USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=9 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+ -175:sc= 0 (180deg=-0.0179) USER MOD Single : A 1 SER OG : rot -61:sc= 0.0145 USER MOD Single : A 6 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.0336) USER MOD Single : A 8 ASN : amide:sc= -1.75 K(o=-1.8,f=-0.29) USER MOD Single : A 16 THR OG1 : rot 33:sc= 0.89 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= 0.0128 USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=-0.046) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 1.235 0.006 -0.123 1.00 0.00 N ATOM 2 CA SER A 1 2.030 0.039 -1.345 1.00 0.00 C ATOM 3 C SER A 1 2.419 -1.371 -1.779 1.00 0.00 C ATOM 4 O SER A 1 3.602 -1.696 -1.881 1.00 0.00 O ATOM 5 CB SER A 1 3.287 0.887 -1.137 1.00 0.00 C ATOM 6 OG SER A 1 3.905 1.193 -2.375 1.00 0.00 O ATOM 0 H1 SER A 1 0.911 0.967 0.106 1.00 0.00 H new ATOM 0 H3 SER A 1 1.815 -0.359 0.659 1.00 0.00 H new ATOM 0 HA SER A 1 1.424 0.487 -2.132 1.00 0.00 H new ATOM 0 HB2 SER A 1 3.026 1.810 -0.619 1.00 0.00 H new ATOM 0 HB3 SER A 1 3.990 0.351 -0.499 1.00 0.00 H new ATOM 0 HG SER A 1 4.180 0.363 -2.817 1.00 0.00 H new ATOM 12 N TRP A 2 1.416 -2.203 -2.032 1.00 0.00 N ATOM 13 CA TRP A 2 1.652 -3.578 -2.455 1.00 0.00 C ATOM 14 C TRP A 2 2.723 -3.638 -3.539 1.00 0.00 C ATOM 15 O TRP A 2 2.749 -2.826 -4.464 1.00 0.00 O ATOM 16 CB TRP A 2 0.355 -4.207 -2.966 1.00 0.00 C ATOM 17 CG TRP A 2 0.527 -5.615 -3.450 1.00 0.00 C ATOM 18 CD1 TRP A 2 0.200 -6.758 -2.778 1.00 0.00 C ATOM 19 CD2 TRP A 2 1.070 -6.028 -4.709 1.00 0.00 C ATOM 20 NE1 TRP A 2 0.507 -7.857 -3.543 1.00 0.00 N ATOM 21 CE2 TRP A 2 1.041 -7.436 -4.733 1.00 0.00 C ATOM 22 CE3 TRP A 2 1.576 -5.346 -5.818 1.00 0.00 C ATOM 23 CZ2 TRP A 2 1.499 -8.172 -5.822 1.00 0.00 C ATOM 24 CZ3 TRP A 2 2.031 -6.077 -6.899 1.00 0.00 C ATOM 25 CH2 TRP A 2 1.990 -7.478 -6.895 1.00 0.00 C ATOM 0 H TRP A 2 0.431 -1.950 -1.952 1.00 0.00 H new ATOM 0 HA TRP A 2 2.004 -4.142 -1.591 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -0.386 -4.193 -2.167 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -0.041 -3.597 -3.778 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -0.236 -6.793 -1.790 1.00 0.00 H new ATOM 0 HE1 TRP A 2 0.361 -8.829 -3.270 1.00 0.00 H new ATOM 0 HE3 TRP A 2 1.611 -4.267 -5.830 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 1.468 -9.252 -5.821 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 2.425 -5.560 -7.762 1.00 0.00 H new ATOM 0 HH2 TRP A 2 2.353 -8.021 -7.755 1.00 0.00 H new ATOM 36 N PRO A 3 3.627 -4.623 -3.426 1.00 0.00 N ATOM 37 CA PRO A 3 3.605 -5.596 -2.330 1.00 0.00 C ATOM 38 C PRO A 3 3.976 -4.968 -0.991 1.00 0.00 C ATOM 39 O PRO A 3 3.368 -5.271 0.037 1.00 0.00 O ATOM 40 CB PRO A 3 4.658 -6.625 -2.748 1.00 0.00 C ATOM 41 CG PRO A 3 5.586 -5.877 -3.641 1.00 0.00 C ATOM 42 CD PRO A 3 4.740 -4.862 -4.360 1.00 0.00 C ATOM 0 HA PRO A 3 2.612 -6.019 -2.180 1.00 0.00 H new ATOM 0 HB2 PRO A 3 5.182 -7.029 -1.882 1.00 0.00 H new ATOM 0 HB3 PRO A 3 4.203 -7.468 -3.267 1.00 0.00 H new ATOM 0 HG2 PRO A 3 6.374 -5.391 -3.066 1.00 0.00 H new ATOM 0 HG3 PRO A 3 6.074 -6.549 -4.347 1.00 0.00 H new ATOM 0 HD2 PRO A 3 5.297 -3.947 -4.564 1.00 0.00 H new ATOM 0 HD3 PRO A 3 4.386 -5.241 -5.319 1.00 0.00 H new ATOM 50 N ILE A 4 4.976 -4.094 -1.009 1.00 0.00 N ATOM 51 CA ILE A 4 5.426 -3.423 0.204 1.00 0.00 C ATOM 52 C ILE A 4 4.244 -2.907 1.018 1.00 0.00 C ATOM 53 O ILE A 4 3.159 -2.679 0.482 1.00 0.00 O ATOM 54 CB ILE A 4 6.365 -2.245 -0.119 1.00 0.00 C ATOM 55 CG1 ILE A 4 7.463 -2.691 -1.086 1.00 0.00 C ATOM 56 CG2 ILE A 4 6.971 -1.685 1.159 1.00 0.00 C ATOM 57 CD1 ILE A 4 8.194 -3.937 -0.638 1.00 0.00 C ATOM 0 H ILE A 4 5.490 -3.834 -1.851 1.00 0.00 H new ATOM 0 HA ILE A 4 5.972 -4.163 0.789 1.00 0.00 H new ATOM 0 HB ILE A 4 5.784 -1.456 -0.598 1.00 0.00 H new ATOM 0 HG12 ILE A 4 7.021 -2.871 -2.066 1.00 0.00 H new ATOM 0 HG13 ILE A 4 8.182 -1.881 -1.205 1.00 0.00 H new ATOM 0 HG21 ILE A 4 7.632 -0.854 0.914 1.00 0.00 H new ATOM 0 HG22 ILE A 4 6.175 -1.335 1.816 1.00 0.00 H new ATOM 0 HG23 ILE A 4 7.541 -2.465 1.664 1.00 0.00 H new ATOM 0 HD11 ILE A 4 8.958 -4.194 -1.372 1.00 0.00 H new ATOM 0 HD12 ILE A 4 8.665 -3.755 0.328 1.00 0.00 H new ATOM 0 HD13 ILE A 4 7.486 -4.761 -0.547 1.00 0.00 H new ATOM 69 N CYS A 5 4.461 -2.725 2.316 1.00 0.00 N ATOM 70 CA CYS A 5 3.415 -2.235 3.206 1.00 0.00 C ATOM 71 C CYS A 5 3.882 -0.996 3.964 1.00 0.00 C ATOM 72 O CYS A 5 5.047 -0.892 4.350 1.00 0.00 O ATOM 73 CB CYS A 5 3.006 -3.328 4.196 1.00 0.00 C ATOM 74 SG CYS A 5 1.449 -4.171 3.770 1.00 0.00 S ATOM 0 H CYS A 5 5.353 -2.910 2.776 1.00 0.00 H new ATOM 0 HA CYS A 5 2.552 -1.963 2.598 1.00 0.00 H new ATOM 0 HB2 CYS A 5 3.804 -4.068 4.253 1.00 0.00 H new ATOM 0 HB3 CYS A 5 2.908 -2.887 5.188 1.00 0.00 H new ATOM 79 N LYS A 6 2.965 -0.057 4.173 1.00 0.00 N ATOM 80 CA LYS A 6 3.280 1.175 4.886 1.00 0.00 C ATOM 81 C LYS A 6 2.063 1.690 5.647 1.00 0.00 C ATOM 82 O LYS A 6 0.933 1.595 5.167 1.00 0.00 O ATOM 83 CB LYS A 6 3.771 2.244 3.906 1.00 0.00 C ATOM 84 CG LYS A 6 5.158 1.968 3.350 1.00 0.00 C ATOM 85 CD LYS A 6 5.089 1.338 1.968 1.00 0.00 C ATOM 86 CE LYS A 6 6.400 1.502 1.215 1.00 0.00 C ATOM 87 NZ LYS A 6 6.575 2.890 0.703 1.00 0.00 N ATOM 0 H LYS A 6 1.997 -0.126 3.858 1.00 0.00 H new ATOM 0 HA LYS A 6 4.070 0.957 5.604 1.00 0.00 H new ATOM 0 HB2 LYS A 6 3.065 2.318 3.079 1.00 0.00 H new ATOM 0 HB3 LYS A 6 3.776 3.211 4.409 1.00 0.00 H new ATOM 0 HG2 LYS A 6 5.723 2.899 3.299 1.00 0.00 H new ATOM 0 HG3 LYS A 6 5.697 1.305 4.027 1.00 0.00 H new ATOM 0 HD2 LYS A 6 4.852 0.278 2.061 1.00 0.00 H new ATOM 0 HD3 LYS A 6 4.281 1.796 1.398 1.00 0.00 H new ATOM 0 HE2 LYS A 6 7.231 1.250 1.874 1.00 0.00 H new ATOM 0 HE3 LYS A 6 6.430 0.801 0.381 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 7.379 2.918 0.043 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 5.711 3.189 0.208 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 6.758 3.533 1.499 1.00 0.00 H new ATOM 101 N ARG A 7 2.301 2.236 6.835 1.00 0.00 N ATOM 102 CA ARG A 7 1.224 2.766 7.662 1.00 0.00 C ATOM 103 C ARG A 7 0.875 4.194 7.251 1.00 0.00 C ATOM 104 O ARG A 7 -0.234 4.465 6.793 1.00 0.00 O ATOM 105 CB ARG A 7 1.622 2.732 9.139 1.00 0.00 C ATOM 106 CG ARG A 7 0.558 3.290 10.070 1.00 0.00 C ATOM 107 CD ARG A 7 -0.074 2.194 10.913 1.00 0.00 C ATOM 108 NE ARG A 7 0.383 2.238 12.300 1.00 0.00 N ATOM 109 CZ ARG A 7 0.244 1.229 13.152 1.00 0.00 C ATOM 110 NH1 ARG A 7 -0.336 0.102 12.762 1.00 0.00 N ATOM 111 NH2 ARG A 7 0.685 1.345 14.398 1.00 0.00 N ATOM 0 H ARG A 7 3.230 2.323 7.246 1.00 0.00 H new ATOM 0 HA ARG A 7 0.345 2.139 7.515 1.00 0.00 H new ATOM 0 HB2 ARG A 7 1.839 1.703 9.424 1.00 0.00 H new ATOM 0 HB3 ARG A 7 2.543 3.300 9.272 1.00 0.00 H new ATOM 0 HG2 ARG A 7 1.002 4.042 10.722 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -0.213 3.791 9.485 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -1.159 2.296 10.885 1.00 0.00 H new ATOM 0 HD3 ARG A 7 0.166 1.222 10.483 1.00 0.00 H new ATOM 0 HE ARG A 7 0.834 3.091 12.632 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -0.677 0.008 11.805 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -0.441 -0.671 13.419 1.00 0.00 H new ATOM 0 HH21 ARG A 7 1.131 2.210 14.703 1.00 0.00 H new ATOM 0 HH22 ARG A 7 0.578 0.569 15.051 1.00 0.00 H new ATOM 125 N ASN A 8 1.830 5.103 7.420 1.00 0.00 N ATOM 126 CA ASN A 8 1.623 6.503 7.068 1.00 0.00 C ATOM 127 C ASN A 8 2.344 6.849 5.769 1.00 0.00 C ATOM 128 O ASN A 8 2.607 8.017 5.485 1.00 0.00 O ATOM 129 CB ASN A 8 2.116 7.412 8.196 1.00 0.00 C ATOM 130 CG ASN A 8 1.936 6.785 9.565 1.00 0.00 C ATOM 131 OD1 ASN A 8 2.863 6.757 10.374 1.00 0.00 O ATOM 132 ND2 ASN A 8 0.738 6.277 9.830 1.00 0.00 N ATOM 0 H ASN A 8 2.754 4.895 7.798 1.00 0.00 H new ATOM 0 HA ASN A 8 0.554 6.662 6.923 1.00 0.00 H new ATOM 0 HB2 ASN A 8 3.170 7.641 8.040 1.00 0.00 H new ATOM 0 HB3 ASN A 8 1.576 8.358 8.159 1.00 0.00 H new ATOM 0 HD21 ASN A 8 0.557 5.841 10.734 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -0.002 6.322 9.129 1.00 0.00 H new ATOM 139 N GLY A 9 2.661 5.825 4.983 1.00 0.00 N ATOM 140 CA GLY A 9 3.348 6.041 3.723 1.00 0.00 C ATOM 141 C GLY A 9 4.848 5.854 3.841 1.00 0.00 C ATOM 142 O GLY A 9 5.612 6.380 3.030 1.00 0.00 O ATOM 0 H GLY A 9 2.454 4.849 5.196 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.956 5.350 2.976 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.138 7.049 3.366 1.00 0.00 H new ATOM 146 N LEU A 10 5.271 5.105 4.853 1.00 0.00 N ATOM 147 CA LEU A 10 6.690 4.851 5.075 1.00 0.00 C ATOM 148 C LEU A 10 6.931 3.390 5.441 1.00 0.00 C ATOM 149 O LEU A 10 6.064 2.711 5.992 1.00 0.00 O ATOM 150 CB LEU A 10 7.224 5.761 6.183 1.00 0.00 C ATOM 151 CG LEU A 10 6.981 7.259 5.996 1.00 0.00 C ATOM 152 CD1 LEU A 10 6.551 7.898 7.307 1.00 0.00 C ATOM 153 CD2 LEU A 10 8.231 7.938 5.454 1.00 0.00 C ATOM 0 H LEU A 10 4.652 4.663 5.533 1.00 0.00 H new ATOM 0 HA LEU A 10 7.222 5.067 4.148 1.00 0.00 H new ATOM 0 HB2 LEU A 10 6.772 5.455 7.126 1.00 0.00 H new ATOM 0 HB3 LEU A 10 8.297 5.596 6.275 1.00 0.00 H new ATOM 0 HG LEU A 10 6.177 7.390 5.272 1.00 0.00 H new ATOM 0 HD11 LEU A 10 6.383 8.964 7.154 1.00 0.00 H new ATOM 0 HD12 LEU A 10 5.629 7.431 7.654 1.00 0.00 H new ATOM 0 HD13 LEU A 10 7.332 7.757 8.054 1.00 0.00 H new ATOM 0 HD21 LEU A 10 8.040 9.004 5.327 1.00 0.00 H new ATOM 0 HD22 LEU A 10 9.054 7.798 6.155 1.00 0.00 H new ATOM 0 HD23 LEU A 10 8.495 7.499 4.492 1.00 0.00 H new ATOM 165 N PRO A 11 8.138 2.893 5.131 1.00 0.00 N ATOM 166 CA PRO A 11 8.522 1.508 5.421 1.00 0.00 C ATOM 167 C PRO A 11 8.693 1.255 6.915 1.00 0.00 C ATOM 168 O PRO A 11 9.814 1.150 7.413 1.00 0.00 O ATOM 169 CB PRO A 11 9.860 1.352 4.695 1.00 0.00 C ATOM 170 CG PRO A 11 10.409 2.734 4.611 1.00 0.00 C ATOM 171 CD PRO A 11 9.220 3.644 4.474 1.00 0.00 C ATOM 0 HA PRO A 11 7.761 0.797 5.098 1.00 0.00 H new ATOM 0 HB2 PRO A 11 10.533 0.691 5.242 1.00 0.00 H new ATOM 0 HB3 PRO A 11 9.724 0.919 3.704 1.00 0.00 H new ATOM 0 HG2 PRO A 11 10.987 2.979 5.502 1.00 0.00 H new ATOM 0 HG3 PRO A 11 11.079 2.836 3.758 1.00 0.00 H new ATOM 0 HD2 PRO A 11 9.392 4.606 4.957 1.00 0.00 H new ATOM 0 HD3 PRO A 11 8.989 3.849 3.429 1.00 0.00 H new ATOM 179 N VAL A 12 7.574 1.156 7.626 1.00 0.00 N ATOM 180 CA VAL A 12 7.601 0.914 9.064 1.00 0.00 C ATOM 181 C VAL A 12 6.976 -0.434 9.405 1.00 0.00 C ATOM 182 O VAL A 12 7.284 -1.030 10.438 1.00 0.00 O ATOM 183 CB VAL A 12 6.858 2.022 9.834 1.00 0.00 C ATOM 184 CG1 VAL A 12 7.430 3.388 9.489 1.00 0.00 C ATOM 185 CG2 VAL A 12 5.367 1.968 9.537 1.00 0.00 C ATOM 0 H VAL A 12 6.638 1.240 7.230 1.00 0.00 H new ATOM 0 HA VAL A 12 8.648 0.913 9.366 1.00 0.00 H new ATOM 0 HB VAL A 12 6.999 1.856 10.902 1.00 0.00 H new ATOM 0 HG11 VAL A 12 6.892 4.158 10.043 1.00 0.00 H new ATOM 0 HG12 VAL A 12 8.486 3.419 9.757 1.00 0.00 H new ATOM 0 HG13 VAL A 12 7.322 3.568 8.419 1.00 0.00 H new ATOM 0 HG21 VAL A 12 4.857 2.758 10.089 1.00 0.00 H new ATOM 0 HG22 VAL A 12 5.204 2.109 8.469 1.00 0.00 H new ATOM 0 HG23 VAL A 12 4.970 0.999 9.840 1.00 0.00 H new ATOM 195 N CYS A 13 6.096 -0.911 8.530 1.00 0.00 N ATOM 196 CA CYS A 13 5.426 -2.189 8.738 1.00 0.00 C ATOM 197 C CYS A 13 6.372 -3.352 8.449 1.00 0.00 C ATOM 198 O CYS A 13 6.390 -4.345 9.174 1.00 0.00 O ATOM 199 CB CYS A 13 4.188 -2.291 7.845 1.00 0.00 C ATOM 200 SG CYS A 13 3.168 -0.782 7.814 1.00 0.00 S ATOM 0 H CYS A 13 5.831 -0.431 7.670 1.00 0.00 H new ATOM 0 HA CYS A 13 5.118 -2.244 9.782 1.00 0.00 H new ATOM 0 HB2 CYS A 13 4.505 -2.524 6.828 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.574 -3.125 8.186 1.00 0.00 H new ATOM 205 N GLY A 14 7.157 -3.218 7.384 1.00 0.00 N ATOM 206 CA GLY A 14 8.094 -4.264 7.018 1.00 0.00 C ATOM 207 C GLY A 14 7.411 -5.594 6.768 1.00 0.00 C ATOM 208 O GLY A 14 7.996 -6.652 6.996 1.00 0.00 O ATOM 0 H GLY A 14 7.161 -2.404 6.769 1.00 0.00 H new ATOM 0 HA2 GLY A 14 8.637 -3.964 6.122 1.00 0.00 H new ATOM 0 HA3 GLY A 14 8.831 -4.381 7.812 1.00 0.00 H new ATOM 212 N GLU A 15 6.168 -5.540 6.299 1.00 0.00 N ATOM 213 CA GLU A 15 5.404 -6.750 6.020 1.00 0.00 C ATOM 214 C GLU A 15 4.773 -6.687 4.632 1.00 0.00 C ATOM 215 O GLU A 15 3.597 -6.355 4.486 1.00 0.00 O ATOM 216 CB GLU A 15 4.317 -6.948 7.078 1.00 0.00 C ATOM 217 CG GLU A 15 3.548 -5.679 7.406 1.00 0.00 C ATOM 218 CD GLU A 15 2.547 -5.877 8.527 1.00 0.00 C ATOM 219 OE1 GLU A 15 2.911 -6.503 9.545 1.00 0.00 O ATOM 220 OE2 GLU A 15 1.399 -5.406 8.387 1.00 0.00 O ATOM 0 H GLU A 15 5.669 -4.672 6.105 1.00 0.00 H new ATOM 0 HA GLU A 15 6.089 -7.597 6.050 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.617 -7.707 6.730 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.775 -7.331 7.990 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.251 -4.895 7.686 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.025 -5.335 6.514 1.00 0.00 H new ATOM 227 N THR A 16 5.565 -7.009 3.613 1.00 0.00 N ATOM 228 CA THR A 16 5.086 -6.988 2.237 1.00 0.00 C ATOM 229 C THR A 16 3.861 -7.880 2.067 1.00 0.00 C ATOM 230 O THR A 16 3.953 -9.104 2.164 1.00 0.00 O ATOM 231 CB THR A 16 6.180 -7.447 1.254 1.00 0.00 C ATOM 232 OG1 THR A 16 6.530 -8.811 1.512 1.00 0.00 O ATOM 233 CG2 THR A 16 7.418 -6.570 1.374 1.00 0.00 C ATOM 0 H THR A 16 6.541 -7.287 3.716 1.00 0.00 H new ATOM 0 HA THR A 16 4.815 -5.956 2.013 1.00 0.00 H new ATOM 0 HB THR A 16 5.787 -7.358 0.241 1.00 0.00 H new ATOM 0 HG1 THR A 16 5.740 -9.297 1.828 1.00 0.00 H new ATOM 0 HG21 THR A 16 8.177 -6.913 0.670 1.00 0.00 H new ATOM 0 HG22 THR A 16 7.155 -5.537 1.149 1.00 0.00 H new ATOM 0 HG23 THR A 16 7.810 -6.631 2.389 1.00 0.00 H new ATOM 241 N CYS A 17 2.714 -7.259 1.814 1.00 0.00 N ATOM 242 CA CYS A 17 1.470 -7.995 1.630 1.00 0.00 C ATOM 243 C CYS A 17 1.413 -8.631 0.244 1.00 0.00 C ATOM 244 O CYS A 17 1.829 -8.027 -0.746 1.00 0.00 O ATOM 245 CB CYS A 17 0.269 -7.067 1.827 1.00 0.00 C ATOM 246 SG CYS A 17 0.248 -5.631 0.707 1.00 0.00 S ATOM 0 H CYS A 17 2.621 -6.247 1.732 1.00 0.00 H new ATOM 0 HA CYS A 17 1.434 -8.789 2.376 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.647 -7.640 1.683 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.264 -6.711 2.857 1.00 0.00 H new ATOM 251 N THR A 18 0.895 -9.853 0.180 1.00 0.00 N ATOM 252 CA THR A 18 0.784 -10.571 -1.084 1.00 0.00 C ATOM 253 C THR A 18 -0.656 -10.993 -1.352 1.00 0.00 C ATOM 254 O THR A 18 -0.912 -11.885 -2.162 1.00 0.00 O ATOM 255 CB THR A 18 1.685 -11.820 -1.101 1.00 0.00 C ATOM 256 OG1 THR A 18 1.705 -12.428 0.196 1.00 0.00 O ATOM 257 CG2 THR A 18 3.102 -11.460 -1.519 1.00 0.00 C ATOM 0 H THR A 18 0.545 -10.367 0.989 1.00 0.00 H new ATOM 0 HA THR A 18 1.110 -9.886 -1.867 1.00 0.00 H new ATOM 0 HB THR A 18 1.277 -12.524 -1.826 1.00 0.00 H new ATOM 0 HG1 THR A 18 2.279 -13.222 0.176 1.00 0.00 H new ATOM 0 HG21 THR A 18 3.719 -12.358 -1.523 1.00 0.00 H new ATOM 0 HG22 THR A 18 3.087 -11.025 -2.518 1.00 0.00 H new ATOM 0 HG23 THR A 18 3.517 -10.738 -0.815 1.00 0.00 H new ATOM 265 N LEU A 19 -1.594 -10.347 -0.668 1.00 0.00 N ATOM 266 CA LEU A 19 -3.011 -10.655 -0.833 1.00 0.00 C ATOM 267 C LEU A 19 -3.844 -9.379 -0.882 1.00 0.00 C ATOM 268 O LEU A 19 -5.063 -9.414 -0.722 1.00 0.00 O ATOM 269 CB LEU A 19 -3.494 -11.550 0.309 1.00 0.00 C ATOM 270 CG LEU A 19 -2.581 -11.629 1.533 1.00 0.00 C ATOM 271 CD1 LEU A 19 -2.504 -10.280 2.230 1.00 0.00 C ATOM 272 CD2 LEU A 19 -3.071 -12.701 2.496 1.00 0.00 C ATOM 0 H LEU A 19 -1.399 -9.607 0.006 1.00 0.00 H new ATOM 0 HA LEU A 19 -3.135 -11.183 -1.778 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -4.472 -11.195 0.633 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -3.634 -12.558 -0.081 1.00 0.00 H new ATOM 0 HG LEU A 19 -1.580 -11.900 1.198 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -1.850 -10.356 3.099 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.106 -9.536 1.540 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -3.501 -9.979 2.552 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -2.409 -12.743 3.361 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -4.082 -12.461 2.824 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -3.073 -13.668 1.993 1.00 0.00 H new ATOM 284 N GLY A 20 -3.176 -8.251 -1.107 1.00 0.00 N ATOM 285 CA GLY A 20 -3.871 -6.979 -1.175 1.00 0.00 C ATOM 286 C GLY A 20 -4.295 -6.476 0.190 1.00 0.00 C ATOM 287 O GLY A 20 -5.378 -5.909 0.344 1.00 0.00 O ATOM 0 H GLY A 20 -2.167 -8.196 -1.243 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -3.223 -6.240 -1.646 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -4.751 -7.083 -1.810 1.00 0.00 H new ATOM 291 N THR A 21 -3.441 -6.684 1.188 1.00 0.00 N ATOM 292 CA THR A 21 -3.734 -6.250 2.548 1.00 0.00 C ATOM 293 C THR A 21 -2.590 -6.596 3.494 1.00 0.00 C ATOM 294 O THR A 21 -2.060 -7.707 3.464 1.00 0.00 O ATOM 295 CB THR A 21 -5.032 -6.891 3.075 1.00 0.00 C ATOM 296 OG1 THR A 21 -5.222 -6.553 4.453 1.00 0.00 O ATOM 297 CG2 THR A 21 -4.990 -8.404 2.920 1.00 0.00 C ATOM 0 H THR A 21 -2.541 -7.151 1.079 1.00 0.00 H new ATOM 0 HA THR A 21 -3.859 -5.168 2.514 1.00 0.00 H new ATOM 0 HB THR A 21 -5.866 -6.504 2.489 1.00 0.00 H new ATOM 0 HG1 THR A 21 -6.050 -6.963 4.779 1.00 0.00 H new ATOM 0 HG21 THR A 21 -5.917 -8.834 3.299 1.00 0.00 H new ATOM 0 HG22 THR A 21 -4.876 -8.659 1.866 1.00 0.00 H new ATOM 0 HG23 THR A 21 -4.147 -8.804 3.484 1.00 0.00 H new ATOM 305 N CYS A 22 -2.213 -5.638 4.334 1.00 0.00 N ATOM 306 CA CYS A 22 -1.131 -5.841 5.290 1.00 0.00 C ATOM 307 C CYS A 22 -1.537 -6.844 6.366 1.00 0.00 C ATOM 308 O CYS A 22 -2.719 -7.144 6.536 1.00 0.00 O ATOM 309 CB CYS A 22 -0.739 -4.512 5.938 1.00 0.00 C ATOM 310 SG CYS A 22 -0.040 -3.295 4.777 1.00 0.00 S ATOM 0 H CYS A 22 -2.641 -4.713 4.372 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.273 -6.241 4.750 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.619 -4.079 6.415 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.012 -4.705 6.726 1.00 0.00 H new ATOM 315 N SER A 23 -0.548 -7.360 7.089 1.00 0.00 N ATOM 316 CA SER A 23 -0.801 -8.332 8.146 1.00 0.00 C ATOM 317 C SER A 23 -1.278 -7.639 9.419 1.00 0.00 C ATOM 318 O SER A 23 -2.357 -7.934 9.934 1.00 0.00 O ATOM 319 CB SER A 23 0.464 -9.142 8.436 1.00 0.00 C ATOM 320 OG SER A 23 0.169 -10.523 8.556 1.00 0.00 O ATOM 0 H SER A 23 0.435 -7.121 6.962 1.00 0.00 H new ATOM 0 HA SER A 23 -1.586 -9.007 7.805 1.00 0.00 H new ATOM 0 HB2 SER A 23 1.188 -8.990 7.636 1.00 0.00 H new ATOM 0 HB3 SER A 23 0.926 -8.784 9.356 1.00 0.00 H new ATOM 0 HG SER A 23 0.994 -11.019 8.739 1.00 0.00 H new ATOM 326 N THR A 24 -0.465 -6.715 9.922 1.00 0.00 N ATOM 327 CA THR A 24 -0.802 -5.980 11.135 1.00 0.00 C ATOM 328 C THR A 24 -2.123 -5.236 10.978 1.00 0.00 C ATOM 329 O THR A 24 -2.776 -5.326 9.940 1.00 0.00 O ATOM 330 CB THR A 24 0.302 -4.972 11.505 1.00 0.00 C ATOM 331 OG1 THR A 24 0.103 -4.495 12.841 1.00 0.00 O ATOM 332 CG2 THR A 24 0.308 -3.797 10.538 1.00 0.00 C ATOM 0 H THR A 24 0.431 -6.458 9.508 1.00 0.00 H new ATOM 0 HA THR A 24 -0.896 -6.715 11.935 1.00 0.00 H new ATOM 0 HB THR A 24 1.264 -5.481 11.441 1.00 0.00 H new ATOM 0 HG1 THR A 24 0.810 -3.856 13.069 1.00 0.00 H new ATOM 0 HG21 THR A 24 1.096 -3.098 10.819 1.00 0.00 H new ATOM 0 HG22 THR A 24 0.489 -4.160 9.526 1.00 0.00 H new ATOM 0 HG23 THR A 24 -0.656 -3.290 10.575 1.00 0.00 H new ATOM 340 N GLN A 25 -2.509 -4.501 12.016 1.00 0.00 N ATOM 341 CA GLN A 25 -3.753 -3.740 11.992 1.00 0.00 C ATOM 342 C GLN A 25 -3.475 -2.241 12.000 1.00 0.00 C ATOM 343 O GLN A 25 -3.125 -1.670 13.032 1.00 0.00 O ATOM 344 CB GLN A 25 -4.628 -4.115 13.189 1.00 0.00 C ATOM 345 CG GLN A 25 -6.117 -4.090 12.887 1.00 0.00 C ATOM 346 CD GLN A 25 -6.665 -5.459 12.537 1.00 0.00 C ATOM 347 OE1 GLN A 25 -6.242 -6.079 11.561 1.00 0.00 O ATOM 348 NE2 GLN A 25 -7.613 -5.939 13.334 1.00 0.00 N ATOM 0 H GLN A 25 -1.979 -4.416 12.883 1.00 0.00 H new ATOM 0 HA GLN A 25 -4.283 -3.987 11.072 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -4.352 -5.112 13.531 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -4.421 -3.428 14.009 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -6.653 -3.699 13.752 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -6.305 -3.406 12.060 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -7.934 -5.391 14.132 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -8.020 -6.856 13.148 1.00 0.00 H new ATOM 357 N GLY A 26 -3.633 -1.608 10.841 1.00 0.00 N ATOM 358 CA GLY A 26 -3.394 -0.181 10.737 1.00 0.00 C ATOM 359 C GLY A 26 -2.512 0.175 9.556 1.00 0.00 C ATOM 360 O GLY A 26 -2.472 1.328 9.126 1.00 0.00 O ATOM 0 H GLY A 26 -3.922 -2.058 9.973 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -4.348 0.338 10.644 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -2.927 0.174 11.656 1.00 0.00 H new ATOM 364 N CYS A 27 -1.800 -0.817 9.032 1.00 0.00 N ATOM 365 CA CYS A 27 -0.912 -0.604 7.895 1.00 0.00 C ATOM 366 C CYS A 27 -1.665 -0.772 6.578 1.00 0.00 C ATOM 367 O CYS A 27 -2.673 -1.475 6.511 1.00 0.00 O ATOM 368 CB CYS A 27 0.265 -1.580 7.951 1.00 0.00 C ATOM 369 SG CYS A 27 1.619 -1.050 9.048 1.00 0.00 S ATOM 0 H CYS A 27 -1.821 -1.777 9.377 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.532 0.416 7.948 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.099 -2.552 8.284 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.659 -1.715 6.944 1.00 0.00 H new ATOM 374 N THR A 28 -1.167 -0.120 5.531 1.00 0.00 N ATOM 375 CA THR A 28 -1.791 -0.196 4.217 1.00 0.00 C ATOM 376 C THR A 28 -0.764 -0.523 3.138 1.00 0.00 C ATOM 377 O THR A 28 0.380 -0.072 3.199 1.00 0.00 O ATOM 378 CB THR A 28 -2.498 1.124 3.854 1.00 0.00 C ATOM 379 OG1 THR A 28 -3.192 0.982 2.609 1.00 0.00 O ATOM 380 CG2 THR A 28 -1.496 2.264 3.754 1.00 0.00 C ATOM 0 H THR A 28 -0.333 0.466 5.569 1.00 0.00 H new ATOM 0 HA THR A 28 -2.531 -0.995 4.264 1.00 0.00 H new ATOM 0 HB THR A 28 -3.213 1.357 4.643 1.00 0.00 H new ATOM 0 HG1 THR A 28 -3.640 1.825 2.386 1.00 0.00 H new ATOM 0 HG21 THR A 28 -2.018 3.186 3.497 1.00 0.00 H new ATOM 0 HG22 THR A 28 -0.990 2.389 4.711 1.00 0.00 H new ATOM 0 HG23 THR A 28 -0.761 2.036 2.982 1.00 0.00 H new ATOM 388 N CYS A 29 -1.180 -1.309 2.151 1.00 0.00 N ATOM 389 CA CYS A 29 -0.297 -1.696 1.058 1.00 0.00 C ATOM 390 C CYS A 29 -0.063 -0.527 0.106 1.00 0.00 C ATOM 391 O CYS A 29 -0.905 -0.225 -0.740 1.00 0.00 O ATOM 392 CB CYS A 29 -0.889 -2.881 0.292 1.00 0.00 C ATOM 393 SG CYS A 29 -1.173 -4.361 1.315 1.00 0.00 S ATOM 0 H CYS A 29 -2.124 -1.691 2.086 1.00 0.00 H new ATOM 0 HA CYS A 29 0.661 -1.990 1.486 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -1.835 -2.575 -0.155 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -0.219 -3.142 -0.527 1.00 0.00 H new TER 398 CYS A 29