATOM 326 C ILE A 25 5.800 -4.662 -4.589 1.00 0.00 C ATOM 327 O ILE A 25 5.175 -3.806 -5.215 1.00 0.00 O ATOM 328 CB ILE A 25 4.608 -6.810 -4.145 1.00 0.00 C ATOM 329 CG1 ILE A 25 4.502 -8.293 -4.505 1.00 0.00 C ATOM 330 CG2 ILE A 25 3.276 -6.109 -4.366 1.00 0.00 C ATOM 331 CD1 ILE A 25 3.566 -9.068 -3.604 1.00 0.00 C ATOM 0 H ILE A 25 7.391 -6.715 -3.861 1.00 0.00 H new ATOM 0 HA ILE A 25 5.462 -6.216 -6.034 1.00 0.00 H new ATOM 0 HB ILE A 25 4.868 -6.729 -3.089 1.00 0.00 H new ATOM 0 HG12 ILE A 25 4.160 -8.385 -5.536 1.00 0.00 H new ATOM 0 HG13 ILE A 25 5.494 -8.742 -4.457 1.00 0.00 H new ATOM 0 HG21 ILE A 25 2.504 -6.598 -3.771 1.00 0.00 H new ATOM 0 HG22 ILE A 25 3.360 -5.065 -4.064 1.00 0.00 H new ATOM 0 HG23 ILE A 25 3.008 -6.161 -5.421 1.00 0.00 H new ATOM 0 HD11 ILE A 25 3.540 -10.112 -3.918 1.00 0.00 H new ATOM 0 HD12 ILE A 25 3.919 -9.007 -2.574 1.00 0.00 H new ATOM 0 HD13 ILE A 25 2.564 -8.644 -3.670 1.00 0.00 H new ATOM 343 N VAL A 26 6.581 -4.374 -3.552 1.00 0.00 N ATOM 344 CA VAL A 26 6.752 -3.005 -3.081 1.00 0.00 C ATOM 345 C VAL A 26 7.925 -2.326 -3.779 1.00 0.00 C ATOM 346 O VAL A 26 8.407 -1.284 -3.335 1.00 0.00 O ATOM 347 CB VAL A 26 6.978 -2.959 -1.558 1.00 0.00 C ATOM 348 CG1 VAL A 26 8.382 -3.434 -1.213 1.00 0.00 C ATOM 349 CG2 VAL A 26 6.736 -1.555 -1.026 1.00 0.00 C ATOM 0 H VAL A 26 7.105 -5.071 -3.022 1.00 0.00 H new ATOM 0 HA VAL A 26 5.832 -2.471 -3.320 1.00 0.00 H new ATOM 0 HB VAL A 26 6.265 -3.631 -1.081 1.00 0.00 H new ATOM 0 HG11 VAL A 26 8.524 -3.395 -0.133 1.00 0.00 H new ATOM 0 HG12 VAL A 26 8.515 -4.459 -1.560 1.00 0.00 H new ATOM 0 HG13 VAL A 26 9.114 -2.789 -1.699 1.00 0.00 H new ATOM 0 HG21 VAL A 26 6.900 -1.541 0.051 1.00 0.00 H new ATOM 0 HG22 VAL A 26 7.424 -0.860 -1.507 1.00 0.00 H new ATOM 0 HG23 VAL A 26 5.710 -1.256 -1.241 1.00 0.00 H new ATOM 359 N HIS A 27 8.380 -2.924 -4.876 1.00 0.00 N ATOM 360 CA HIS A 27 9.497 -2.376 -5.638 1.00 0.00 C ATOM 361 C HIS A 27 9.201 -0.948 -6.085 1.00 0.00 C ATOM 362 O HIS A 27 8.204 -0.352 -5.676 1.00 0.00 O ATOM 363 CB HIS A 27 9.790 -3.254 -6.855 1.00 0.00 C ATOM 364 CG HIS A 27 8.820 -3.062 -7.979 1.00 0.00 C ATOM 365 ND1 HIS A 27 9.195 -3.064 -9.306 1.00 0.00 N ATOM 366 CD2 HIS A 27 7.481 -2.865 -7.969 1.00 0.00 C ATOM 367 CE1 HIS A 27 8.129 -2.874 -10.063 1.00 0.00 C ATOM 368 NE2 HIS A 27 7.076 -2.750 -9.276 1.00 0.00 N ATOM 0 H HIS A 27 7.993 -3.787 -5.257 1.00 0.00 H new ATOM 0 HA HIS A 27 10.374 -2.360 -4.991 1.00 0.00 H new ATOM 0 HB2 HIS A 27 10.797 -3.039 -7.214 1.00 0.00 H new ATOM 0 HB3 HIS A 27 9.777 -4.300 -6.550 1.00 0.00 H new ATOM 0 HD2 HIS A 27 6.849 -2.809 -7.095 1.00 0.00 H new ATOM 0 HE1 HIS A 27 8.120 -2.828 -11.142 1.00 0.00 H new ATOM 0 HE2 HIS A 27 6.118 -2.594 -9.588 1.00 0.00 H new ATOM 376 N VAL A 28 10.074 -0.403 -6.926 1.00 0.00 N ATOM 377 CA VAL A 28 9.906 0.955 -7.429 1.00 0.00 C ATOM 378 C VAL A 28 9.852 0.974 -8.953 1.00 0.00 C ATOM 379 O VAL A 28 10.559 0.219 -9.621 1.00 0.00 O ATOM 380 CB VAL A 28 11.048 1.874 -6.956 1.00 0.00 C ATOM 381 CG1 VAL A 28 11.146 3.105 -7.843 1.00 0.00 C ATOM 382 CG2 VAL A 28 10.845 2.269 -5.501 1.00 0.00 C ATOM 0 H VAL A 28 10.905 -0.881 -7.273 1.00 0.00 H new ATOM 0 HA VAL A 28 8.962 1.326 -7.030 1.00 0.00 H new ATOM 0 HB VAL A 28 11.987 1.326 -7.032 1.00 0.00 H new ATOM 0 HG11 VAL A 28 11.958 3.742 -7.493 1.00 0.00 H new ATOM 0 HG12 VAL A 28 11.342 2.798 -8.870 1.00 0.00 H new ATOM 0 HG13 VAL A 28 10.208 3.658 -7.802 1.00 0.00 H new ATOM 0 HG21 VAL A 28 11.661 2.918 -5.183 1.00 0.00 H new ATOM 0 HG22 VAL A 28 9.898 2.798 -5.396 1.00 0.00 H new ATOM 0 HG23 VAL A 28 10.831 1.374 -4.880 1.00 0.00 H new ATOM 392 N THR A 29 9.007 1.843 -9.499 1.00 0.00 N ATOM 393 CA THR A 29 8.859 1.961 -10.944 1.00 0.00 C ATOM 394 C THR A 29 8.891 3.421 -11.383 1.00 0.00 C ATOM 395 O THR A 29 8.090 3.847 -12.214 1.00 0.00 O ATOM 396 CB THR A 29 7.545 1.320 -11.428 1.00 0.00 C ATOM 397 OG1 THR A 29 6.512 1.527 -10.458 1.00 0.00 O ATOM 398 CG2 THR A 29 7.728 -0.171 -11.671 1.00 0.00 C ATOM 0 H THR A 29 8.414 2.476 -8.962 1.00 0.00 H new ATOM 0 HA THR A 29 9.700 1.431 -11.392 1.00 0.00 H new ATOM 0 HB THR A 29 7.260 1.793 -12.368 1.00 0.00 H new ATOM 0 HG1 THR A 29 5.680 1.118 -10.774 1.00 0.00 H new ATOM 0 HG21 THR A 29 6.787 -0.602 -12.012 1.00 0.00 H new ATOM 0 HG22 THR A 29 8.494 -0.324 -12.431 1.00 0.00 H new ATOM 0 HG23 THR A 29 8.034 -0.656 -10.744 1.00 0.00 H new ATOM 406 N VAL A 30 9.823 4.183 -10.819 1.00 0.00 N ATOM 407 CA VAL A 30 9.960 5.595 -11.154 1.00 0.00 C ATOM 408 C VAL A 30 11.224 5.846 -11.970 1.00 0.00 C ATOM 409 O VAL A 30 12.278 5.275 -11.693 1.00 0.00 O ATOM 410 CB VAL A 30 9.998 6.471 -9.887 1.00 0.00 C ATOM 411 CG1 VAL A 30 10.145 7.939 -10.257 1.00 0.00 C ATOM 412 CG2 VAL A 30 8.750 6.247 -9.047 1.00 0.00 C ATOM 0 H VAL A 30 10.494 3.846 -10.128 1.00 0.00 H new ATOM 0 HA VAL A 30 9.087 5.866 -11.748 1.00 0.00 H new ATOM 0 HB VAL A 30 10.865 6.182 -9.293 1.00 0.00 H new ATOM 0 HG11 VAL A 30 10.170 8.542 -9.349 1.00 0.00 H new ATOM 0 HG12 VAL A 30 11.071 8.083 -10.814 1.00 0.00 H new ATOM 0 HG13 VAL A 30 9.300 8.245 -10.873 1.00 0.00 H new ATOM 0 HG21 VAL A 30 8.794 6.874 -8.156 1.00 0.00 H new ATOM 0 HG22 VAL A 30 7.867 6.507 -9.631 1.00 0.00 H new ATOM 0 HG23 VAL A 30 8.694 5.199 -8.751 1.00 0.00 H new ATOM 422 N GLY A 31 11.109 6.706 -12.978 1.00 0.00 N ATOM 423 CA GLY A 31 12.250 7.018 -13.819 1.00 0.00 C ATOM 424 C GLY A 31 12.467 5.986 -14.908 1.00 0.00 C ATOM 425 O GLY A 31 13.316 6.163 -15.782 1.00 0.00 O ATOM 0 H GLY A 31 10.247 7.191 -13.227 1.00 0.00 H new ATOM 0 HA2 GLY A 31 12.105 7.997 -14.275 1.00 0.00 H new ATOM 0 HA3 GLY A 31 13.146 7.084 -13.201 1.00 0.00 H new ATOM 429 N CYS A 32 11.699 4.903 -14.856 1.00 0.00 N ATOM 430 CA CYS A 32 11.812 3.836 -15.843 1.00 0.00 C ATOM 431 C CYS A 32 10.736 3.972 -16.917 1.00 0.00 C ATOM 432 O CYS A 32 9.926 4.898 -16.884 1.00 0.00 O ATOM 433 CB CYS A 32 11.700 2.470 -15.164 1.00 0.00 C ATOM 434 SG CYS A 32 13.291 1.793 -14.589 1.00 0.00 S ATOM 0 H CYS A 32 10.991 4.741 -14.140 1.00 0.00 H new ATOM 0 HA CYS A 32 12.789 3.918 -16.319 1.00 0.00 H new ATOM 0 HB2 CYS A 32 11.024 2.553 -14.313 1.00 0.00 H new ATOM 0 HB3 CYS A 32 11.248 1.765 -15.862 1.00 0.00 H new ATOM 439 N SER A 33 10.734 3.042 -17.867 1.00 0.00 N ATOM 440 CA SER A 33 9.760 3.060 -18.952 1.00 0.00 C ATOM 441 C SER A 33 8.465 2.373 -18.531 1.00 0.00 C ATOM 442 O SER A 33 8.450 1.570 -17.599 1.00 0.00 O ATOM 443 CB SER A 33 10.335 2.373 -20.192 1.00 0.00 C ATOM 444 OG SER A 33 11.752 2.404 -20.182 1.00 0.00 O ATOM 0 H SER A 33 11.396 2.267 -17.907 1.00 0.00 H new ATOM 0 HA SER A 33 9.538 4.100 -19.191 1.00 0.00 H new ATOM 0 HB2 SER A 33 9.991 1.339 -20.231 1.00 0.00 H new ATOM 0 HB3 SER A 33 9.964 2.867 -21.090 1.00 0.00 H new ATOM 0 HG SER A 33 12.095 1.957 -20.984 1.00 0.00 H new ATOM 450 N GLY A 34 7.378 2.696 -19.225 1.00 0.00 N ATOM 451 CA GLY A 34 6.092 2.101 -18.909 1.00 0.00 C ATOM 452 C GLY A 34 6.078 0.601 -19.125 1.00 0.00 C ATOM 453 O GLY A 34 5.808 0.128 -20.229 1.00 0.00 O ATOM 0 H GLY A 34 7.365 3.359 -20.000 1.00 0.00 H new ATOM 0 HA2 GLY A 34 5.840 2.318 -17.871 1.00 0.00 H new ATOM 0 HA3 GLY A 34 5.321 2.561 -19.527 1.00 0.00 H new ATOM 457 N GLY A 35 6.371 -0.150 -18.068 1.00 0.00 N ATOM 458 CA GLY A 35 6.387 -1.598 -18.169 1.00 0.00 C ATOM 459 C GLY A 35 7.636 -2.208 -17.563 1.00 0.00 C ATOM 460 O GLY A 35 7.794 -3.428 -17.546 1.00 0.00 O ATOM 0 H GLY A 35 6.597 0.218 -17.144 1.00 0.00 H new ATOM 0 HA2 GLY A 35 5.508 -2.004 -17.668 1.00 0.00 H new ATOM 0 HA3 GLY A 35 6.317 -1.887 -19.218 1.00 0.00 H new ATOM 464 N PHE A 36 8.526 -1.356 -17.065 1.00 0.00 N ATOM 465 CA PHE A 36 9.769 -1.818 -16.458 1.00 0.00 C ATOM 466 C PHE A 36 9.988 -1.159 -15.099 1.00 0.00 C ATOM 467 O PHE A 36 9.892 0.060 -14.965 1.00 0.00 O ATOM 468 CB PHE A 36 10.954 -1.519 -17.379 1.00 0.00 C ATOM 469 CG PHE A 36 10.783 -2.060 -18.769 1.00 0.00 C ATOM 470 CD1 PHE A 36 10.006 -1.386 -19.698 1.00 0.00 C ATOM 471 CD2 PHE A 36 11.400 -3.241 -19.148 1.00 0.00 C ATOM 472 CE1 PHE A 36 9.847 -1.883 -20.979 1.00 0.00 C ATOM 473 CE2 PHE A 36 11.245 -3.742 -20.427 1.00 0.00 C ATOM 474 CZ PHE A 36 10.468 -3.061 -21.344 1.00 0.00 C ATOM 0 H PHE A 36 8.410 -0.343 -17.070 1.00 0.00 H new ATOM 0 HA PHE A 36 9.694 -2.896 -16.312 1.00 0.00 H new ATOM 0 HB2 PHE A 36 11.099 -0.440 -17.433 1.00 0.00 H new ATOM 0 HB3 PHE A 36 11.859 -1.941 -16.942 1.00 0.00 H new ATOM 0 HD1 PHE A 36 9.520 -0.463 -19.419 1.00 0.00 H new ATOM 0 HD2 PHE A 36 12.010 -3.777 -18.435 1.00 0.00 H new ATOM 0 HE1 PHE A 36 9.237 -1.350 -21.693 1.00 0.00 H new ATOM 0 HE2 PHE A 36 11.731 -4.665 -20.709 1.00 0.00 H new ATOM 0 HZ PHE A 36 10.347 -3.449 -22.344 1.00 0.00 H new ATOM 484 N GLY A 37 10.281 -1.976 -14.092 1.00 0.00 N ATOM 485 CA GLY A 37 10.508 -1.456 -12.756 1.00 0.00 C ATOM 486 C GLY A 37 11.880 -1.814 -12.220 1.00 0.00 C ATOM 487 O GLY A 37 12.736 -2.302 -12.958 1.00 0.00 O ATOM 0 H GLY A 37 10.365 -2.989 -14.177 1.00 0.00 H new ATOM 0 HA2 GLY A 37 10.398 -0.372 -12.768 1.00 0.00 H new ATOM 0 HA3 GLY A 37 9.745 -1.847 -12.083 1.00 0.00 H new ATOM 491 N CYS A 38 12.092 -1.570 -10.931 1.00 0.00 N ATOM 492 CA CYS A 38 13.370 -1.867 -10.296 1.00 0.00 C ATOM 493 C CYS A 38 13.173 -2.249 -8.831 1.00 0.00 C ATOM 494 O CYS A 38 12.316 -1.694 -8.143 1.00 0.00 O ATOM 495 CB CYS A 38 14.307 -0.663 -10.399 1.00 0.00 C ATOM 496 SG CYS A 38 13.478 0.945 -10.184 1.00 0.00 S ATOM 0 H CYS A 38 11.394 -1.167 -10.306 1.00 0.00 H new ATOM 0 HA CYS A 38 13.819 -2.713 -10.817 1.00 0.00 H new ATOM 0 HB2 CYS A 38 15.090 -0.760 -9.646 1.00 0.00 H new ATOM 0 HB3 CYS A 38 14.797 -0.680 -11.372 1.00 0.00 H new ATOM 501 N CYS A 39 13.974 -3.200 -8.361 1.00 0.00 N ATOM 502 CA CYS A 39 13.889 -3.657 -6.979 1.00 0.00 C ATOM 503 C CYS A 39 15.181 -3.353 -6.226 1.00 0.00 C ATOM 504 O CYS A 39 16.198 -3.010 -6.829 1.00 0.00 O ATOM 505 CB CYS A 39 13.601 -5.159 -6.934 1.00 0.00 C ATOM 506 SG CYS A 39 12.521 -5.668 -5.558 1.00 0.00 S ATOM 0 H CYS A 39 14.689 -3.669 -8.917 1.00 0.00 H new ATOM 0 HA CYS A 39 13.072 -3.122 -6.495 1.00 0.00 H new ATOM 0 HB2 CYS A 39 13.138 -5.458 -7.875 1.00 0.00 H new ATOM 0 HB3 CYS A 39 14.546 -5.697 -6.858 1.00 0.00 H new ATOM 511 N ARG A 40 15.132 -3.480 -4.904 1.00 0.00 N ATOM 512 CA ARG A 40 16.297 -3.217 -4.067 1.00 0.00 C ATOM 513 C ARG A 40 17.441 -4.165 -4.416 1.00 0.00 C ATOM 514 O ARG A 40 17.324 -5.380 -4.254 1.00 0.00 O ATOM 515 CB ARG A 40 15.932 -3.363 -2.589 1.00 0.00 C ATOM 516 CG ARG A 40 14.781 -2.471 -2.155 1.00 0.00 C ATOM 517 CD ARG A 40 15.243 -1.042 -1.913 1.00 0.00 C ATOM 518 NE ARG A 40 15.963 -0.907 -0.649 1.00 0.00 N ATOM 519 CZ ARG A 40 16.993 -0.086 -0.475 1.00 0.00 C ATOM 520 NH1 ARG A 40 17.421 0.668 -1.478 1.00 0.00 N ATOM 521 NH2 ARG A 40 17.597 -0.019 0.704 1.00 0.00 N ATOM 0 H ARG A 40 14.298 -3.763 -4.389 1.00 0.00 H new ATOM 0 HA ARG A 40 16.625 -2.194 -4.254 1.00 0.00 H new ATOM 0 HB2 ARG A 40 15.671 -4.402 -2.389 1.00 0.00 H new ATOM 0 HB3 ARG A 40 16.808 -3.132 -1.983 1.00 0.00 H new ATOM 0 HG2 ARG A 40 14.005 -2.479 -2.920 1.00 0.00 H new ATOM 0 HG3 ARG A 40 14.334 -2.869 -1.244 1.00 0.00 H new ATOM 0 HD2 ARG A 40 15.887 -0.725 -2.733 1.00 0.00 H new ATOM 0 HD3 ARG A 40 14.379 -0.377 -1.911 1.00 0.00 H new ATOM 0 HE ARG A 40 15.659 -1.474 0.143 1.00 0.00 H new ATOM 0 HH11 ARG A 40 16.959 0.619 -2.386 1.00 0.00 H new ATOM 0 HH12 ARG A 40 18.212 1.297 -1.341 1.00 0.00 H new ATOM 0 HH21 ARG A 40 17.271 -0.598 1.478 1.00 0.00 H new ATOM 0 HH22 ARG A 40 18.388 0.612 0.837 1.00 0.00 H new ATOM 535 N ILE A 41 18.544 -3.600 -4.895 1.00 0.00 N ATOM 536 CA ILE A 41 19.709 -4.395 -5.266 1.00 0.00 C ATOM 537 C ILE A 41 20.835 -4.226 -4.252 1.00 0.00 C ATOM 538 O ILE A 41 21.373 -5.205 -3.737 1.00 0.00 O ATOM 539 CB ILE A 41 20.230 -4.012 -6.663 1.00 0.00 C ATOM 540 CG1 ILE A 41 19.144 -4.240 -7.717 1.00 0.00 C ATOM 541 CG2 ILE A 41 21.479 -4.812 -7.001 1.00 0.00 C ATOM 542 CD1 ILE A 41 19.279 -3.343 -8.928 1.00 0.00 C ATOM 0 H ILE A 41 18.656 -2.596 -5.035 1.00 0.00 H new ATOM 0 HA ILE A 41 19.389 -5.437 -5.280 1.00 0.00 H new ATOM 0 HB ILE A 41 20.490 -2.954 -6.659 1.00 0.00 H new ATOM 0 HG12 ILE A 41 19.176 -5.280 -8.040 1.00 0.00 H new ATOM 0 HG13 ILE A 41 18.167 -4.077 -7.262 1.00 0.00 H new ATOM 0 HG21 ILE A 41 21.835 -4.530 -7.992 1.00 0.00 H new ATOM 0 HG22 ILE A 41 22.255 -4.604 -6.264 1.00 0.00 H new ATOM 0 HG23 ILE A 41 21.244 -5.876 -6.990 1.00 0.00 H new ATOM 0 HD11 ILE A 41 18.476 -3.560 -9.633 1.00 0.00 H new ATOM 0 HD12 ILE A 41 19.217 -2.300 -8.617 1.00 0.00 H new ATOM 0 HD13 ILE A 41 20.241 -3.522 -9.408 1.00 0.00 H new ATOM 554 N GLY A 42 21.186 -2.975 -3.968 1.00 0.00 N ATOM 555 CA GLY A 42 22.245 -2.700 -3.015 1.00 0.00 C ATOM 556 C GLY A 42 23.622 -2.980 -3.582 1.00 0.00 C ATOM 557 O GLY A 42 24.014 -2.398 -4.593 1.00 0.00 O ATOM 0 H GLY A 42 20.756 -2.148 -4.381 1.00 0.00 H new ATOM 0 HA2 GLY A 42 22.188 -1.657 -2.705 1.00 0.00 H new ATOM 0 HA3 GLY A 42 22.093 -3.307 -2.122 1.00 0.00 H new