USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=7 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot -61:sc= 0.0262 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= -1.3 K(o=-1.3,f=0) USER MOD Single : A 16 THR OG1 : rot 34:sc= 0.812 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= -0.143 USER MOD Single : A 25 GLN : amide:sc= -0.0982 X(o=-0.098,f=0) USER MOD Single : A 28 THR OG1 : rot -27:sc= 1.59 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 1.029 -0.072 -0.133 1.00 0.00 N ATOM 2 CA SER A 1 1.875 -0.038 -1.320 1.00 0.00 C ATOM 3 C SER A 1 2.275 -1.448 -1.743 1.00 0.00 C ATOM 4 O SER A 1 3.460 -1.765 -1.847 1.00 0.00 O ATOM 5 CB SER A 1 3.127 0.801 -1.056 1.00 0.00 C ATOM 6 OG SER A 1 3.794 1.117 -2.266 1.00 0.00 O ATOM 0 H1 SER A 1 0.769 0.898 0.136 1.00 0.00 H new ATOM 0 H3 SER A 1 1.546 -0.522 0.649 1.00 0.00 H new ATOM 0 HA SER A 1 1.304 0.418 -2.129 1.00 0.00 H new ATOM 0 HB2 SER A 1 2.850 1.720 -0.539 1.00 0.00 H new ATOM 0 HB3 SER A 1 3.802 0.255 -0.397 1.00 0.00 H new ATOM 0 HG SER A 1 4.078 0.290 -2.709 1.00 0.00 H new ATOM 12 N TRP A 2 1.277 -2.291 -1.986 1.00 0.00 N ATOM 13 CA TRP A 2 1.524 -3.668 -2.398 1.00 0.00 C ATOM 14 C TRP A 2 2.576 -3.727 -3.499 1.00 0.00 C ATOM 15 O TRP A 2 2.579 -2.924 -4.432 1.00 0.00 O ATOM 16 CB TRP A 2 0.226 -4.318 -2.881 1.00 0.00 C ATOM 17 CG TRP A 2 0.408 -5.727 -3.357 1.00 0.00 C ATOM 18 CD1 TRP A 2 0.107 -6.869 -2.672 1.00 0.00 C ATOM 19 CD2 TRP A 2 0.936 -6.143 -4.622 1.00 0.00 C ATOM 20 NE1 TRP A 2 0.415 -7.970 -3.435 1.00 0.00 N ATOM 21 CE2 TRP A 2 0.924 -7.551 -4.635 1.00 0.00 C ATOM 22 CE3 TRP A 2 1.414 -5.462 -5.745 1.00 0.00 C ATOM 23 CZ2 TRP A 2 1.374 -8.288 -5.727 1.00 0.00 C ATOM 24 CZ3 TRP A 2 1.861 -6.195 -6.827 1.00 0.00 C ATOM 25 CH2 TRP A 2 1.838 -7.596 -6.813 1.00 0.00 C ATOM 0 H TRP A 2 0.290 -2.045 -1.905 1.00 0.00 H new ATOM 0 HA TRP A 2 1.898 -4.217 -1.534 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -0.501 -4.308 -2.069 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -0.192 -3.720 -3.691 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -0.312 -6.902 -1.677 1.00 0.00 H new ATOM 0 HE1 TRP A 2 0.285 -8.942 -3.153 1.00 0.00 H new ATOM 0 HE3 TRP A 2 1.433 -4.382 -5.766 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 1.358 -9.368 -5.718 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 2.235 -5.679 -7.699 1.00 0.00 H new ATOM 0 HH2 TRP A 2 2.193 -8.140 -7.676 1.00 0.00 H new ATOM 36 N PRO A 3 3.493 -4.700 -3.392 1.00 0.00 N ATOM 37 CA PRO A 3 3.501 -5.662 -2.286 1.00 0.00 C ATOM 38 C PRO A 3 3.887 -5.017 -0.959 1.00 0.00 C ATOM 39 O PRO A 3 3.292 -5.307 0.079 1.00 0.00 O ATOM 40 CB PRO A 3 4.558 -6.684 -2.712 1.00 0.00 C ATOM 41 CG PRO A 3 5.463 -5.934 -3.628 1.00 0.00 C ATOM 42 CD PRO A 3 4.594 -4.936 -4.342 1.00 0.00 C ATOM 0 HA PRO A 3 2.515 -6.094 -2.115 1.00 0.00 H new ATOM 0 HB2 PRO A 3 5.101 -7.074 -1.851 1.00 0.00 H new ATOM 0 HB3 PRO A 3 4.103 -7.537 -3.216 1.00 0.00 H new ATOM 0 HG2 PRO A 3 6.255 -5.434 -3.071 1.00 0.00 H new ATOM 0 HG3 PRO A 3 5.947 -6.607 -4.336 1.00 0.00 H new ATOM 0 HD2 PRO A 3 5.137 -4.017 -4.564 1.00 0.00 H new ATOM 0 HD3 PRO A 3 4.229 -5.328 -5.291 1.00 0.00 H new ATOM 50 N ILE A 4 4.886 -4.142 -1.001 1.00 0.00 N ATOM 51 CA ILE A 4 5.350 -3.455 0.198 1.00 0.00 C ATOM 52 C ILE A 4 4.176 -2.947 1.029 1.00 0.00 C ATOM 53 O ILE A 4 3.078 -2.742 0.512 1.00 0.00 O ATOM 54 CB ILE A 4 6.268 -2.269 -0.152 1.00 0.00 C ATOM 55 CG1 ILE A 4 7.354 -2.710 -1.136 1.00 0.00 C ATOM 56 CG2 ILE A 4 6.891 -1.691 1.110 1.00 0.00 C ATOM 57 CD1 ILE A 4 8.106 -3.945 -0.692 1.00 0.00 C ATOM 0 H ILE A 4 5.390 -3.892 -1.852 1.00 0.00 H new ATOM 0 HA ILE A 4 5.916 -4.182 0.779 1.00 0.00 H new ATOM 0 HB ILE A 4 5.669 -1.492 -0.626 1.00 0.00 H new ATOM 0 HG12 ILE A 4 6.897 -2.902 -2.107 1.00 0.00 H new ATOM 0 HG13 ILE A 4 8.062 -1.893 -1.273 1.00 0.00 H new ATOM 0 HG21 ILE A 4 7.537 -0.854 0.846 1.00 0.00 H new ATOM 0 HG22 ILE A 4 6.103 -1.345 1.779 1.00 0.00 H new ATOM 0 HG23 ILE A 4 7.480 -2.460 1.610 1.00 0.00 H new ATOM 0 HD11 ILE A 4 8.860 -4.200 -1.437 1.00 0.00 H new ATOM 0 HD12 ILE A 4 8.592 -3.751 0.264 1.00 0.00 H new ATOM 0 HD13 ILE A 4 7.409 -4.776 -0.583 1.00 0.00 H new ATOM 69 N CYS A 5 4.417 -2.743 2.320 1.00 0.00 N ATOM 70 CA CYS A 5 3.382 -2.257 3.224 1.00 0.00 C ATOM 71 C CYS A 5 3.837 -0.989 3.941 1.00 0.00 C ATOM 72 O CYS A 5 4.950 -0.923 4.463 1.00 0.00 O ATOM 73 CB CYS A 5 3.023 -3.335 4.249 1.00 0.00 C ATOM 74 SG CYS A 5 1.463 -4.206 3.896 1.00 0.00 S ATOM 0 H CYS A 5 5.321 -2.907 2.763 1.00 0.00 H new ATOM 0 HA CYS A 5 2.499 -2.021 2.631 1.00 0.00 H new ATOM 0 HB2 CYS A 5 3.832 -4.064 4.292 1.00 0.00 H new ATOM 0 HB3 CYS A 5 2.955 -2.875 5.235 1.00 0.00 H new ATOM 79 N LYS A 6 2.968 0.016 3.963 1.00 0.00 N ATOM 80 CA LYS A 6 3.278 1.282 4.616 1.00 0.00 C ATOM 81 C LYS A 6 2.040 1.862 5.293 1.00 0.00 C ATOM 82 O LYS A 6 0.968 1.930 4.692 1.00 0.00 O ATOM 83 CB LYS A 6 3.833 2.282 3.599 1.00 0.00 C ATOM 84 CG LYS A 6 5.349 2.286 3.515 1.00 0.00 C ATOM 85 CD LYS A 6 5.836 1.703 2.198 1.00 0.00 C ATOM 86 CE LYS A 6 7.354 1.717 2.110 1.00 0.00 C ATOM 87 NZ LYS A 6 7.856 2.903 1.362 1.00 0.00 N ATOM 0 H LYS A 6 2.043 -0.022 3.536 1.00 0.00 H new ATOM 0 HA LYS A 6 4.033 1.093 5.379 1.00 0.00 H new ATOM 0 HB2 LYS A 6 3.424 2.052 2.615 1.00 0.00 H new ATOM 0 HB3 LYS A 6 3.489 3.283 3.861 1.00 0.00 H new ATOM 0 HG2 LYS A 6 5.718 3.306 3.621 1.00 0.00 H new ATOM 0 HG3 LYS A 6 5.762 1.711 4.344 1.00 0.00 H new ATOM 0 HD2 LYS A 6 5.474 0.680 2.096 1.00 0.00 H new ATOM 0 HD3 LYS A 6 5.417 2.274 1.369 1.00 0.00 H new ATOM 0 HE2 LYS A 6 7.776 1.716 3.115 1.00 0.00 H new ATOM 0 HE3 LYS A 6 7.698 0.806 1.619 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 8.895 2.875 1.324 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 7.474 2.891 0.395 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 7.550 3.772 1.844 1.00 0.00 H new ATOM 101 N ARG A 7 2.197 2.280 6.544 1.00 0.00 N ATOM 102 CA ARG A 7 1.092 2.856 7.302 1.00 0.00 C ATOM 103 C ARG A 7 0.860 4.311 6.906 1.00 0.00 C ATOM 104 O ARG A 7 -0.114 4.632 6.226 1.00 0.00 O ATOM 105 CB ARG A 7 1.371 2.763 8.803 1.00 0.00 C ATOM 106 CG ARG A 7 0.387 3.548 9.655 1.00 0.00 C ATOM 107 CD ARG A 7 -0.056 2.750 10.871 1.00 0.00 C ATOM 108 NE ARG A 7 0.082 3.515 12.108 1.00 0.00 N ATOM 109 CZ ARG A 7 1.253 3.825 12.653 1.00 0.00 C ATOM 110 NH1 ARG A 7 2.381 3.438 12.074 1.00 0.00 N ATOM 111 NH2 ARG A 7 1.297 4.524 13.780 1.00 0.00 N ATOM 0 H ARG A 7 3.079 2.231 7.055 1.00 0.00 H new ATOM 0 HA ARG A 7 0.192 2.287 7.071 1.00 0.00 H new ATOM 0 HB2 ARG A 7 1.345 1.716 9.105 1.00 0.00 H new ATOM 0 HB3 ARG A 7 2.380 3.126 9.000 1.00 0.00 H new ATOM 0 HG2 ARG A 7 0.848 4.481 9.979 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -0.484 3.814 9.056 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -1.096 2.447 10.746 1.00 0.00 H new ATOM 0 HD3 ARG A 7 0.536 1.838 10.941 1.00 0.00 H new ATOM 0 HE ARG A 7 -0.767 3.828 12.579 1.00 0.00 H new ATOM 0 HH11 ARG A 7 2.351 2.901 11.208 1.00 0.00 H new ATOM 0 HH12 ARG A 7 3.279 3.678 12.495 1.00 0.00 H new ATOM 0 HH21 ARG A 7 0.431 4.824 14.228 1.00 0.00 H new ATOM 0 HH22 ARG A 7 2.197 4.762 14.198 1.00 0.00 H new ATOM 125 N ASN A 8 1.763 5.187 7.336 1.00 0.00 N ATOM 126 CA ASN A 8 1.656 6.608 7.027 1.00 0.00 C ATOM 127 C ASN A 8 2.484 6.960 5.795 1.00 0.00 C ATOM 128 O ASN A 8 2.882 8.109 5.609 1.00 0.00 O ATOM 129 CB ASN A 8 2.117 7.446 8.222 1.00 0.00 C ATOM 130 CG ASN A 8 0.970 7.833 9.134 1.00 0.00 C ATOM 131 OD1 ASN A 8 0.865 8.981 9.567 1.00 0.00 O ATOM 132 ND2 ASN A 8 0.101 6.873 9.431 1.00 0.00 N ATOM 0 H ASN A 8 2.576 4.938 7.899 1.00 0.00 H new ATOM 0 HA ASN A 8 0.610 6.832 6.816 1.00 0.00 H new ATOM 0 HB2 ASN A 8 2.857 6.884 8.792 1.00 0.00 H new ATOM 0 HB3 ASN A 8 2.610 8.348 7.861 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -0.692 7.074 10.040 1.00 0.00 H new ATOM 0 HD22 ASN A 8 0.227 5.935 9.050 1.00 0.00 H new ATOM 139 N GLY A 9 2.738 5.962 4.954 1.00 0.00 N ATOM 140 CA GLY A 9 3.516 6.186 3.750 1.00 0.00 C ATOM 141 C GLY A 9 5.003 5.999 3.977 1.00 0.00 C ATOM 142 O GLY A 9 5.822 6.437 3.168 1.00 0.00 O ATOM 0 H GLY A 9 2.419 5.002 5.085 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.181 5.500 2.972 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.332 7.196 3.385 1.00 0.00 H new ATOM 146 N LEU A 10 5.354 5.349 5.080 1.00 0.00 N ATOM 147 CA LEU A 10 6.754 5.106 5.413 1.00 0.00 C ATOM 148 C LEU A 10 6.982 3.640 5.770 1.00 0.00 C ATOM 149 O LEU A 10 6.081 2.941 6.234 1.00 0.00 O ATOM 150 CB LEU A 10 7.185 5.999 6.577 1.00 0.00 C ATOM 151 CG LEU A 10 6.891 7.492 6.422 1.00 0.00 C ATOM 152 CD1 LEU A 10 6.329 8.062 7.715 1.00 0.00 C ATOM 153 CD2 LEU A 10 8.147 8.243 6.007 1.00 0.00 C ATOM 0 H LEU A 10 4.689 4.980 5.760 1.00 0.00 H new ATOM 0 HA LEU A 10 7.357 5.346 4.537 1.00 0.00 H new ATOM 0 HB2 LEU A 10 6.693 5.644 7.483 1.00 0.00 H new ATOM 0 HB3 LEU A 10 8.257 5.874 6.727 1.00 0.00 H new ATOM 0 HG LEU A 10 6.143 7.616 5.639 1.00 0.00 H new ATOM 0 HD11 LEU A 10 6.126 9.125 7.586 1.00 0.00 H new ATOM 0 HD12 LEU A 10 5.404 7.544 7.969 1.00 0.00 H new ATOM 0 HD13 LEU A 10 7.054 7.926 8.518 1.00 0.00 H new ATOM 0 HD21 LEU A 10 7.919 9.304 5.902 1.00 0.00 H new ATOM 0 HD22 LEU A 10 8.917 8.111 6.767 1.00 0.00 H new ATOM 0 HD23 LEU A 10 8.506 7.853 5.055 1.00 0.00 H new ATOM 165 N PRO A 11 8.216 3.163 5.551 1.00 0.00 N ATOM 166 CA PRO A 11 8.593 1.777 5.846 1.00 0.00 C ATOM 167 C PRO A 11 8.643 1.496 7.344 1.00 0.00 C ATOM 168 O PRO A 11 9.721 1.408 7.933 1.00 0.00 O ATOM 169 CB PRO A 11 9.989 1.650 5.231 1.00 0.00 C ATOM 170 CG PRO A 11 10.525 3.040 5.218 1.00 0.00 C ATOM 171 CD PRO A 11 9.340 3.940 5.000 1.00 0.00 C ATOM 0 HA PRO A 11 7.871 1.065 5.447 1.00 0.00 H new ATOM 0 HB2 PRO A 11 10.622 0.987 5.820 1.00 0.00 H new ATOM 0 HB3 PRO A 11 9.942 1.234 4.224 1.00 0.00 H new ATOM 0 HG2 PRO A 11 11.025 3.274 6.158 1.00 0.00 H new ATOM 0 HG3 PRO A 11 11.262 3.166 4.425 1.00 0.00 H new ATOM 0 HD2 PRO A 11 9.460 4.894 5.514 1.00 0.00 H new ATOM 0 HD3 PRO A 11 9.194 4.164 3.943 1.00 0.00 H new ATOM 179 N VAL A 12 7.471 1.355 7.955 1.00 0.00 N ATOM 180 CA VAL A 12 7.382 1.082 9.384 1.00 0.00 C ATOM 181 C VAL A 12 6.584 -0.189 9.652 1.00 0.00 C ATOM 182 O VAL A 12 6.069 -0.391 10.752 1.00 0.00 O ATOM 183 CB VAL A 12 6.729 2.254 10.140 1.00 0.00 C ATOM 184 CG1 VAL A 12 7.483 3.548 9.874 1.00 0.00 C ATOM 185 CG2 VAL A 12 5.265 2.391 9.747 1.00 0.00 C ATOM 0 H VAL A 12 6.570 1.425 7.482 1.00 0.00 H new ATOM 0 HA VAL A 12 8.402 0.950 9.745 1.00 0.00 H new ATOM 0 HB VAL A 12 6.778 2.046 11.209 1.00 0.00 H new ATOM 0 HG11 VAL A 12 7.007 4.365 10.417 1.00 0.00 H new ATOM 0 HG12 VAL A 12 8.515 3.443 10.209 1.00 0.00 H new ATOM 0 HG13 VAL A 12 7.468 3.765 8.806 1.00 0.00 H new ATOM 0 HG21 VAL A 12 4.819 3.224 10.290 1.00 0.00 H new ATOM 0 HG22 VAL A 12 5.192 2.576 8.675 1.00 0.00 H new ATOM 0 HG23 VAL A 12 4.735 1.471 9.993 1.00 0.00 H new ATOM 195 N CYS A 13 6.486 -1.044 8.640 1.00 0.00 N ATOM 196 CA CYS A 13 5.751 -2.297 8.765 1.00 0.00 C ATOM 197 C CYS A 13 6.630 -3.484 8.380 1.00 0.00 C ATOM 198 O CYS A 13 6.589 -4.533 9.021 1.00 0.00 O ATOM 199 CB CYS A 13 4.500 -2.268 7.885 1.00 0.00 C ATOM 200 SG CYS A 13 3.574 -0.702 7.960 1.00 0.00 S ATOM 0 H CYS A 13 6.907 -0.892 7.723 1.00 0.00 H new ATOM 0 HA CYS A 13 5.452 -2.412 9.807 1.00 0.00 H new ATOM 0 HB2 CYS A 13 4.791 -2.456 6.852 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.840 -3.083 8.183 1.00 0.00 H new ATOM 205 N GLY A 14 7.425 -3.308 7.329 1.00 0.00 N ATOM 206 CA GLY A 14 8.303 -4.372 6.877 1.00 0.00 C ATOM 207 C GLY A 14 7.567 -5.681 6.668 1.00 0.00 C ATOM 208 O GLY A 14 8.114 -6.754 6.921 1.00 0.00 O ATOM 0 H GLY A 14 7.477 -2.448 6.783 1.00 0.00 H new ATOM 0 HA2 GLY A 14 8.780 -4.074 5.943 1.00 0.00 H new ATOM 0 HA3 GLY A 14 9.098 -4.518 7.608 1.00 0.00 H new ATOM 212 N GLU A 15 6.323 -5.592 6.208 1.00 0.00 N ATOM 213 CA GLU A 15 5.511 -6.780 5.968 1.00 0.00 C ATOM 214 C GLU A 15 4.835 -6.709 4.602 1.00 0.00 C ATOM 215 O GLU A 15 3.656 -6.368 4.497 1.00 0.00 O ATOM 216 CB GLU A 15 4.456 -6.933 7.065 1.00 0.00 C ATOM 217 CG GLU A 15 3.687 -5.654 7.353 1.00 0.00 C ATOM 218 CD GLU A 15 2.812 -5.765 8.586 1.00 0.00 C ATOM 219 OE1 GLU A 15 1.891 -6.607 8.587 1.00 0.00 O ATOM 220 OE2 GLU A 15 3.049 -5.008 9.551 1.00 0.00 O ATOM 0 H GLU A 15 5.856 -4.711 5.994 1.00 0.00 H new ATOM 0 HA GLU A 15 6.169 -7.649 5.984 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.752 -7.713 6.774 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.942 -7.269 7.981 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.391 -4.833 7.485 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.066 -5.406 6.492 1.00 0.00 H new ATOM 227 N THR A 16 5.589 -7.035 3.557 1.00 0.00 N ATOM 228 CA THR A 16 5.064 -7.008 2.198 1.00 0.00 C ATOM 229 C THR A 16 3.845 -7.912 2.061 1.00 0.00 C ATOM 230 O THR A 16 3.956 -9.136 2.132 1.00 0.00 O ATOM 231 CB THR A 16 6.131 -7.444 1.175 1.00 0.00 C ATOM 232 OG1 THR A 16 6.537 -8.792 1.436 1.00 0.00 O ATOM 233 CG2 THR A 16 7.341 -6.524 1.230 1.00 0.00 C ATOM 0 H THR A 16 6.566 -7.321 3.626 1.00 0.00 H new ATOM 0 HA THR A 16 4.773 -5.978 1.992 1.00 0.00 H new ATOM 0 HB THR A 16 5.694 -7.383 0.178 1.00 0.00 H new ATOM 0 HG1 THR A 16 5.772 -9.305 1.770 1.00 0.00 H new ATOM 0 HG21 THR A 16 8.081 -6.851 0.499 1.00 0.00 H new ATOM 0 HG22 THR A 16 7.033 -5.504 1.002 1.00 0.00 H new ATOM 0 HG23 THR A 16 7.778 -6.557 2.228 1.00 0.00 H new ATOM 241 N CYS A 17 2.681 -7.302 1.862 1.00 0.00 N ATOM 242 CA CYS A 17 1.440 -8.053 1.715 1.00 0.00 C ATOM 243 C CYS A 17 1.361 -8.710 0.340 1.00 0.00 C ATOM 244 O CYS A 17 1.770 -8.125 -0.665 1.00 0.00 O ATOM 245 CB CYS A 17 0.235 -7.132 1.922 1.00 0.00 C ATOM 246 SG CYS A 17 0.193 -5.699 0.798 1.00 0.00 S ATOM 0 H CYS A 17 2.571 -6.290 1.799 1.00 0.00 H new ATOM 0 HA CYS A 17 1.426 -8.836 2.474 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.679 -7.711 1.789 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.238 -6.773 2.951 1.00 0.00 H new ATOM 251 N THR A 18 0.833 -9.929 0.302 1.00 0.00 N ATOM 252 CA THR A 18 0.702 -10.666 -0.949 1.00 0.00 C ATOM 253 C THR A 18 -0.744 -11.082 -1.192 1.00 0.00 C ATOM 254 O THR A 18 -1.017 -11.978 -1.992 1.00 0.00 O ATOM 255 CB THR A 18 1.594 -11.922 -0.957 1.00 0.00 C ATOM 256 OG1 THR A 18 1.580 -12.541 0.334 1.00 0.00 O ATOM 257 CG2 THR A 18 3.023 -11.569 -1.340 1.00 0.00 C ATOM 0 H THR A 18 0.489 -10.427 1.123 1.00 0.00 H new ATOM 0 HA THR A 18 1.024 -9.996 -1.746 1.00 0.00 H new ATOM 0 HB THR A 18 1.198 -12.617 -1.697 1.00 0.00 H new ATOM 0 HG1 THR A 18 2.148 -13.340 0.320 1.00 0.00 H new ATOM 0 HG21 THR A 18 3.634 -12.472 -1.339 1.00 0.00 H new ATOM 0 HG22 THR A 18 3.034 -11.125 -2.335 1.00 0.00 H new ATOM 0 HG23 THR A 18 3.427 -10.857 -0.621 1.00 0.00 H new ATOM 265 N LEU A 19 -1.668 -10.427 -0.498 1.00 0.00 N ATOM 266 CA LEU A 19 -3.089 -10.728 -0.640 1.00 0.00 C ATOM 267 C LEU A 19 -3.915 -9.447 -0.691 1.00 0.00 C ATOM 268 O LEU A 19 -5.128 -9.470 -0.488 1.00 0.00 O ATOM 269 CB LEU A 19 -3.561 -11.608 0.518 1.00 0.00 C ATOM 270 CG LEU A 19 -2.625 -11.690 1.724 1.00 0.00 C ATOM 271 CD1 LEU A 19 -2.522 -10.339 2.414 1.00 0.00 C ATOM 272 CD2 LEU A 19 -3.105 -12.754 2.701 1.00 0.00 C ATOM 0 H LEU A 19 -1.459 -9.684 0.169 1.00 0.00 H new ATOM 0 HA LEU A 19 -3.230 -11.266 -1.578 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -4.528 -11.238 0.859 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -3.722 -12.617 0.139 1.00 0.00 H new ATOM 0 HG LEU A 19 -1.633 -11.971 1.370 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -1.852 -10.418 3.270 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.131 -9.601 1.713 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -3.510 -10.028 2.754 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -2.427 -12.798 3.553 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -4.108 -12.504 3.048 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -3.125 -13.723 2.203 1.00 0.00 H new ATOM 284 N GLY A 20 -3.248 -8.329 -0.964 1.00 0.00 N ATOM 285 CA GLY A 20 -3.937 -7.054 -1.039 1.00 0.00 C ATOM 286 C GLY A 20 -4.363 -6.545 0.324 1.00 0.00 C ATOM 287 O GLY A 20 -5.448 -5.981 0.474 1.00 0.00 O ATOM 0 H GLY A 20 -2.243 -8.284 -1.134 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -3.285 -6.319 -1.510 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -4.815 -7.156 -1.676 1.00 0.00 H new ATOM 291 N THR A 21 -3.508 -6.744 1.322 1.00 0.00 N ATOM 292 CA THR A 21 -3.802 -6.304 2.680 1.00 0.00 C ATOM 293 C THR A 21 -2.651 -6.629 3.625 1.00 0.00 C ATOM 294 O THR A 21 -2.147 -7.752 3.643 1.00 0.00 O ATOM 295 CB THR A 21 -5.091 -6.957 3.216 1.00 0.00 C ATOM 296 OG1 THR A 21 -5.296 -6.586 4.583 1.00 0.00 O ATOM 297 CG2 THR A 21 -5.018 -8.472 3.101 1.00 0.00 C ATOM 0 H THR A 21 -2.606 -7.207 1.215 1.00 0.00 H new ATOM 0 HA THR A 21 -3.941 -5.224 2.639 1.00 0.00 H new ATOM 0 HB THR A 21 -5.929 -6.603 2.615 1.00 0.00 H new ATOM 0 HG1 THR A 21 -6.118 -7.004 4.916 1.00 0.00 H new ATOM 0 HG21 THR A 21 -5.939 -8.911 3.485 1.00 0.00 H new ATOM 0 HG22 THR A 21 -4.892 -8.752 2.055 1.00 0.00 H new ATOM 0 HG23 THR A 21 -4.171 -8.840 3.680 1.00 0.00 H new ATOM 305 N CYS A 22 -2.239 -5.639 4.411 1.00 0.00 N ATOM 306 CA CYS A 22 -1.147 -5.819 5.359 1.00 0.00 C ATOM 307 C CYS A 22 -1.520 -6.840 6.431 1.00 0.00 C ATOM 308 O CYS A 22 -2.674 -6.919 6.853 1.00 0.00 O ATOM 309 CB CYS A 22 -0.788 -4.484 6.014 1.00 0.00 C ATOM 310 SG CYS A 22 -0.013 -3.285 4.882 1.00 0.00 S ATOM 0 H CYS A 22 -2.646 -4.704 4.409 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.281 -6.192 4.812 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.692 -4.041 6.431 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.111 -4.671 6.847 1.00 0.00 H new ATOM 315 N SER A 23 -0.535 -7.619 6.866 1.00 0.00 N ATOM 316 CA SER A 23 -0.760 -8.637 7.886 1.00 0.00 C ATOM 317 C SER A 23 -1.141 -7.997 9.218 1.00 0.00 C ATOM 318 O SER A 23 -1.793 -8.621 10.056 1.00 0.00 O ATOM 319 CB SER A 23 0.492 -9.499 8.061 1.00 0.00 C ATOM 320 OG SER A 23 0.227 -10.854 7.741 1.00 0.00 O ATOM 0 H SER A 23 0.426 -7.565 6.528 1.00 0.00 H new ATOM 0 HA SER A 23 -1.585 -9.269 7.557 1.00 0.00 H new ATOM 0 HB2 SER A 23 1.290 -9.121 7.422 1.00 0.00 H new ATOM 0 HB3 SER A 23 0.846 -9.427 9.089 1.00 0.00 H new ATOM 0 HG SER A 23 1.043 -11.384 7.859 1.00 0.00 H new ATOM 326 N THR A 24 -0.729 -6.748 9.406 1.00 0.00 N ATOM 327 CA THR A 24 -1.025 -6.022 10.635 1.00 0.00 C ATOM 328 C THR A 24 -2.348 -5.274 10.527 1.00 0.00 C ATOM 329 O THR A 24 -2.984 -5.270 9.474 1.00 0.00 O ATOM 330 CB THR A 24 0.093 -5.020 10.979 1.00 0.00 C ATOM 331 OG1 THR A 24 -0.099 -4.506 12.302 1.00 0.00 O ATOM 332 CG2 THR A 24 0.114 -3.871 9.982 1.00 0.00 C ATOM 0 H THR A 24 -0.189 -6.217 8.723 1.00 0.00 H new ATOM 0 HA THR A 24 -1.095 -6.764 11.431 1.00 0.00 H new ATOM 0 HB THR A 24 1.048 -5.543 10.928 1.00 0.00 H new ATOM 0 HG1 THR A 24 0.617 -3.871 12.513 1.00 0.00 H new ATOM 0 HG21 THR A 24 0.911 -3.176 10.245 1.00 0.00 H new ATOM 0 HG22 THR A 24 0.289 -4.262 8.980 1.00 0.00 H new ATOM 0 HG23 THR A 24 -0.843 -3.351 10.006 1.00 0.00 H new ATOM 340 N GLN A 25 -2.756 -4.640 11.622 1.00 0.00 N ATOM 341 CA GLN A 25 -4.004 -3.888 11.649 1.00 0.00 C ATOM 342 C GLN A 25 -3.737 -2.395 11.811 1.00 0.00 C ATOM 343 O GLN A 25 -3.956 -1.827 12.880 1.00 0.00 O ATOM 344 CB GLN A 25 -4.899 -4.384 12.786 1.00 0.00 C ATOM 345 CG GLN A 25 -5.266 -5.855 12.674 1.00 0.00 C ATOM 346 CD GLN A 25 -6.649 -6.154 13.218 1.00 0.00 C ATOM 347 OE1 GLN A 25 -6.801 -6.911 14.177 1.00 0.00 O ATOM 348 NE2 GLN A 25 -7.667 -5.560 12.606 1.00 0.00 N ATOM 0 H GLN A 25 -2.240 -4.633 12.502 1.00 0.00 H new ATOM 0 HA GLN A 25 -4.514 -4.046 10.699 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -4.392 -4.216 13.736 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -5.813 -3.790 12.803 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -5.217 -6.159 11.628 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -4.530 -6.451 13.214 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -7.495 -4.940 11.815 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -8.621 -5.724 12.927 1.00 0.00 H new ATOM 357 N GLY A 26 -3.260 -1.765 10.741 1.00 0.00 N ATOM 358 CA GLY A 26 -2.969 -0.343 10.786 1.00 0.00 C ATOM 359 C GLY A 26 -2.186 0.127 9.577 1.00 0.00 C ATOM 360 O GLY A 26 -2.283 1.287 9.177 1.00 0.00 O ATOM 0 H GLY A 26 -3.070 -2.213 9.845 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -3.904 0.214 10.849 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -2.403 -0.119 11.691 1.00 0.00 H new ATOM 364 N CYS A 27 -1.405 -0.776 8.992 1.00 0.00 N ATOM 365 CA CYS A 27 -0.599 -0.448 7.823 1.00 0.00 C ATOM 366 C CYS A 27 -1.447 -0.474 6.554 1.00 0.00 C ATOM 367 O CYS A 27 -2.565 -0.990 6.550 1.00 0.00 O ATOM 368 CB CYS A 27 0.568 -1.428 7.690 1.00 0.00 C ATOM 369 SG CYS A 27 1.889 -1.181 8.919 1.00 0.00 S ATOM 0 H CYS A 27 -1.314 -1.741 9.309 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.204 0.559 7.956 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.187 -2.445 7.781 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.994 -1.336 6.691 1.00 0.00 H new ATOM 374 N THR A 28 -0.906 0.087 5.476 1.00 0.00 N ATOM 375 CA THR A 28 -1.611 0.129 4.201 1.00 0.00 C ATOM 376 C THR A 28 -0.712 -0.333 3.060 1.00 0.00 C ATOM 377 O THR A 28 0.423 0.125 2.926 1.00 0.00 O ATOM 378 CB THR A 28 -2.128 1.546 3.892 1.00 0.00 C ATOM 379 OG1 THR A 28 -1.124 2.292 3.194 1.00 0.00 O ATOM 380 CG2 THR A 28 -2.509 2.275 5.171 1.00 0.00 C ATOM 0 H THR A 28 0.018 0.518 5.461 1.00 0.00 H new ATOM 0 HA THR A 28 -2.460 -0.549 4.287 1.00 0.00 H new ATOM 0 HB THR A 28 -3.016 1.456 3.266 1.00 0.00 H new ATOM 0 HG1 THR A 28 -0.237 1.952 3.435 1.00 0.00 H new ATOM 0 HG21 THR A 28 -2.871 3.274 4.927 1.00 0.00 H new ATOM 0 HG22 THR A 28 -3.293 1.720 5.686 1.00 0.00 H new ATOM 0 HG23 THR A 28 -1.636 2.354 5.819 1.00 0.00 H new ATOM 388 N CYS A 29 -1.227 -1.241 2.238 1.00 0.00 N ATOM 389 CA CYS A 29 -0.471 -1.765 1.107 1.00 0.00 C ATOM 390 C CYS A 29 -0.236 -0.680 0.060 1.00 0.00 C ATOM 391 O CYS A 29 -1.036 -0.507 -0.859 1.00 0.00 O ATOM 392 CB CYS A 29 -1.211 -2.946 0.475 1.00 0.00 C ATOM 393 SG CYS A 29 -1.211 -4.455 1.496 1.00 0.00 S ATOM 0 H CYS A 29 -2.165 -1.629 2.334 1.00 0.00 H new ATOM 0 HA CYS A 29 0.496 -2.106 1.476 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.242 -2.652 0.280 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -0.756 -3.172 -0.489 1.00 0.00 H new TER 398 CYS A 29