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= -7.59! C(o=-7.6!,f=-6.9!) 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 14.446 4.757 -9.718 1.00 0.00 N ATOM 100 CA CYS A 8 15.336 3.817 -10.389 1.00 0.00 C ATOM 101 C CYS A 8 16.656 4.487 -10.760 1.00 0.00 C ATOM 102 O CYS A 8 16.677 5.488 -11.475 1.00 0.00 O ATOM 103 CB CYS A 8 14.665 3.257 -11.645 1.00 0.00 C ATOM 104 SG CYS A 8 13.298 2.102 -11.306 1.00 0.00 S ATOM 0 HA CYS A 8 15.546 2.998 -9.700 1.00 0.00 H new ATOM 0 HB2 CYS A 8 14.286 4.087 -12.242 1.00 0.00 H new ATOM 0 HB3 CYS A 8 15.416 2.747 -12.248 1.00 0.00 H new ATOM 109 N GLY A 9 17.756 3.927 -10.267 1.00 0.00 N ATOM 110 CA GLY A 9 19.065 4.483 -10.557 1.00 0.00 C ATOM 111 C GLY A 9 19.355 5.733 -9.750 1.00 0.00 C ATOM 112 O GLY A 9 20.204 6.541 -10.128 1.00 0.00 O ATOM 0 H GLY A 9 17.764 3.098 -9.672 1.00 0.00 H new ATOM 0 HA2 GLY A 9 19.829 3.734 -10.348 1.00 0.00 H new ATOM 0 HA3 GLY A 9 19.130 4.717 -11.620 1.00 0.00 H new ATOM 116 N SER A 10 18.649 5.894 -8.636 1.00 0.00 N ATOM 117 CA SER A 10 18.831 7.058 -7.776 1.00 0.00 C ATOM 118 C SER A 10 19.348 6.643 -6.402 1.00 0.00 C ATOM 119 O SER A 10 19.976 7.432 -5.698 1.00 0.00 O ATOM 120 CB SER A 10 17.513 7.821 -7.628 1.00 0.00 C ATOM 121 OG SER A 10 16.909 7.558 -6.374 1.00 0.00 O ATOM 0 H SER A 10 17.945 5.233 -8.307 1.00 0.00 H new ATOM 0 HA SER A 10 19.570 7.710 -8.242 1.00 0.00 H new ATOM 0 HB2 SER A 10 17.695 8.891 -7.730 1.00 0.00 H new ATOM 0 HB3 SER A 10 16.832 7.536 -8.430 1.00 0.00 H new ATOM 0 HG SER A 10 16.069 8.059 -6.304 1.00 0.00 H new ATOM 127 N GLY A 11 19.078 5.396 -6.027 1.00 0.00 N ATOM 128 CA GLY A 11 19.523 4.896 -4.739 1.00 0.00 C ATOM 129 C GLY A 11 19.980 3.452 -4.804 1.00 0.00 C ATOM 130 O GLY A 11 21.084 3.163 -5.262 1.00 0.00 O ATOM 0 H GLY A 11 18.559 4.724 -6.592 1.00 0.00 H new ATOM 0 HA2 GLY A 11 20.342 5.517 -4.375 1.00 0.00 H new ATOM 0 HA3 GLY A 11 18.710 4.985 -4.018 1.00 0.00 H new ATOM 134 N GLY A 12 19.128 2.542 -4.342 1.00 0.00 N ATOM 135 CA GLY A 12 19.469 1.131 -4.356 1.00 0.00 C ATOM 136 C GLY A 12 18.829 0.392 -5.514 1.00 0.00 C ATOM 137 O GLY A 12 19.130 -0.777 -5.756 1.00 0.00 O ATOM 0 H GLY A 12 18.208 2.757 -3.958 1.00 0.00 H new ATOM 0 HA2 GLY A 12 20.552 1.023 -4.414 1.00 0.00 H new ATOM 0 HA3 GLY A 12 19.153 0.674 -3.418 1.00 0.00 H new ATOM 141 N TRP A 13 17.942 1.073 -6.231 1.00 0.00 N ATOM 142 CA TRP A 13 17.256 0.473 -7.369 1.00 0.00 C ATOM 143 C TRP A 13 18.083 0.617 -8.642 1.00 0.00 C ATOM 144 O TRP A 13 18.609 1.691 -8.933 1.00 0.00 O ATOM 145 CB TRP A 13 15.883 1.118 -7.562 1.00 0.00 C ATOM 146 CG TRP A 13 15.156 1.366 -6.275 1.00 0.00 C ATOM 147 CD1 TRP A 13 15.148 2.522 -5.548 1.00 0.00 C ATOM 148 CD2 TRP A 13 14.334 0.435 -5.562 1.00 0.00 C ATOM 149 NE1 TRP A 13 14.370 2.366 -4.426 1.00 0.00 N ATOM 150 CE2 TRP A 13 13.859 1.095 -4.412 1.00 0.00 C ATOM 151 CE3 TRP A 13 13.952 -0.890 -5.785 1.00 0.00 C ATOM 152 CZ2 TRP A 13 13.023 0.472 -3.489 1.00 0.00 C ATOM 153 CZ3 TRP A 13 13.122 -1.507 -4.868 1.00 0.00 C ATOM 154 CH2 TRP A 13 12.665 -0.826 -3.732 1.00 0.00 C ATOM 0 H TRP A 13 17.681 2.041 -6.044 1.00 0.00 H new ATOM 0 HA TRP A 13 17.124 -0.589 -7.162 1.00 0.00 H new ATOM 0 HB2 TRP A 13 16.005 2.064 -8.090 1.00 0.00 H new ATOM 0 HB3 TRP A 13 15.274 0.475 -8.197 1.00 0.00 H new ATOM 0 HD1 TRP A 13 15.675 3.426 -5.815 1.00 0.00 H new ATOM 0 HE1 TRP A 13 14.200 3.081 -3.718 1.00 0.00 H new ATOM 0 HE3 TRP A 13 14.299 -1.423 -6.658 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 12.670 0.995 -2.612 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 12.821 -2.531 -5.030 1.00 0.00 H new ATOM 0 HH2 TRP A 13 12.017 -1.336 -3.034 1.00 0.00 H new ATOM 165 N GLY A 14 18.194 -0.471 -9.398 1.00 0.00 N ATOM 166 CA GLY A 14 18.959 -0.443 -10.630 1.00 0.00 C ATOM 167 C GLY A 14 18.424 0.571 -11.622 1.00 0.00 C ATOM 168 O GLY A 14 17.564 1.392 -11.300 1.00 0.00 O ATOM 0 H GLY A 14 17.768 -1.371 -9.179 1.00 0.00 H new ATOM 0 HA2 GLY A 14 19.999 -0.210 -10.403 1.00 0.00 H new ATOM 0 HA3 GLY A 14 18.946 -1.433 -11.085 1.00 0.00 H new ATOM 172 N PRO A 15 18.940 0.524 -12.859 1.00 0.00 N ATOM 173 CA PRO A 15 18.524 1.440 -13.925 1.00 0.00 C ATOM 174 C PRO A 15 17.102 1.167 -14.402 1.00 0.00 C ATOM 175 O PRO A 15 16.252 2.058 -14.394 1.00 0.00 O ATOM 176 CB PRO A 15 19.527 1.158 -15.047 1.00 0.00 C ATOM 177 CG PRO A 15 19.983 -0.240 -14.804 1.00 0.00 C ATOM 178 CD PRO A 15 19.968 -0.427 -13.313 1.00 0.00 C ATOM 0 HA PRO A 15 18.518 2.477 -13.591 1.00 0.00 H new ATOM 0 HB2 PRO A 15 19.062 1.258 -16.028 1.00 0.00 H new ATOM 0 HB3 PRO A 15 20.362 1.858 -15.017 1.00 0.00 H new ATOM 0 HG2 PRO A 15 19.323 -0.956 -15.294 1.00 0.00 H new ATOM 0 HG3 PRO A 15 20.983 -0.400 -15.207 1.00 0.00 H new ATOM 0 HD2 PRO A 15 19.716 -1.452 -13.039 1.00 0.00 H new ATOM 0 HD3 PRO A 15 20.940 -0.209 -12.871 1.00 0.00 H new ATOM 186 N CYS A 16 16.849 -0.070 -14.817 1.00 0.00 N ATOM 187 CA CYS A 16 15.529 -0.461 -15.297 1.00 0.00 C ATOM 188 C CYS A 16 15.465 -1.964 -15.548 1.00 0.00 C ATOM 189 O CYS A 16 16.274 -2.515 -16.296 1.00 0.00 O ATOM 190 CB CYS A 16 15.185 0.297 -16.581 1.00 0.00 C ATOM 191 SG CYS A 16 14.007 1.666 -16.344 1.00 0.00 S ATOM 0 H CYS A 16 17.541 -0.819 -14.830 1.00 0.00 H new ATOM 0 HA CYS A 16 14.800 -0.208 -14.527 1.00 0.00 H new ATOM 0 HB2 CYS A 16 16.104 0.693 -17.013 1.00 0.00 H new ATOM 0 HB3 CYS A 16 14.769 -0.405 -17.304 1.00 0.00 H new ATOM 196 N LEU A 17 14.498 -2.623 -14.919 1.00 0.00 N ATOM 197 CA LEU A 17 14.327 -4.063 -15.074 1.00 0.00 C ATOM 198 C LEU A 17 12.892 -4.402 -15.466 1.00 0.00 C ATOM 199 O LEU A 17 11.932 -3.806 -14.979 1.00 0.00 O ATOM 200 CB LEU A 17 14.696 -4.783 -13.776 1.00 0.00 C ATOM 201 CG LEU A 17 14.352 -6.271 -13.712 1.00 0.00 C ATOM 202 CD1 LEU A 17 15.585 -7.117 -13.989 1.00 0.00 C ATOM 203 CD2 LEU A 17 13.755 -6.623 -12.357 1.00 0.00 C ATOM 0 H LEU A 17 13.820 -2.183 -14.297 1.00 0.00 H new ATOM 0 HA LEU A 17 14.991 -4.399 -15.870 1.00 0.00 H new ATOM 0 HB2 LEU A 17 15.768 -4.671 -13.614 1.00 0.00 H new ATOM 0 HB3 LEU A 17 14.195 -4.279 -12.950 1.00 0.00 H new ATOM 0 HG LEU A 17 13.610 -6.485 -14.481 1.00 0.00 H new ATOM 0 HD11 LEU A 17 15.320 -8.173 -13.939 1.00 0.00 H new ATOM 0 HD12 LEU A 17 15.969 -6.886 -14.982 1.00 0.00 H new ATOM 0 HD13 LEU A 17 16.351 -6.899 -13.244 1.00 0.00 H new ATOM 0 HD21 LEU A 17 13.516 -7.686 -12.330 1.00 0.00 H new ATOM 0 HD22 LEU A 17 14.475 -6.392 -11.571 1.00 0.00 H new ATOM 0 HD23 LEU A 17 12.846 -6.043 -12.198 1.00 0.00 H new ATOM 215 N PRO A 18 12.742 -5.385 -16.367 1.00 0.00 N ATOM 216 CA PRO A 18 11.428 -5.827 -16.843 1.00 0.00 C ATOM 217 C PRO A 18 10.638 -6.562 -15.765 1.00 0.00 C ATOM 218 O PRO A 18 11.123 -7.530 -15.178 1.00 0.00 O ATOM 219 CB PRO A 18 11.769 -6.775 -17.996 1.00 0.00 C ATOM 220 CG PRO A 18 13.139 -7.272 -17.685 1.00 0.00 C ATOM 221 CD PRO A 18 13.842 -6.139 -16.991 1.00 0.00 C ATOM 0 HA PRO A 18 10.797 -4.988 -17.135 1.00 0.00 H new ATOM 0 HB2 PRO A 18 11.055 -7.596 -18.058 1.00 0.00 H new ATOM 0 HB3 PRO A 18 11.744 -6.257 -18.955 1.00 0.00 H new ATOM 0 HG2 PRO A 18 13.098 -8.155 -17.048 1.00 0.00 H new ATOM 0 HG3 PRO A 18 13.666 -7.560 -18.595 1.00 0.00 H new ATOM 0 HD2 PRO A 18 14.552 -6.502 -16.248 1.00 0.00 H new ATOM 0 HD3 PRO A 18 14.403 -5.523 -17.694 1.00 0.00 H new ATOM 229 N ILE A 19 9.420 -6.097 -15.510 1.00 0.00 N ATOM 230 CA ILE A 19 8.563 -6.711 -14.503 1.00 0.00 C ATOM 231 C ILE A 19 8.332 -8.188 -14.806 1.00 0.00 C ATOM 232 O ILE A 19 7.964 -8.963 -13.924 1.00 0.00 O ATOM 233 CB ILE A 19 7.202 -5.998 -14.411 1.00 0.00 C ATOM 234 CG1 ILE A 19 7.402 -4.491 -14.233 1.00 0.00 C ATOM 235 CG2 ILE A 19 6.381 -6.568 -13.265 1.00 0.00 C ATOM 236 CD1 ILE A 19 6.106 -3.716 -14.144 1.00 0.00 C ATOM 0 H ILE A 19 9.004 -5.297 -15.987 1.00 0.00 H new ATOM 0 HA ILE A 19 9.079 -6.614 -13.548 1.00 0.00 H new ATOM 0 HB ILE A 19 6.657 -6.166 -15.340 1.00 0.00 H new ATOM 0 HG12 ILE A 19 7.984 -4.314 -13.329 1.00 0.00 H new ATOM 0 HG13 ILE A 19 7.988 -4.109 -15.069 1.00 0.00 H new ATOM 0 HG21 ILE A 19 5.422 -6.053 -13.213 1.00 0.00 H new ATOM 0 HG22 ILE A 19 6.213 -7.632 -13.432 1.00 0.00 H new ATOM 0 HG23 ILE A 19 6.919 -6.428 -12.327 1.00 0.00 H new ATOM 0 HD11 ILE A 19 6.324 -2.655 -14.019 1.00 0.00 H new ATOM 0 HD12 ILE A 19 5.531 -3.863 -15.058 1.00 0.00 H new ATOM 0 HD13 ILE A 19 5.528 -4.071 -13.291 1.00 0.00 H new ATOM 248 N VAL A 20 8.551 -8.571 -16.060 1.00 0.00 N ATOM 249 CA VAL A 20 8.369 -9.955 -16.479 1.00 0.00 C ATOM 250 C VAL A 20 9.257 -10.895 -15.672 1.00 0.00 C ATOM 251 O VAL A 20 8.970 -12.087 -15.552 1.00 0.00 O ATOM 252 CB VAL A 20 8.680 -10.133 -17.977 1.00 0.00 C ATOM 253 CG1 VAL A 20 10.174 -10.007 -18.231 1.00 0.00 C ATOM 254 CG2 VAL A 20 8.158 -11.473 -18.474 1.00 0.00 C ATOM 0 H VAL A 20 8.855 -7.942 -16.803 1.00 0.00 H new ATOM 0 HA VAL A 20 7.323 -10.205 -16.300 1.00 0.00 H new ATOM 0 HB VAL A 20 8.173 -9.343 -18.531 1.00 0.00 H new ATOM 0 HG11 VAL A 20 10.374 -10.136 -19.295 1.00 0.00 H new ATOM 0 HG12 VAL A 20 10.515 -9.021 -17.914 1.00 0.00 H new ATOM 0 HG13 VAL A 20 10.705 -10.774 -17.667 1.00 0.00 H new ATOM 0 HG21 VAL A 20 8.386 -11.582 -19.534 1.00 0.00 H new ATOM 0 HG22 VAL A 20 8.634 -12.279 -17.916 1.00 0.00 H new ATOM 0 HG23 VAL A 20 7.079 -11.520 -18.329 1.00 0.00 H new ATOM 264 N ASP A 21 10.335 -10.352 -15.119 1.00 0.00 N ATOM 265 CA ASP A 21 11.265 -11.141 -14.320 1.00 0.00 C ATOM 266 C ASP A 21 11.251 -10.688 -12.863 1.00 0.00 C ATOM 267 O ASP A 21 11.936 -11.264 -12.017 1.00 0.00 O ATOM 268 CB ASP A 21 12.681 -11.029 -14.888 1.00 0.00 C ATOM 269 CG ASP A 21 13.362 -12.378 -15.015 1.00 0.00 C ATOM 270 OD1 ASP A 21 12.920 -13.189 -15.855 1.00 0.00 O ATOM 271 OD2 ASP A 21 14.337 -12.622 -14.273 1.00 0.00 O ATOM 0 H ASP A 21 10.587 -9.368 -15.209 1.00 0.00 H new ATOM 0 HA ASP A 21 10.947 -12.183 -14.361 1.00 0.00 H new ATOM 0 HB2 ASP A 21 12.640 -10.552 -15.867 1.00 0.00 H new ATOM 0 HB3 ASP A 21 13.278 -10.383 -14.244 1.00 0.00 H new ATOM 276 N LEU A 22 10.468 -9.654 -12.579 1.00 0.00 N ATOM 277 CA LEU A 22 10.365 -9.123 -11.224 1.00 0.00 C ATOM 278 C LEU A 22 10.202 -10.249 -10.208 1.00 0.00 C ATOM 279 O LEU A 22 9.785 -11.355 -10.553 1.00 0.00 O ATOM 280 CB LEU A 22 9.185 -8.154 -11.123 1.00 0.00 C ATOM 281 CG LEU A 22 9.452 -6.845 -10.379 1.00 0.00 C ATOM 282 CD1 LEU A 22 10.173 -5.856 -11.282 1.00 0.00 C ATOM 283 CD2 LEU A 22 8.151 -6.250 -9.863 1.00 0.00 C ATOM 0 H LEU A 22 9.895 -9.166 -13.268 1.00 0.00 H new ATOM 0 HA LEU A 22 11.287 -8.587 -10.999 1.00 0.00 H new ATOM 0 HB2 LEU A 22 8.851 -7.913 -12.132 1.00 0.00 H new ATOM 0 HB3 LEU A 22 8.360 -8.668 -10.629 1.00 0.00 H new ATOM 0 HG LEU A 22 10.094 -7.059 -9.524 1.00 0.00 H new ATOM 0 HD11 LEU A 22 10.355 -4.930 -10.736 1.00 0.00 H new ATOM 0 HD12 LEU A 22 11.124 -6.282 -11.601 1.00 0.00 H new ATOM 0 HD13 LEU A 22 9.557 -5.646 -12.157 1.00 0.00 H new ATOM 0 HD21 LEU A 22 8.360 -5.319 -9.336 1.00 0.00 H new ATOM 0 HD22 LEU A 22 7.484 -6.050 -10.702 1.00 0.00 H new ATOM 0 HD23 LEU A 22 7.675 -6.954 -9.180 1.00 0.00 H new ATOM 295 N LEU A 23 10.530 -9.959 -8.954 1.00 0.00 N ATOM 296 CA LEU A 23 10.418 -10.947 -7.886 1.00 0.00 C ATOM 297 C LEU A 23 9.829 -10.321 -6.626 1.00 0.00 C ATOM 298 O LEU A 23 9.389 -11.026 -5.717 1.00 0.00 O ATOM 299 CB LEU A 23 11.789 -11.551 -7.577 1.00 0.00 C ATOM 300 CG LEU A 23 11.922 -12.257 -6.227 1.00 0.00 C ATOM 301 CD1 LEU A 23 12.914 -13.405 -6.321 1.00 0.00 C ATOM 302 CD2 LEU A 23 12.345 -11.271 -5.149 1.00 0.00 C ATOM 0 H LEU A 23 10.876 -9.048 -8.651 1.00 0.00 H new ATOM 0 HA LEU A 23 9.748 -11.738 -8.224 1.00 0.00 H new ATOM 0 HB2 LEU A 23 12.035 -12.264 -8.363 1.00 0.00 H new ATOM 0 HB3 LEU A 23 12.533 -10.756 -7.624 1.00 0.00 H new ATOM 0 HG LEU A 23 10.949 -12.666 -5.955 1.00 0.00 H new ATOM 0 HD11 LEU A 23 12.996 -13.896 -5.351 1.00 0.00 H new ATOM 0 HD12 LEU A 23 12.569 -14.124 -7.064 1.00 0.00 H new ATOM 0 HD13 LEU A 23 13.890 -13.019 -6.616 1.00 0.00 H new ATOM 0 HD21 LEU A 23 12.435 -11.791 -4.195 1.00 0.00 H new ATOM 0 HD22 LEU A 23 13.307 -10.832 -5.415 1.00 0.00 H new ATOM 0 HD23 LEU A 23 11.597 -10.482 -5.063 1.00 0.00 H new ATOM 314 N CYS A 24 9.821 -8.993 -6.578 1.00 0.00 N ATOM 315 CA CYS A 24 9.285 -8.272 -5.431 1.00 0.00 C ATOM 316 C CYS A 24 7.929 -7.655 -5.762 1.00 0.00 C ATOM 317 O CYS A 24 7.498 -7.659 -6.916 1.00 0.00 O ATOM 318 CB CYS A 24 10.260 -7.179 -4.988 1.00 0.00 C ATOM 319 SG CYS A 24 11.954 -7.392 -5.623 1.00 0.00 S ATOM 0 H CYS A 24 10.180 -8.394 -7.322 1.00 0.00 H new ATOM 0 HA CYS A 24 9.152 -8.983 -4.616 1.00 0.00 H new ATOM 0 HB2 CYS A 24 9.879 -6.212 -5.317 1.00 0.00 H new ATOM 0 HB3 CYS A 24 10.292 -7.155 -3.899 1.00 0.00 H new ATOM 324 N ILE A 25 7.261 -7.125 -4.742 1.00 0.00 N ATOM 325 CA ILE A 25 5.956 -6.503 -4.925 1.00 0.00 C ATOM 326 C ILE A 25 5.986 -5.033 -4.522 1.00 0.00 C ATOM 327 O ILE A 25 5.350 -4.191 -5.156 1.00 0.00 O ATOM 328 CB ILE A 25 4.869 -7.226 -4.107 1.00 0.00 C ATOM 329 CG1 ILE A 25 4.814 -8.707 -4.487 1.00 0.00 C ATOM 330 CG2 ILE A 25 3.515 -6.566 -4.326 1.00 0.00 C ATOM 331 CD1 ILE A 25 3.819 -9.503 -3.672 1.00 0.00 C ATOM 0 H ILE A 25 7.603 -7.114 -3.781 1.00 0.00 H new ATOM 0 HA ILE A 25 5.715 -6.581 -5.985 1.00 0.00 H new ATOM 0 HB ILE A 25 5.121 -7.151 -3.049 1.00 0.00 H new ATOM 0 HG12 ILE A 25 4.558 -8.794 -5.543 1.00 0.00 H new ATOM 0 HG13 ILE A 25 5.805 -9.143 -4.362 1.00 0.00 H new ATOM 0 HG21 ILE A 25 2.757 -7.088 -3.742 1.00 0.00 H new ATOM 0 HG22 ILE A 25 3.563 -5.524 -4.010 1.00 0.00 H new ATOM 0 HG23 ILE A 25 3.254 -6.613 -5.383 1.00 0.00 H new ATOM 0 HD11 ILE A 25 3.834 -10.544 -3.995 1.00 0.00 H new ATOM 0 HD12 ILE A 25 4.086 -9.447 -2.617 1.00 0.00 H new ATOM 0 HD13 ILE A 25 2.820 -9.092 -3.816 1.00 0.00 H new ATOM 343 N VAL A 26 6.731 -4.730 -3.464 1.00 0.00 N ATOM 344 CA VAL A 26 6.848 -3.360 -2.978 1.00 0.00 C ATOM 345 C VAL A 26 8.012 -2.637 -3.645 1.00 0.00 C ATOM 346 O VAL A 26 8.452 -1.584 -3.181 1.00 0.00 O ATOM 347 CB VAL A 26 7.041 -3.321 -1.450 1.00 0.00 C ATOM 348 CG1 VAL A 26 8.451 -3.754 -1.079 1.00 0.00 C ATOM 349 CG2 VAL A 26 6.742 -1.931 -0.911 1.00 0.00 C ATOM 0 H VAL A 26 7.263 -5.415 -2.927 1.00 0.00 H new ATOM 0 HA VAL A 26 5.917 -2.854 -3.232 1.00 0.00 H new ATOM 0 HB VAL A 26 6.340 -4.021 -0.994 1.00 0.00 H new ATOM 0 HG11 VAL A 26 8.569 -3.720 0.004 1.00 0.00 H new ATOM 0 HG12 VAL A 26 8.624 -4.771 -1.431 1.00 0.00 H new ATOM 0 HG13 VAL A 26 9.172 -3.082 -1.544 1.00 0.00 H new ATOM 0 HG21 VAL A 26 6.883 -1.922 0.170 1.00 0.00 H new ATOM 0 HG22 VAL A 26 7.417 -1.209 -1.371 1.00 0.00 H new ATOM 0 HG23 VAL A 26 5.711 -1.664 -1.144 1.00 0.00 H new ATOM 359 N HIS A 27 8.509 -3.209 -4.737 1.00 0.00 N ATOM 360 CA HIS A 27 9.623 -2.618 -5.470 1.00 0.00 C ATOM 361 C HIS A 27 9.293 -1.193 -5.905 1.00 0.00 C ATOM 362 O HIS A 27 8.270 -0.634 -5.510 1.00 0.00 O ATOM 363 CB HIS A 27 9.966 -3.470 -6.693 1.00 0.00 C ATOM 364 CG HIS A 27 9.009 -3.296 -7.832 1.00 0.00 C ATOM 365 ND1 HIS A 27 9.404 -3.294 -9.153 1.00 0.00 N ATOM 366 CD2 HIS A 27 7.667 -3.119 -7.841 1.00 0.00 C ATOM 367 CE1 HIS A 27 8.347 -3.121 -9.926 1.00 0.00 C ATOM 368 NE2 HIS A 27 7.280 -3.013 -9.155 1.00 0.00 N ATOM 0 H HIS A 27 8.158 -4.081 -5.134 1.00 0.00 H new ATOM 0 HA HIS A 27 10.486 -2.586 -4.805 1.00 0.00 H new ATOM 0 HB2 HIS A 27 10.971 -3.217 -7.032 1.00 0.00 H new ATOM 0 HB3 HIS A 27 9.983 -4.520 -6.401 1.00 0.00 H new ATOM 0 HD2 HIS A 27 7.021 -3.070 -6.977 1.00 0.00 H new ATOM 0 HE1 HIS A 27 8.354 -3.076 -11.005 1.00 0.00 H new ATOM 0 HE2 HIS A 27 6.324 -2.874 -9.482 1.00 0.00 H new ATOM 376 N VAL A 28 10.167 -0.611 -6.720 1.00 0.00 N ATOM 377 CA VAL A 28 9.969 0.748 -7.208 1.00 0.00 C ATOM 378 C VAL A 28 9.899 0.781 -8.731 1.00 0.00 C ATOM 379 O VAL A 28 10.617 0.049 -9.413 1.00 0.00 O ATOM 380 CB VAL A 28 11.097 1.684 -6.737 1.00 0.00 C ATOM 381 CG1 VAL A 28 11.136 2.945 -7.588 1.00 0.00 C ATOM 382 CG2 VAL A 28 10.923 2.030 -5.266 1.00 0.00 C ATOM 0 H VAL A 28 11.019 -1.060 -7.056 1.00 0.00 H new ATOM 0 HA VAL A 28 9.022 1.097 -6.796 1.00 0.00 H new ATOM 0 HB VAL A 28 12.048 1.165 -6.855 1.00 0.00 H new ATOM 0 HG11 VAL A 28 11.940 3.594 -7.240 1.00 0.00 H new ATOM 0 HG12 VAL A 28 11.312 2.676 -8.629 1.00 0.00 H new ATOM 0 HG13 VAL A 28 10.184 3.470 -7.505 1.00 0.00 H new ATOM 0 HG21 VAL A 28 11.729 2.692 -4.950 1.00 0.00 H new ATOM 0 HG22 VAL A 28 9.965 2.529 -5.121 1.00 0.00 H new ATOM 0 HG23 VAL A 28 10.950 1.117 -4.672 1.00 0.00 H new ATOM 392 N THR A 29 9.028 1.634 -9.260 1.00 0.00 N ATOM 393 CA THR A 29 8.863 1.762 -10.702 1.00 0.00 C ATOM 394 C THR A 29 8.844 3.226 -11.126 1.00 0.00 C ATOM 395 O THR A 29 8.044 3.628 -11.971 1.00 0.00 O ATOM 396 CB THR A 29 7.565 1.084 -11.182 1.00 0.00 C ATOM 397 OG1 THR A 29 6.531 1.262 -10.208 1.00 0.00 O ATOM 398 CG2 THR A 29 7.789 -0.401 -11.425 1.00 0.00 C ATOM 0 H THR A 29 8.426 2.247 -8.711 1.00 0.00 H new ATOM 0 HA THR A 29 9.716 1.264 -11.162 1.00 0.00 H new ATOM 0 HB THR A 29 7.263 1.549 -12.121 1.00 0.00 H new ATOM 0 HG1 THR A 29 5.709 0.830 -10.521 1.00 0.00 H new ATOM 0 HG21 THR A 29 6.859 -0.859 -11.763 1.00 0.00 H new ATOM 0 HG22 THR A 29 8.557 -0.533 -12.187 1.00 0.00 H new ATOM 0 HG23 THR A 29 8.112 -0.877 -10.499 1.00 0.00 H new ATOM 406 N VAL A 30 9.729 4.021 -10.533 1.00 0.00 N ATOM 407 CA VAL A 30 9.815 5.441 -10.850 1.00 0.00 C ATOM 408 C VAL A 30 11.043 5.741 -11.703 1.00 0.00 C ATOM 409 O VAL A 30 12.116 5.180 -11.483 1.00 0.00 O ATOM 410 CB VAL A 30 9.869 6.300 -9.573 1.00 0.00 C ATOM 411 CG1 VAL A 30 9.688 7.772 -9.910 1.00 0.00 C ATOM 412 CG2 VAL A 30 8.816 5.839 -8.577 1.00 0.00 C ATOM 0 H VAL A 30 10.397 3.705 -9.830 1.00 0.00 H new ATOM 0 HA VAL A 30 8.915 5.694 -11.411 1.00 0.00 H new ATOM 0 HB VAL A 30 10.850 6.176 -9.114 1.00 0.00 H new ATOM 0 HG11 VAL A 30 9.729 8.363 -8.995 1.00 0.00 H new ATOM 0 HG12 VAL A 30 10.483 8.091 -10.584 1.00 0.00 H new ATOM 0 HG13 VAL A 30 8.722 7.919 -10.393 1.00 0.00 H new ATOM 0 HG21 VAL A 30 8.868 6.457 -7.680 1.00 0.00 H new ATOM 0 HG22 VAL A 30 7.826 5.932 -9.025 1.00 0.00 H new ATOM 0 HG23 VAL A 30 8.998 4.798 -8.311 1.00 0.00 H new ATOM 422 N GLY A 31 10.878 6.630 -12.678 1.00 0.00 N ATOM 423 CA GLY A 31 11.982 6.989 -13.549 1.00 0.00 C ATOM 424 C GLY A 31 12.170 6.001 -14.683 1.00 0.00 C ATOM 425 O GLY A 31 12.971 6.231 -15.590 1.00 0.00 O ATOM 0 H GLY A 31 10.000 7.108 -12.880 1.00 0.00 H new ATOM 0 HA2 GLY A 31 11.807 7.982 -13.962 1.00 0.00 H new ATOM 0 HA3 GLY A 31 12.900 7.044 -12.963 1.00 0.00 H new ATOM 429 N CYS A 32 11.433 4.897 -14.633 1.00 0.00 N ATOM 430 CA CYS A 32 11.523 3.869 -15.662 1.00 0.00 C ATOM 431 C CYS A 32 10.388 4.010 -16.673 1.00 0.00 C ATOM 432 O CYS A 32 9.555 4.909 -16.564 1.00 0.00 O ATOM 433 CB CYS A 32 11.485 2.477 -15.027 1.00 0.00 C ATOM 434 SG CYS A 32 13.120 1.836 -14.543 1.00 0.00 S ATOM 0 H CYS A 32 10.766 4.691 -13.889 1.00 0.00 H new ATOM 0 HA CYS A 32 12.470 3.997 -16.186 1.00 0.00 H new ATOM 0 HB2 CYS A 32 10.844 2.508 -14.146 1.00 0.00 H new ATOM 0 HB3 CYS A 32 11.027 1.781 -15.730 1.00 0.00 H new ATOM 439 N SER A 33 10.364 3.115 -17.655 1.00 0.00 N ATOM 440 CA SER A 33 9.334 3.141 -18.687 1.00 0.00 C ATOM 441 C SER A 33 8.120 2.319 -18.265 1.00 0.00 C ATOM 442 O SER A 33 8.239 1.361 -17.502 1.00 0.00 O ATOM 443 CB SER A 33 9.892 2.605 -20.007 1.00 0.00 C ATOM 444 OG SER A 33 9.203 3.159 -21.115 1.00 0.00 O ATOM 0 H SER A 33 11.046 2.363 -17.758 1.00 0.00 H new ATOM 0 HA SER A 33 9.020 4.176 -18.826 1.00 0.00 H new ATOM 0 HB2 SER A 33 10.953 2.842 -20.080 1.00 0.00 H new ATOM 0 HB3 SER A 33 9.806 1.519 -20.027 1.00 0.00 H new ATOM 0 HG SER A 33 9.580 2.802 -21.946 1.00 0.00 H new ATOM 450 N GLY A 34 6.950 2.703 -18.767 1.00 0.00 N ATOM 451 CA GLY A 34 5.730 1.992 -18.431 1.00 0.00 C ATOM 452 C GLY A 34 5.806 0.517 -18.771 1.00 0.00 C ATOM 453 O GLY A 34 5.626 0.129 -19.924 1.00 0.00 O ATOM 0 H GLY A 34 6.825 3.493 -19.400 1.00 0.00 H new ATOM 0 HA2 GLY A 34 5.528 2.106 -17.366 1.00 0.00 H new ATOM 0 HA3 GLY A 34 4.892 2.442 -18.964 1.00 0.00 H new ATOM 457 N GLY A 35 6.074 -0.308 -17.763 1.00 0.00 N ATOM 458 CA GLY A 35 6.170 -1.740 -17.982 1.00 0.00 C ATOM 459 C GLY A 35 7.450 -2.327 -17.421 1.00 0.00 C ATOM 460 O GLY A 35 7.636 -3.544 -17.424 1.00 0.00 O ATOM 0 H GLY A 35 6.226 -0.011 -16.799 1.00 0.00 H new ATOM 0 HA2 GLY A 35 5.315 -2.233 -17.520 1.00 0.00 H new ATOM 0 HA3 GLY A 35 6.118 -1.945 -19.051 1.00 0.00 H new ATOM 464 N PHE A 36 8.335 -1.461 -16.939 1.00 0.00 N ATOM 465 CA PHE A 36 9.606 -1.901 -16.375 1.00 0.00 C ATOM 466 C PHE A 36 9.850 -1.253 -15.015 1.00 0.00 C ATOM 467 O PHE A 36 9.723 -0.039 -14.863 1.00 0.00 O ATOM 468 CB PHE A 36 10.755 -1.565 -17.327 1.00 0.00 C ATOM 469 CG PHE A 36 10.555 -2.095 -18.718 1.00 0.00 C ATOM 470 CD1 PHE A 36 9.733 -1.432 -19.615 1.00 0.00 C ATOM 471 CD2 PHE A 36 11.189 -3.257 -19.129 1.00 0.00 C ATOM 472 CE1 PHE A 36 9.547 -1.917 -20.896 1.00 0.00 C ATOM 473 CE2 PHE A 36 11.007 -3.746 -20.409 1.00 0.00 C ATOM 474 CZ PHE A 36 10.185 -3.076 -21.293 1.00 0.00 C ATOM 0 H PHE A 36 8.196 -0.451 -16.928 1.00 0.00 H new ATOM 0 HA PHE A 36 9.561 -2.982 -16.240 1.00 0.00 H new ATOM 0 HB2 PHE A 36 10.874 -0.482 -17.373 1.00 0.00 H new ATOM 0 HB3 PHE A 36 11.682 -1.970 -16.922 1.00 0.00 H new ATOM 0 HD1 PHE A 36 9.232 -0.525 -19.310 1.00 0.00 H new ATOM 0 HD2 PHE A 36 11.832 -3.786 -18.442 1.00 0.00 H new ATOM 0 HE1 PHE A 36 8.904 -1.390 -21.585 1.00 0.00 H new ATOM 0 HE2 PHE A 36 11.508 -4.652 -20.717 1.00 0.00 H new ATOM 0 HZ PHE A 36 10.041 -3.457 -22.293 1.00 0.00 H new ATOM 484 N GLY A 37 10.202 -2.073 -14.030 1.00 0.00 N ATOM 485 CA GLY A 37 10.459 -1.562 -12.696 1.00 0.00 C ATOM 486 C GLY A 37 11.857 -1.887 -12.209 1.00 0.00 C ATOM 487 O GLY A 37 12.698 -2.354 -12.979 1.00 0.00 O ATOM 0 H GLY A 37 10.314 -3.082 -14.132 1.00 0.00 H new ATOM 0 HA2 GLY A 37 10.318 -0.481 -12.691 1.00 0.00 H new ATOM 0 HA3 GLY A 37 9.730 -1.982 -12.003 1.00 0.00 H new ATOM 491 N CYS A 38 12.109 -1.640 -10.928 1.00 0.00 N ATOM 492 CA CYS A 38 13.416 -1.906 -10.340 1.00 0.00 C ATOM 493 C CYS A 38 13.273 -2.426 -8.912 1.00 0.00 C ATOM 494 O CYS A 38 12.400 -1.986 -8.163 1.00 0.00 O ATOM 495 CB CYS A 38 14.271 -0.638 -10.350 1.00 0.00 C ATOM 496 SG CYS A 38 14.194 0.298 -11.910 1.00 0.00 S ATOM 0 H CYS A 38 11.424 -1.256 -10.277 1.00 0.00 H new ATOM 0 HA CYS A 38 13.908 -2.672 -10.940 1.00 0.00 H new ATOM 0 HB2 CYS A 38 13.951 0.010 -9.534 1.00 0.00 H new ATOM 0 HB3 CYS A 38 15.308 -0.910 -10.153 1.00 0.00 H new ATOM 501 N CYS A 39 14.137 -3.364 -8.541 1.00 0.00 N ATOM 502 CA CYS A 39 14.109 -3.945 -7.203 1.00 0.00 C ATOM 503 C CYS A 39 15.389 -3.616 -6.441 1.00 0.00 C ATOM 504 O CYS A 39 16.399 -3.238 -7.036 1.00 0.00 O ATOM 505 CB CYS A 39 13.928 -5.462 -7.287 1.00 0.00 C ATOM 506 SG CYS A 39 12.216 -6.022 -7.015 1.00 0.00 S ATOM 0 H CYS A 39 14.866 -3.739 -9.148 1.00 0.00 H new ATOM 0 HA CYS A 39 13.265 -3.514 -6.664 1.00 0.00 H new ATOM 0 HB2 CYS A 39 14.259 -5.803 -8.268 1.00 0.00 H new ATOM 0 HB3 CYS A 39 14.576 -5.936 -6.549 1.00 0.00 H new ATOM 511 N ARG A 40 15.339 -3.762 -5.121 1.00 0.00 N ATOM 512 CA ARG A 40 16.494 -3.480 -4.276 1.00 0.00 C ATOM 513 C ARG A 40 17.691 -4.330 -4.691 1.00 0.00 C ATOM 514 O ARG A 40 17.735 -5.531 -4.424 1.00 0.00 O ATOM 515 CB ARG A 40 16.154 -3.741 -2.808 1.00 0.00 C ATOM 516 CG ARG A 40 14.950 -2.957 -2.313 1.00 0.00 C ATOM 517 CD ARG A 40 15.307 -1.507 -2.028 1.00 0.00 C ATOM 518 NE ARG A 40 16.213 -1.380 -0.889 1.00 0.00 N ATOM 519 CZ ARG A 40 17.530 -1.257 -1.008 1.00 0.00 C ATOM 520 NH1 ARG A 40 18.093 -1.244 -2.209 1.00 0.00 N ATOM 521 NH2 ARG A 40 18.288 -1.146 0.076 1.00 0.00 N ATOM 0 H ARG A 40 14.511 -4.074 -4.613 1.00 0.00 H new ATOM 0 HA ARG A 40 16.756 -2.429 -4.400 1.00 0.00 H new ATOM 0 HB2 ARG A 40 15.965 -4.806 -2.671 1.00 0.00 H new ATOM 0 HB3 ARG A 40 17.018 -3.490 -2.193 1.00 0.00 H new ATOM 0 HG2 ARG A 40 14.157 -2.997 -3.059 1.00 0.00 H new ATOM 0 HG3 ARG A 40 14.560 -3.421 -1.407 1.00 0.00 H new ATOM 0 HD2 ARG A 40 15.771 -1.068 -2.911 1.00 0.00 H new ATOM 0 HD3 ARG A 40 14.396 -0.941 -1.832 1.00 0.00 H new ATOM 0 HE ARG A 40 15.812 -1.386 0.049 1.00 0.00 H new ATOM 0 HH11 ARG A 40 17.514 -1.329 -3.045 1.00 0.00 H new ATOM 0 HH12 ARG A 40 19.105 -1.149 -2.297 1.00 0.00 H new ATOM 0 HH21 ARG A 40 17.859 -1.155 1.001 1.00 0.00 H new ATOM 0 HH22 ARG A 40 19.299 -1.052 -0.016 1.00 0.00 H new ATOM 535 N ILE A 41 18.660 -3.698 -5.346 1.00 0.00 N ATOM 536 CA ILE A 41 19.858 -4.396 -5.796 1.00 0.00 C ATOM 537 C ILE A 41 20.952 -4.353 -4.735 1.00 0.00 C ATOM 538 O ILE A 41 21.503 -5.384 -4.355 1.00 0.00 O ATOM 539 CB ILE A 41 20.403 -3.792 -7.104 1.00 0.00 C ATOM 540 CG1 ILE A 41 19.347 -3.876 -8.209 1.00 0.00 C ATOM 541 CG2 ILE A 41 21.678 -4.506 -7.526 1.00 0.00 C ATOM 542 CD1 ILE A 41 19.826 -3.347 -9.543 1.00 0.00 C ATOM 0 H ILE A 41 18.639 -2.705 -5.577 1.00 0.00 H new ATOM 0 HA ILE A 41 19.570 -5.432 -5.975 1.00 0.00 H new ATOM 0 HB ILE A 41 20.638 -2.742 -6.932 1.00 0.00 H new ATOM 0 HG12 ILE A 41 19.039 -4.915 -8.328 1.00 0.00 H new ATOM 0 HG13 ILE A 41 18.464 -3.316 -7.901 1.00 0.00 H new ATOM 0 HG21 ILE A 41 22.051 -4.068 -8.452 1.00 0.00 H new ATOM 0 HG22 ILE A 41 22.431 -4.399 -6.745 1.00 0.00 H new ATOM 0 HG23 ILE A 41 21.467 -5.564 -7.684 1.00 0.00 H new ATOM 0 HD11 ILE A 41 19.027 -3.438 -10.279 1.00 0.00 H new ATOM 0 HD12 ILE A 41 20.107 -2.299 -9.439 1.00 0.00 H new ATOM 0 HD13 ILE A 41 20.690 -3.923 -9.874 1.00 0.00 H new ATOM 554 N GLY A 42 21.259 -3.150 -4.258 1.00 0.00 N ATOM 555 CA GLY A 42 22.285 -2.994 -3.244 1.00 0.00 C ATOM 556 C GLY A 42 22.936 -1.626 -3.283 1.00 0.00 C ATOM 557 O GLY A 42 22.957 -0.912 -2.280 1.00 0.00 O ATOM 0 H GLY A 42 20.815 -2.281 -4.556 1.00 0.00 H new ATOM 0 HA2 GLY A 42 21.846 -3.156 -2.260 1.00 0.00 H new ATOM 0 HA3 GLY A 42 23.048 -3.760 -3.383 1.00 0.00 H new