USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 193 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 NoAdj-H: A 1 SER H2 : A 1 SER N : A 29 CYS C :(NH2R) USER MOD Single : A 1 SER N :NH3+ -179:sc= 0 (180deg=-0.00162) USER MOD Single : A 1 SER OG : rot -65:sc= 0.0436 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= -4.32! C(o=-4.3!,f=-6!) USER MOD Single : A 16 THR OG1 : rot 41:sc= 0.338 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 180:sc= -0.145 USER MOD Single : A 25 GLN : amide:sc= -0.0421 X(o=-0.042,f=0) USER MOD Single : A 28 THR OG1 : rot 98:sc= 0.134 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 1.353 0.061 -0.011 1.00 0.00 N ATOM 2 CA SER A 1 2.128 0.066 -1.246 1.00 0.00 C ATOM 3 C SER A 1 2.444 -1.358 -1.694 1.00 0.00 C ATOM 4 O SER A 1 3.609 -1.740 -1.809 1.00 0.00 O ATOM 5 CB SER A 1 3.427 0.852 -1.054 1.00 0.00 C ATOM 6 OG SER A 1 4.071 1.083 -2.295 1.00 0.00 O ATOM 0 H1 SER A 1 1.135 1.039 0.266 1.00 0.00 H new ATOM 0 H3 SER A 1 1.904 -0.397 0.743 1.00 0.00 H new ATOM 0 HA SER A 1 1.530 0.548 -2.020 1.00 0.00 H new ATOM 0 HB2 SER A 1 3.211 1.804 -0.570 1.00 0.00 H new ATOM 0 HB3 SER A 1 4.094 0.301 -0.391 1.00 0.00 H new ATOM 0 HG SER A 1 4.362 0.229 -2.677 1.00 0.00 H new ATOM 12 N TRP A 2 1.399 -2.137 -1.946 1.00 0.00 N ATOM 13 CA TRP A 2 1.563 -3.519 -2.382 1.00 0.00 C ATOM 14 C TRP A 2 2.614 -3.622 -3.481 1.00 0.00 C ATOM 15 O TRP A 2 2.667 -2.804 -4.400 1.00 0.00 O ATOM 16 CB TRP A 2 0.230 -4.081 -2.879 1.00 0.00 C ATOM 17 CG TRP A 2 0.329 -5.491 -3.379 1.00 0.00 C ATOM 18 CD1 TRP A 2 -0.043 -6.624 -2.715 1.00 0.00 C ATOM 19 CD2 TRP A 2 0.835 -5.915 -4.649 1.00 0.00 C ATOM 20 NE1 TRP A 2 0.201 -7.728 -3.496 1.00 0.00 N ATOM 21 CE2 TRP A 2 0.739 -7.320 -4.687 1.00 0.00 C ATOM 22 CE3 TRP A 2 1.358 -5.246 -5.759 1.00 0.00 C ATOM 23 CZ2 TRP A 2 1.148 -8.064 -5.791 1.00 0.00 C ATOM 24 CZ3 TRP A 2 1.764 -5.986 -6.853 1.00 0.00 C ATOM 25 CH2 TRP A 2 1.656 -7.383 -6.863 1.00 0.00 C ATOM 0 H TRP A 2 0.429 -1.836 -1.856 1.00 0.00 H new ATOM 0 HA TRP A 2 1.900 -4.106 -1.527 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -0.498 -4.041 -2.069 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -0.148 -3.445 -3.679 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -0.467 -6.649 -1.722 1.00 0.00 H new ATOM 0 HE1 TRP A 2 0.012 -8.695 -3.231 1.00 0.00 H new ATOM 0 HE3 TRP A 2 1.443 -4.169 -5.762 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 1.067 -9.141 -5.800 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 2.172 -5.479 -7.715 1.00 0.00 H new ATOM 0 HH2 TRP A 2 1.980 -7.933 -7.734 1.00 0.00 H new ATOM 36 N PRO A 3 3.471 -4.649 -3.389 1.00 0.00 N ATOM 37 CA PRO A 3 3.418 -5.629 -2.299 1.00 0.00 C ATOM 38 C PRO A 3 3.838 -5.030 -0.961 1.00 0.00 C ATOM 39 O PRO A 3 3.240 -5.323 0.075 1.00 0.00 O ATOM 40 CB PRO A 3 4.415 -6.704 -2.740 1.00 0.00 C ATOM 41 CG PRO A 3 5.365 -5.993 -3.641 1.00 0.00 C ATOM 42 CD PRO A 3 4.559 -4.934 -4.340 1.00 0.00 C ATOM 0 HA PRO A 3 2.408 -6.005 -2.138 1.00 0.00 H new ATOM 0 HB2 PRO A 3 4.931 -7.140 -1.885 1.00 0.00 H new ATOM 0 HB3 PRO A 3 3.913 -7.521 -3.259 1.00 0.00 H new ATOM 0 HG2 PRO A 3 6.183 -5.550 -3.074 1.00 0.00 H new ATOM 0 HG3 PRO A 3 5.811 -6.681 -4.359 1.00 0.00 H new ATOM 0 HD2 PRO A 3 5.156 -4.045 -4.546 1.00 0.00 H new ATOM 0 HD3 PRO A 3 4.174 -5.288 -5.296 1.00 0.00 H new ATOM 50 N ILE A 4 4.868 -4.191 -0.990 1.00 0.00 N ATOM 51 CA ILE A 4 5.365 -3.550 0.221 1.00 0.00 C ATOM 52 C ILE A 4 4.219 -2.996 1.060 1.00 0.00 C ATOM 53 O ILE A 4 3.134 -2.723 0.546 1.00 0.00 O ATOM 54 CB ILE A 4 6.345 -2.409 -0.108 1.00 0.00 C ATOM 55 CG1 ILE A 4 7.408 -2.889 -1.098 1.00 0.00 C ATOM 56 CG2 ILE A 4 6.996 -1.886 1.165 1.00 0.00 C ATOM 57 CD1 ILE A 4 8.096 -4.167 -0.673 1.00 0.00 C ATOM 0 H ILE A 4 5.374 -3.939 -1.839 1.00 0.00 H new ATOM 0 HA ILE A 4 5.891 -4.316 0.791 1.00 0.00 H new ATOM 0 HB ILE A 4 5.788 -1.594 -0.570 1.00 0.00 H new ATOM 0 HG12 ILE A 4 6.943 -3.043 -2.072 1.00 0.00 H new ATOM 0 HG13 ILE A 4 8.157 -2.107 -1.222 1.00 0.00 H new ATOM 0 HG21 ILE A 4 7.686 -1.080 0.916 1.00 0.00 H new ATOM 0 HG22 ILE A 4 6.226 -1.510 1.839 1.00 0.00 H new ATOM 0 HG23 ILE A 4 7.542 -2.693 1.653 1.00 0.00 H new ATOM 0 HD11 ILE A 4 8.837 -4.448 -1.422 1.00 0.00 H new ATOM 0 HD12 ILE A 4 8.590 -4.013 0.286 1.00 0.00 H new ATOM 0 HD13 ILE A 4 7.358 -4.963 -0.577 1.00 0.00 H new ATOM 69 N CYS A 5 4.468 -2.830 2.355 1.00 0.00 N ATOM 70 CA CYS A 5 3.458 -2.306 3.267 1.00 0.00 C ATOM 71 C CYS A 5 3.933 -1.011 3.920 1.00 0.00 C ATOM 72 O CYS A 5 5.107 -0.870 4.262 1.00 0.00 O ATOM 73 CB CYS A 5 3.127 -3.342 4.344 1.00 0.00 C ATOM 74 SG CYS A 5 1.760 -4.462 3.903 1.00 0.00 S ATOM 0 H CYS A 5 5.361 -3.051 2.796 1.00 0.00 H new ATOM 0 HA CYS A 5 2.559 -2.092 2.689 1.00 0.00 H new ATOM 0 HB2 CYS A 5 4.018 -3.936 4.548 1.00 0.00 H new ATOM 0 HB3 CYS A 5 2.873 -2.822 5.268 1.00 0.00 H new ATOM 79 N LYS A 6 3.013 -0.068 4.089 1.00 0.00 N ATOM 80 CA LYS A 6 3.335 1.215 4.701 1.00 0.00 C ATOM 81 C LYS A 6 2.127 1.785 5.438 1.00 0.00 C ATOM 82 O LYS A 6 1.008 1.759 4.926 1.00 0.00 O ATOM 83 CB LYS A 6 3.811 2.206 3.637 1.00 0.00 C ATOM 84 CG LYS A 6 5.302 2.127 3.356 1.00 0.00 C ATOM 85 CD LYS A 6 5.584 1.427 2.037 1.00 0.00 C ATOM 86 CE LYS A 6 7.056 1.515 1.664 1.00 0.00 C ATOM 87 NZ LYS A 6 7.245 1.854 0.226 1.00 0.00 N ATOM 0 H LYS A 6 2.037 -0.168 3.810 1.00 0.00 H new ATOM 0 HA LYS A 6 4.136 1.054 5.423 1.00 0.00 H new ATOM 0 HB2 LYS A 6 3.265 2.023 2.712 1.00 0.00 H new ATOM 0 HB3 LYS A 6 3.563 3.218 3.958 1.00 0.00 H new ATOM 0 HG2 LYS A 6 5.723 3.132 3.333 1.00 0.00 H new ATOM 0 HG3 LYS A 6 5.798 1.593 4.166 1.00 0.00 H new ATOM 0 HD2 LYS A 6 5.287 0.381 2.108 1.00 0.00 H new ATOM 0 HD3 LYS A 6 4.980 1.876 1.249 1.00 0.00 H new ATOM 0 HE2 LYS A 6 7.543 2.270 2.282 1.00 0.00 H new ATOM 0 HE3 LYS A 6 7.543 0.564 1.880 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 8.261 1.905 0.012 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 6.803 1.121 -0.365 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 6.803 2.774 0.025 1.00 0.00 H new ATOM 101 N ARG A 7 2.362 2.301 6.640 1.00 0.00 N ATOM 102 CA ARG A 7 1.293 2.878 7.446 1.00 0.00 C ATOM 103 C ARG A 7 0.835 4.213 6.866 1.00 0.00 C ATOM 104 O ARG A 7 -0.233 4.305 6.262 1.00 0.00 O ATOM 105 CB ARG A 7 1.760 3.070 8.890 1.00 0.00 C ATOM 106 CG ARG A 7 0.808 3.902 9.733 1.00 0.00 C ATOM 107 CD ARG A 7 0.511 3.230 11.065 1.00 0.00 C ATOM 108 NE ARG A 7 1.350 3.751 12.140 1.00 0.00 N ATOM 109 CZ ARG A 7 1.135 4.916 12.742 1.00 0.00 C ATOM 110 NH1 ARG A 7 0.112 5.676 12.375 1.00 0.00 N ATOM 111 NH2 ARG A 7 1.943 5.322 13.712 1.00 0.00 N ATOM 0 H ARG A 7 3.283 2.331 7.077 1.00 0.00 H new ATOM 0 HA ARG A 7 0.450 2.187 7.433 1.00 0.00 H new ATOM 0 HB2 ARG A 7 1.884 2.092 9.356 1.00 0.00 H new ATOM 0 HB3 ARG A 7 2.740 3.548 8.885 1.00 0.00 H new ATOM 0 HG2 ARG A 7 1.242 4.886 9.910 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -0.123 4.057 9.187 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -0.538 3.378 11.320 1.00 0.00 H new ATOM 0 HD3 ARG A 7 0.667 2.155 10.972 1.00 0.00 H new ATOM 0 HE ARG A 7 2.145 3.190 12.446 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -0.512 5.367 11.629 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -0.051 6.570 12.838 1.00 0.00 H new ATOM 0 HH21 ARG A 7 2.731 4.740 13.997 1.00 0.00 H new ATOM 0 HH22 ARG A 7 1.777 6.216 14.173 1.00 0.00 H new ATOM 125 N ASN A 8 1.651 5.245 7.056 1.00 0.00 N ATOM 126 CA ASN A 8 1.329 6.576 6.553 1.00 0.00 C ATOM 127 C ASN A 8 2.194 6.924 5.345 1.00 0.00 C ATOM 128 O ASN A 8 2.398 8.097 5.032 1.00 0.00 O ATOM 129 CB ASN A 8 1.525 7.621 7.653 1.00 0.00 C ATOM 130 CG ASN A 8 2.937 7.620 8.207 1.00 0.00 C ATOM 131 OD1 ASN A 8 3.739 8.499 7.893 1.00 0.00 O ATOM 132 ND2 ASN A 8 3.246 6.630 9.035 1.00 0.00 N ATOM 0 H ASN A 8 2.539 5.185 7.554 1.00 0.00 H new ATOM 0 HA ASN A 8 0.284 6.577 6.242 1.00 0.00 H new ATOM 0 HB2 ASN A 8 1.294 8.610 7.256 1.00 0.00 H new ATOM 0 HB3 ASN A 8 0.820 7.429 8.462 1.00 0.00 H new ATOM 0 HD21 ASN A 8 4.181 6.576 9.439 1.00 0.00 H new ATOM 0 HD22 ASN A 8 2.549 5.923 9.267 1.00 0.00 H new ATOM 139 N GLY A 9 2.700 5.897 4.670 1.00 0.00 N ATOM 140 CA GLY A 9 3.536 6.115 3.504 1.00 0.00 C ATOM 141 C GLY A 9 5.013 5.973 3.815 1.00 0.00 C ATOM 142 O GLY A 9 5.857 6.574 3.148 1.00 0.00 O ATOM 0 H GLY A 9 2.546 4.918 4.910 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.262 5.403 2.726 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.346 7.112 3.106 1.00 0.00 H new ATOM 146 N LEU A 10 5.328 5.179 4.832 1.00 0.00 N ATOM 147 CA LEU A 10 6.714 4.961 5.232 1.00 0.00 C ATOM 148 C LEU A 10 6.942 3.507 5.635 1.00 0.00 C ATOM 149 O LEU A 10 6.030 2.809 6.077 1.00 0.00 O ATOM 150 CB LEU A 10 7.082 5.887 6.393 1.00 0.00 C ATOM 151 CG LEU A 10 6.879 7.383 6.148 1.00 0.00 C ATOM 152 CD1 LEU A 10 6.568 8.100 7.453 1.00 0.00 C ATOM 153 CD2 LEU A 10 8.108 7.987 5.485 1.00 0.00 C ATOM 0 H LEU A 10 4.643 4.675 5.395 1.00 0.00 H new ATOM 0 HA LEU A 10 7.353 5.187 4.378 1.00 0.00 H new ATOM 0 HB2 LEU A 10 6.492 5.598 7.263 1.00 0.00 H new ATOM 0 HB3 LEU A 10 8.129 5.719 6.648 1.00 0.00 H new ATOM 0 HG LEU A 10 6.030 7.510 5.476 1.00 0.00 H new ATOM 0 HD11 LEU A 10 6.427 9.163 7.259 1.00 0.00 H new ATOM 0 HD12 LEU A 10 5.658 7.686 7.888 1.00 0.00 H new ATOM 0 HD13 LEU A 10 7.396 7.965 8.149 1.00 0.00 H new ATOM 0 HD21 LEU A 10 7.945 9.052 5.318 1.00 0.00 H new ATOM 0 HD22 LEU A 10 8.975 7.849 6.131 1.00 0.00 H new ATOM 0 HD23 LEU A 10 8.286 7.493 4.530 1.00 0.00 H new ATOM 165 N PRO A 11 8.190 3.040 5.481 1.00 0.00 N ATOM 166 CA PRO A 11 8.569 1.666 5.826 1.00 0.00 C ATOM 167 C PRO A 11 8.557 1.422 7.331 1.00 0.00 C ATOM 168 O PRO A 11 9.610 1.293 7.957 1.00 0.00 O ATOM 169 CB PRO A 11 9.991 1.541 5.274 1.00 0.00 C ATOM 170 CG PRO A 11 10.512 2.937 5.251 1.00 0.00 C ATOM 171 CD PRO A 11 9.328 3.816 4.960 1.00 0.00 C ATOM 0 HA PRO A 11 7.872 0.935 5.415 1.00 0.00 H new ATOM 0 HB2 PRO A 11 10.606 0.899 5.905 1.00 0.00 H new ATOM 0 HB3 PRO A 11 9.991 1.102 4.276 1.00 0.00 H new ATOM 0 HG2 PRO A 11 10.967 3.199 6.206 1.00 0.00 H new ATOM 0 HG3 PRO A 11 11.282 3.054 4.488 1.00 0.00 H new ATOM 0 HD2 PRO A 11 9.415 4.783 5.455 1.00 0.00 H new ATOM 0 HD3 PRO A 11 9.226 4.012 3.893 1.00 0.00 H new ATOM 179 N VAL A 12 7.361 1.359 7.907 1.00 0.00 N ATOM 180 CA VAL A 12 7.213 1.128 9.339 1.00 0.00 C ATOM 181 C VAL A 12 6.632 -0.254 9.615 1.00 0.00 C ATOM 182 O VAL A 12 6.781 -0.794 10.712 1.00 0.00 O ATOM 183 CB VAL A 12 6.309 2.192 9.988 1.00 0.00 C ATOM 184 CG1 VAL A 12 6.910 3.579 9.818 1.00 0.00 C ATOM 185 CG2 VAL A 12 4.908 2.133 9.398 1.00 0.00 C ATOM 0 H VAL A 12 6.480 1.465 7.404 1.00 0.00 H new ATOM 0 HA VAL A 12 8.210 1.194 9.775 1.00 0.00 H new ATOM 0 HB VAL A 12 6.238 1.981 11.055 1.00 0.00 H new ATOM 0 HG11 VAL A 12 6.257 4.318 10.283 1.00 0.00 H new ATOM 0 HG12 VAL A 12 7.891 3.611 10.293 1.00 0.00 H new ATOM 0 HG13 VAL A 12 7.013 3.803 8.756 1.00 0.00 H new ATOM 0 HG21 VAL A 12 4.283 2.892 9.868 1.00 0.00 H new ATOM 0 HG22 VAL A 12 4.957 2.317 8.325 1.00 0.00 H new ATOM 0 HG23 VAL A 12 4.479 1.147 9.577 1.00 0.00 H new ATOM 195 N CYS A 13 5.968 -0.822 8.614 1.00 0.00 N ATOM 196 CA CYS A 13 5.364 -2.142 8.748 1.00 0.00 C ATOM 197 C CYS A 13 6.405 -3.240 8.549 1.00 0.00 C ATOM 198 O CYS A 13 6.336 -4.296 9.176 1.00 0.00 O ATOM 199 CB CYS A 13 4.229 -2.311 7.736 1.00 0.00 C ATOM 200 SG CYS A 13 3.168 -0.841 7.556 1.00 0.00 S ATOM 0 H CYS A 13 5.835 -0.388 7.700 1.00 0.00 H new ATOM 0 HA CYS A 13 4.959 -2.228 9.756 1.00 0.00 H new ATOM 0 HB2 CYS A 13 4.657 -2.558 6.764 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.611 -3.157 8.037 1.00 0.00 H new ATOM 205 N GLY A 14 7.369 -2.982 7.671 1.00 0.00 N ATOM 206 CA GLY A 14 8.411 -3.956 7.405 1.00 0.00 C ATOM 207 C GLY A 14 7.852 -5.306 6.999 1.00 0.00 C ATOM 208 O GLY A 14 8.357 -6.345 7.421 1.00 0.00 O ATOM 0 H GLY A 14 7.447 -2.115 7.139 1.00 0.00 H new ATOM 0 HA2 GLY A 14 9.060 -3.582 6.613 1.00 0.00 H new ATOM 0 HA3 GLY A 14 9.029 -4.075 8.295 1.00 0.00 H new ATOM 212 N GLU A 15 6.806 -5.289 6.179 1.00 0.00 N ATOM 213 CA GLU A 15 6.177 -6.521 5.718 1.00 0.00 C ATOM 214 C GLU A 15 5.733 -6.395 4.264 1.00 0.00 C ATOM 215 O GLU A 15 5.673 -5.295 3.714 1.00 0.00 O ATOM 216 CB GLU A 15 4.977 -6.869 6.601 1.00 0.00 C ATOM 217 CG GLU A 15 3.934 -5.766 6.672 1.00 0.00 C ATOM 218 CD GLU A 15 3.179 -5.760 7.987 1.00 0.00 C ATOM 219 OE1 GLU A 15 3.759 -5.318 9.001 1.00 0.00 O ATOM 220 OE2 GLU A 15 2.010 -6.197 8.003 1.00 0.00 O ATOM 0 H GLU A 15 6.377 -4.436 5.820 1.00 0.00 H new ATOM 0 HA GLU A 15 6.913 -7.322 5.786 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.508 -7.777 6.221 1.00 0.00 H new ATOM 0 HB3 GLU A 15 5.330 -7.090 7.609 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.421 -4.801 6.533 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.226 -5.887 5.852 1.00 0.00 H new ATOM 227 N THR A 16 5.423 -7.530 3.645 1.00 0.00 N ATOM 228 CA THR A 16 4.985 -7.548 2.255 1.00 0.00 C ATOM 229 C THR A 16 3.680 -8.321 2.099 1.00 0.00 C ATOM 230 O THR A 16 3.645 -9.540 2.268 1.00 0.00 O ATOM 231 CB THR A 16 6.053 -8.176 1.339 1.00 0.00 C ATOM 232 OG1 THR A 16 6.468 -9.441 1.865 1.00 0.00 O ATOM 233 CG2 THR A 16 7.257 -7.257 1.203 1.00 0.00 C ATOM 0 H THR A 16 5.467 -8.449 4.085 1.00 0.00 H new ATOM 0 HA THR A 16 4.827 -6.511 1.960 1.00 0.00 H new ATOM 0 HB THR A 16 5.614 -8.321 0.352 1.00 0.00 H new ATOM 0 HG1 THR A 16 5.687 -9.926 2.205 1.00 0.00 H new ATOM 0 HG21 THR A 16 7.998 -7.721 0.552 1.00 0.00 H new ATOM 0 HG22 THR A 16 6.942 -6.306 0.774 1.00 0.00 H new ATOM 0 HG23 THR A 16 7.696 -7.084 2.186 1.00 0.00 H new ATOM 241 N CYS A 17 2.609 -7.604 1.775 1.00 0.00 N ATOM 242 CA CYS A 17 1.301 -8.222 1.596 1.00 0.00 C ATOM 243 C CYS A 17 1.152 -8.781 0.184 1.00 0.00 C ATOM 244 O CYS A 17 1.523 -8.132 -0.796 1.00 0.00 O ATOM 245 CB CYS A 17 0.192 -7.206 1.874 1.00 0.00 C ATOM 246 SG CYS A 17 0.258 -5.725 0.815 1.00 0.00 S ATOM 0 H CYS A 17 2.622 -6.594 1.631 1.00 0.00 H new ATOM 0 HA CYS A 17 1.216 -9.046 2.305 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.774 -7.693 1.740 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.251 -6.896 2.917 1.00 0.00 H new ATOM 251 N THR A 18 0.607 -9.989 0.086 1.00 0.00 N ATOM 252 CA THR A 18 0.409 -10.636 -1.205 1.00 0.00 C ATOM 253 C THR A 18 -1.061 -10.968 -1.435 1.00 0.00 C ATOM 254 O THR A 18 -1.395 -11.804 -2.276 1.00 0.00 O ATOM 255 CB THR A 18 1.239 -11.929 -1.318 1.00 0.00 C ATOM 256 OG1 THR A 18 1.342 -12.559 -0.037 1.00 0.00 O ATOM 257 CG2 THR A 18 2.631 -11.633 -1.856 1.00 0.00 C ATOM 0 H THR A 18 0.295 -10.540 0.886 1.00 0.00 H new ATOM 0 HA THR A 18 0.742 -9.931 -1.966 1.00 0.00 H new ATOM 0 HB THR A 18 0.733 -12.600 -2.012 1.00 0.00 H new ATOM 0 HG1 THR A 18 1.870 -13.381 -0.118 1.00 0.00 H new ATOM 0 HG21 THR A 18 3.199 -12.561 -1.927 1.00 0.00 H new ATOM 0 HG22 THR A 18 2.550 -11.180 -2.844 1.00 0.00 H new ATOM 0 HG23 THR A 18 3.143 -10.945 -1.183 1.00 0.00 H new ATOM 265 N LEU A 19 -1.936 -10.309 -0.683 1.00 0.00 N ATOM 266 CA LEU A 19 -3.372 -10.534 -0.806 1.00 0.00 C ATOM 267 C LEU A 19 -4.133 -9.212 -0.795 1.00 0.00 C ATOM 268 O LEU A 19 -5.356 -9.189 -0.671 1.00 0.00 O ATOM 269 CB LEU A 19 -3.867 -11.429 0.332 1.00 0.00 C ATOM 270 CG LEU A 19 -2.929 -11.570 1.531 1.00 0.00 C ATOM 271 CD1 LEU A 19 -2.766 -10.236 2.242 1.00 0.00 C ATOM 272 CD2 LEU A 19 -3.449 -12.629 2.493 1.00 0.00 C ATOM 0 H LEU A 19 -1.676 -9.615 0.018 1.00 0.00 H new ATOM 0 HA LEU A 19 -3.557 -11.031 -1.758 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -4.821 -11.038 0.686 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -4.060 -12.423 -0.072 1.00 0.00 H new ATOM 0 HG LEU A 19 -1.951 -11.886 1.167 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -2.095 -10.357 3.092 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.348 -9.504 1.551 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -3.738 -9.890 2.593 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -2.769 -12.716 3.340 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -4.438 -12.342 2.850 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -3.512 -13.588 1.979 1.00 0.00 H new ATOM 284 N GLY A 20 -3.398 -8.111 -0.928 1.00 0.00 N ATOM 285 CA GLY A 20 -4.021 -6.800 -0.934 1.00 0.00 C ATOM 286 C GLY A 20 -4.346 -6.307 0.462 1.00 0.00 C ATOM 287 O GLY A 20 -5.383 -5.681 0.683 1.00 0.00 O ATOM 0 H GLY A 20 -2.383 -8.104 -1.032 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -3.356 -6.087 -1.422 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -4.936 -6.839 -1.525 1.00 0.00 H new ATOM 291 N THR A 21 -3.456 -6.589 1.410 1.00 0.00 N ATOM 292 CA THR A 21 -3.654 -6.172 2.792 1.00 0.00 C ATOM 293 C THR A 21 -2.500 -6.632 3.676 1.00 0.00 C ATOM 294 O THR A 21 -2.072 -7.784 3.605 1.00 0.00 O ATOM 295 CB THR A 21 -4.974 -6.725 3.362 1.00 0.00 C ATOM 296 OG1 THR A 21 -5.047 -6.466 4.769 1.00 0.00 O ATOM 297 CG2 THR A 21 -5.088 -8.221 3.110 1.00 0.00 C ATOM 0 H THR A 21 -2.591 -7.104 1.245 1.00 0.00 H new ATOM 0 HA THR A 21 -3.695 -5.083 2.791 1.00 0.00 H new ATOM 0 HB THR A 21 -5.800 -6.224 2.857 1.00 0.00 H new ATOM 0 HG1 THR A 21 -5.890 -6.819 5.123 1.00 0.00 H new ATOM 0 HG21 THR A 21 -6.028 -8.589 3.521 1.00 0.00 H new ATOM 0 HG22 THR A 21 -5.062 -8.412 2.037 1.00 0.00 H new ATOM 0 HG23 THR A 21 -4.256 -8.735 3.591 1.00 0.00 H new ATOM 305 N CYS A 22 -2.002 -5.725 4.509 1.00 0.00 N ATOM 306 CA CYS A 22 -0.897 -6.037 5.408 1.00 0.00 C ATOM 307 C CYS A 22 -1.337 -7.019 6.490 1.00 0.00 C ATOM 308 O CYS A 22 -2.516 -7.092 6.834 1.00 0.00 O ATOM 309 CB CYS A 22 -0.359 -4.758 6.052 1.00 0.00 C ATOM 310 SG CYS A 22 0.162 -3.486 4.857 1.00 0.00 S ATOM 0 H CYS A 22 -2.346 -4.767 4.580 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.104 -6.501 4.822 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.129 -4.339 6.700 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.489 -5.013 6.688 1.00 0.00 H new ATOM 315 N SER A 23 -0.380 -7.772 7.022 1.00 0.00 N ATOM 316 CA SER A 23 -0.668 -8.752 8.063 1.00 0.00 C ATOM 317 C SER A 23 -1.133 -8.064 9.343 1.00 0.00 C ATOM 318 O SER A 23 -1.836 -8.658 10.161 1.00 0.00 O ATOM 319 CB SER A 23 0.570 -9.604 8.349 1.00 0.00 C ATOM 320 OG SER A 23 0.430 -10.906 7.807 1.00 0.00 O ATOM 0 H SER A 23 0.602 -7.722 6.749 1.00 0.00 H new ATOM 0 HA SER A 23 -1.470 -9.399 7.706 1.00 0.00 H new ATOM 0 HB2 SER A 23 1.452 -9.123 7.925 1.00 0.00 H new ATOM 0 HB3 SER A 23 0.729 -9.670 9.425 1.00 0.00 H new ATOM 0 HG SER A 23 1.235 -11.430 8.002 1.00 0.00 H new ATOM 326 N THR A 24 -0.734 -6.807 9.510 1.00 0.00 N ATOM 327 CA THR A 24 -1.107 -6.037 10.690 1.00 0.00 C ATOM 328 C THR A 24 -2.449 -5.343 10.492 1.00 0.00 C ATOM 329 O THR A 24 -3.013 -5.365 9.398 1.00 0.00 O ATOM 330 CB THR A 24 -0.040 -4.979 11.031 1.00 0.00 C ATOM 331 OG1 THR A 24 -0.301 -4.419 12.323 1.00 0.00 O ATOM 332 CG2 THR A 24 -0.022 -3.873 9.987 1.00 0.00 C ATOM 0 H THR A 24 -0.152 -6.300 8.843 1.00 0.00 H new ATOM 0 HA THR A 24 -1.185 -6.743 11.516 1.00 0.00 H new ATOM 0 HB THR A 24 0.935 -5.467 11.037 1.00 0.00 H new ATOM 0 HG1 THR A 24 0.382 -3.749 12.533 1.00 0.00 H new ATOM 0 HG21 THR A 24 0.739 -3.138 10.249 1.00 0.00 H new ATOM 0 HG22 THR A 24 0.206 -4.299 9.010 1.00 0.00 H new ATOM 0 HG23 THR A 24 -0.998 -3.389 9.953 1.00 0.00 H new ATOM 340 N GLN A 25 -2.955 -4.728 11.556 1.00 0.00 N ATOM 341 CA GLN A 25 -4.233 -4.028 11.498 1.00 0.00 C ATOM 342 C GLN A 25 -4.039 -2.527 11.687 1.00 0.00 C ATOM 343 O GLN A 25 -4.808 -1.876 12.393 1.00 0.00 O ATOM 344 CB GLN A 25 -5.185 -4.570 12.565 1.00 0.00 C ATOM 345 CG GLN A 25 -6.652 -4.311 12.259 1.00 0.00 C ATOM 346 CD GLN A 25 -7.454 -3.970 13.499 1.00 0.00 C ATOM 347 OE1 GLN A 25 -8.229 -3.012 13.508 1.00 0.00 O ATOM 348 NE2 GLN A 25 -7.274 -4.753 14.556 1.00 0.00 N ATOM 0 H GLN A 25 -2.500 -4.700 12.468 1.00 0.00 H new ATOM 0 HA GLN A 25 -4.668 -4.199 10.514 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -5.028 -5.644 12.669 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -4.937 -4.117 13.525 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -6.731 -3.493 11.543 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -7.082 -5.193 11.784 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -6.622 -5.536 14.506 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -7.787 -4.572 15.418 1.00 0.00 H new ATOM 357 N GLY A 26 -3.006 -1.983 11.051 1.00 0.00 N ATOM 358 CA GLY A 26 -2.730 -0.563 11.162 1.00 0.00 C ATOM 359 C GLY A 26 -1.799 -0.066 10.074 1.00 0.00 C ATOM 360 O GLY A 26 -1.118 0.946 10.244 1.00 0.00 O ATOM 0 H GLY A 26 -2.355 -2.501 10.461 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -3.668 -0.009 11.114 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -2.287 -0.357 12.137 1.00 0.00 H new ATOM 364 N CYS A 27 -1.767 -0.779 8.954 1.00 0.00 N ATOM 365 CA CYS A 27 -0.911 -0.407 7.834 1.00 0.00 C ATOM 366 C CYS A 27 -1.718 -0.302 6.544 1.00 0.00 C ATOM 367 O CYS A 27 -2.934 -0.496 6.541 1.00 0.00 O ATOM 368 CB CYS A 27 0.214 -1.430 7.663 1.00 0.00 C ATOM 369 SG CYS A 27 1.629 -1.173 8.781 1.00 0.00 S ATOM 0 H CYS A 27 -2.325 -1.619 8.797 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.476 0.569 8.050 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.189 -2.429 7.829 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.568 -1.396 6.633 1.00 0.00 H new ATOM 374 N THR A 28 -1.033 0.007 5.447 1.00 0.00 N ATOM 375 CA THR A 28 -1.686 0.140 4.150 1.00 0.00 C ATOM 376 C THR A 28 -0.719 -0.173 3.014 1.00 0.00 C ATOM 377 O THR A 28 0.230 0.573 2.769 1.00 0.00 O ATOM 378 CB THR A 28 -2.255 1.557 3.950 1.00 0.00 C ATOM 379 OG1 THR A 28 -2.182 2.292 5.176 1.00 0.00 O ATOM 380 CG2 THR A 28 -3.698 1.498 3.473 1.00 0.00 C ATOM 0 H THR A 28 -0.026 0.170 5.431 1.00 0.00 H new ATOM 0 HA THR A 28 -2.506 -0.578 4.133 1.00 0.00 H new ATOM 0 HB THR A 28 -1.658 2.060 3.190 1.00 0.00 H new ATOM 0 HG1 THR A 28 -1.385 2.862 5.169 1.00 0.00 H new ATOM 0 HG21 THR A 28 -4.079 2.511 3.339 1.00 0.00 H new ATOM 0 HG22 THR A 28 -3.746 0.964 2.524 1.00 0.00 H new ATOM 0 HG23 THR A 28 -4.305 0.978 4.214 1.00 0.00 H new ATOM 388 N CYS A 29 -0.965 -1.280 2.321 1.00 0.00 N ATOM 389 CA CYS A 29 -0.117 -1.692 1.210 1.00 0.00 C ATOM 390 C CYS A 29 0.085 -0.544 0.225 1.00 0.00 C ATOM 391 O CYS A 29 -0.767 -0.286 -0.626 1.00 0.00 O ATOM 392 CB CYS A 29 -0.731 -2.894 0.490 1.00 0.00 C ATOM 393 SG CYS A 29 -0.987 -4.348 1.557 1.00 0.00 S ATOM 0 H CYS A 29 -1.746 -1.908 2.510 1.00 0.00 H new ATOM 0 HA CYS A 29 0.855 -1.977 1.614 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -1.689 -2.597 0.062 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -0.084 -3.176 -0.341 1.00 0.00 H new