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+ -164:sc= 0 (180deg=-0.0714) USER MOD Single : A 1 SER OG : rot -58:sc= 0.00165 USER MOD Single : A 6 LYS NZ :NH3+ 171:sc= -0.0267 (180deg=-0.156) USER MOD Single : A 8 ASN : amide:sc= -1.49 K(o=-1.5,f=-0.22) USER MOD Single : A 16 THR OG1 : rot 42:sc= 0.259 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= 0.264 USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 1.513 0.054 -0.154 1.00 0.00 N ATOM 2 CA SER A 1 2.359 0.009 -1.341 1.00 0.00 C ATOM 3 C SER A 1 2.604 -1.432 -1.780 1.00 0.00 C ATOM 4 O SER A 1 3.747 -1.879 -1.867 1.00 0.00 O ATOM 5 CB SER A 1 3.693 0.705 -1.069 1.00 0.00 C ATOM 6 OG SER A 1 4.372 0.998 -2.279 1.00 0.00 O ATOM 0 H1 SER A 1 1.138 1.016 -0.031 1.00 0.00 H new ATOM 0 H3 SER A 1 2.073 -0.209 0.682 1.00 0.00 H new ATOM 0 HA SER A 1 1.842 0.532 -2.145 1.00 0.00 H new ATOM 0 HB2 SER A 1 3.519 1.627 -0.514 1.00 0.00 H new ATOM 0 HB3 SER A 1 4.318 0.068 -0.443 1.00 0.00 H new ATOM 0 HG SER A 1 4.520 0.169 -2.780 1.00 0.00 H new ATOM 12 N TRP A 2 1.522 -2.152 -2.053 1.00 0.00 N ATOM 13 CA TRP A 2 1.619 -3.543 -2.482 1.00 0.00 C ATOM 14 C TRP A 2 2.669 -3.704 -3.575 1.00 0.00 C ATOM 15 O TRP A 2 2.764 -2.898 -4.501 1.00 0.00 O ATOM 16 CB TRP A 2 0.261 -4.038 -2.984 1.00 0.00 C ATOM 17 CG TRP A 2 0.290 -5.455 -3.473 1.00 0.00 C ATOM 18 CD1 TRP A 2 -0.145 -6.562 -2.803 1.00 0.00 C ATOM 19 CD2 TRP A 2 0.781 -5.915 -4.737 1.00 0.00 C ATOM 20 NE1 TRP A 2 0.047 -7.684 -3.574 1.00 0.00 N ATOM 21 CE2 TRP A 2 0.613 -7.314 -4.765 1.00 0.00 C ATOM 22 CE3 TRP A 2 1.345 -5.283 -5.848 1.00 0.00 C ATOM 23 CZ2 TRP A 2 0.989 -8.086 -5.860 1.00 0.00 C ATOM 24 CZ3 TRP A 2 1.719 -6.051 -6.934 1.00 0.00 C ATOM 25 CH2 TRP A 2 1.539 -7.441 -6.934 1.00 0.00 C ATOM 0 H TRP A 2 0.568 -1.797 -1.985 1.00 0.00 H new ATOM 0 HA TRP A 2 1.922 -4.142 -1.623 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -0.469 -3.954 -2.179 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -0.079 -3.389 -3.791 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -0.576 -6.557 -1.813 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -0.193 -8.638 -3.303 1.00 0.00 H new ATOM 0 HE3 TRP A 2 1.486 -4.212 -5.858 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 0.851 -9.157 -5.862 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 2.157 -5.572 -7.797 1.00 0.00 H new ATOM 0 HH2 TRP A 2 1.840 -8.014 -7.798 1.00 0.00 H new ATOM 36 N PRO A 3 3.477 -4.769 -3.469 1.00 0.00 N ATOM 37 CA PRO A 3 3.374 -5.735 -2.371 1.00 0.00 C ATOM 38 C PRO A 3 3.814 -5.144 -1.036 1.00 0.00 C ATOM 39 O PRO A 3 3.253 -5.467 0.011 1.00 0.00 O ATOM 40 CB PRO A 3 4.322 -6.859 -2.797 1.00 0.00 C ATOM 41 CG PRO A 3 5.308 -6.201 -3.700 1.00 0.00 C ATOM 42 CD PRO A 3 4.555 -5.111 -4.412 1.00 0.00 C ATOM 0 HA PRO A 3 2.347 -6.063 -2.212 1.00 0.00 H new ATOM 0 HB2 PRO A 3 4.814 -7.310 -1.935 1.00 0.00 H new ATOM 0 HB3 PRO A 3 3.785 -7.656 -3.311 1.00 0.00 H new ATOM 0 HG2 PRO A 3 6.144 -5.791 -3.133 1.00 0.00 H new ATOM 0 HG3 PRO A 3 5.724 -6.916 -4.410 1.00 0.00 H new ATOM 0 HD2 PRO A 3 5.193 -4.252 -4.621 1.00 0.00 H new ATOM 0 HD3 PRO A 3 4.159 -5.454 -5.368 1.00 0.00 H new ATOM 50 N ILE A 4 4.820 -4.277 -1.081 1.00 0.00 N ATOM 51 CA ILE A 4 5.334 -3.641 0.126 1.00 0.00 C ATOM 52 C ILE A 4 4.198 -3.111 0.994 1.00 0.00 C ATOM 53 O ILE A 4 3.099 -2.846 0.505 1.00 0.00 O ATOM 54 CB ILE A 4 6.290 -2.482 -0.213 1.00 0.00 C ATOM 55 CG1 ILE A 4 7.343 -2.938 -1.224 1.00 0.00 C ATOM 56 CG2 ILE A 4 6.955 -1.957 1.052 1.00 0.00 C ATOM 57 CD1 ILE A 4 8.063 -4.204 -0.817 1.00 0.00 C ATOM 0 H ILE A 4 5.295 -3.999 -1.940 1.00 0.00 H new ATOM 0 HA ILE A 4 5.883 -4.405 0.677 1.00 0.00 H new ATOM 0 HB ILE A 4 5.712 -1.673 -0.660 1.00 0.00 H new ATOM 0 HG12 ILE A 4 6.863 -3.097 -2.190 1.00 0.00 H new ATOM 0 HG13 ILE A 4 8.074 -2.141 -1.359 1.00 0.00 H new ATOM 0 HG21 ILE A 4 7.628 -1.138 0.796 1.00 0.00 H new ATOM 0 HG22 ILE A 4 6.192 -1.598 1.742 1.00 0.00 H new ATOM 0 HG23 ILE A 4 7.522 -2.759 1.524 1.00 0.00 H new ATOM 0 HD11 ILE A 4 8.795 -4.468 -1.581 1.00 0.00 H new ATOM 0 HD12 ILE A 4 8.572 -4.044 0.133 1.00 0.00 H new ATOM 0 HD13 ILE A 4 7.342 -5.014 -0.710 1.00 0.00 H new ATOM 69 N CYS A 5 4.470 -2.958 2.286 1.00 0.00 N ATOM 70 CA CYS A 5 3.472 -2.458 3.224 1.00 0.00 C ATOM 71 C CYS A 5 3.895 -1.111 3.803 1.00 0.00 C ATOM 72 O CYS A 5 5.071 -0.890 4.095 1.00 0.00 O ATOM 73 CB CYS A 5 3.255 -3.466 4.354 1.00 0.00 C ATOM 74 SG CYS A 5 1.709 -4.419 4.214 1.00 0.00 S ATOM 0 H CYS A 5 5.374 -3.173 2.707 1.00 0.00 H new ATOM 0 HA CYS A 5 2.536 -2.322 2.682 1.00 0.00 H new ATOM 0 HB2 CYS A 5 4.096 -4.159 4.374 1.00 0.00 H new ATOM 0 HB3 CYS A 5 3.257 -2.935 5.306 1.00 0.00 H new ATOM 79 N LYS A 6 2.929 -0.214 3.966 1.00 0.00 N ATOM 80 CA LYS A 6 3.199 1.111 4.511 1.00 0.00 C ATOM 81 C LYS A 6 1.922 1.749 5.047 1.00 0.00 C ATOM 82 O LYS A 6 0.852 1.614 4.452 1.00 0.00 O ATOM 83 CB LYS A 6 3.820 2.009 3.439 1.00 0.00 C ATOM 84 CG LYS A 6 5.336 2.076 3.504 1.00 0.00 C ATOM 85 CD LYS A 6 5.977 1.358 2.328 1.00 0.00 C ATOM 86 CE LYS A 6 7.481 1.222 2.510 1.00 0.00 C ATOM 87 NZ LYS A 6 8.196 2.486 2.182 1.00 0.00 N ATOM 0 H LYS A 6 1.951 -0.381 3.728 1.00 0.00 H new ATOM 0 HA LYS A 6 3.903 1.001 5.336 1.00 0.00 H new ATOM 0 HB2 LYS A 6 3.523 1.645 2.456 1.00 0.00 H new ATOM 0 HB3 LYS A 6 3.416 3.016 3.542 1.00 0.00 H new ATOM 0 HG2 LYS A 6 5.655 3.118 3.513 1.00 0.00 H new ATOM 0 HG3 LYS A 6 5.681 1.629 4.436 1.00 0.00 H new ATOM 0 HD2 LYS A 6 5.532 0.369 2.218 1.00 0.00 H new ATOM 0 HD3 LYS A 6 5.769 1.906 1.409 1.00 0.00 H new ATOM 0 HE2 LYS A 6 7.698 0.939 3.540 1.00 0.00 H new ATOM 0 HE3 LYS A 6 7.853 0.419 1.874 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 9.194 2.403 2.462 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 8.137 2.663 1.159 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 7.757 3.277 2.696 1.00 0.00 H new ATOM 101 N ARG A 7 2.041 2.446 6.173 1.00 0.00 N ATOM 102 CA ARG A 7 0.896 3.106 6.788 1.00 0.00 C ATOM 103 C ARG A 7 0.752 4.536 6.276 1.00 0.00 C ATOM 104 O ARG A 7 -0.142 4.836 5.486 1.00 0.00 O ATOM 105 CB ARG A 7 1.040 3.110 8.311 1.00 0.00 C ATOM 106 CG ARG A 7 -0.091 3.830 9.028 1.00 0.00 C ATOM 107 CD ARG A 7 -1.369 3.006 9.020 1.00 0.00 C ATOM 108 NE ARG A 7 -2.451 3.682 8.310 1.00 0.00 N ATOM 109 CZ ARG A 7 -3.126 4.713 8.806 1.00 0.00 C ATOM 110 NH1 ARG A 7 -2.830 5.185 10.010 1.00 0.00 N ATOM 111 NH2 ARG A 7 -4.097 5.274 8.099 1.00 0.00 N ATOM 0 H ARG A 7 2.919 2.568 6.678 1.00 0.00 H new ATOM 0 HA ARG A 7 -0.001 2.550 6.516 1.00 0.00 H new ATOM 0 HB2 ARG A 7 1.087 2.080 8.666 1.00 0.00 H new ATOM 0 HB3 ARG A 7 1.986 3.582 8.577 1.00 0.00 H new ATOM 0 HG2 ARG A 7 0.203 4.038 10.057 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -0.274 4.792 8.548 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -1.175 2.041 8.552 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -1.678 2.806 10.046 1.00 0.00 H new ATOM 0 HE ARG A 7 -2.703 3.344 7.381 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -2.083 4.756 10.556 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -3.349 5.977 10.389 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -4.327 4.914 7.173 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -4.614 6.066 8.481 1.00 0.00 H new ATOM 125 N ASN A 8 1.639 5.414 6.732 1.00 0.00 N ATOM 126 CA ASN A 8 1.611 6.813 6.322 1.00 0.00 C ATOM 127 C ASN A 8 2.569 7.058 5.160 1.00 0.00 C ATOM 128 O ASN A 8 3.120 8.149 5.015 1.00 0.00 O ATOM 129 CB ASN A 8 1.977 7.719 7.499 1.00 0.00 C ATOM 130 CG ASN A 8 0.785 8.025 8.385 1.00 0.00 C ATOM 131 OD1 ASN A 8 0.253 9.135 8.369 1.00 0.00 O ATOM 132 ND2 ASN A 8 0.360 7.038 9.166 1.00 0.00 N ATOM 0 H ASN A 8 2.386 5.181 7.386 1.00 0.00 H new ATOM 0 HA ASN A 8 0.599 7.049 5.992 1.00 0.00 H new ATOM 0 HB2 ASN A 8 2.755 7.241 8.094 1.00 0.00 H new ATOM 0 HB3 ASN A 8 2.394 8.652 7.120 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -0.438 7.185 9.785 1.00 0.00 H new ATOM 0 HD22 ASN A 8 0.831 6.134 9.147 1.00 0.00 H new ATOM 139 N GLY A 9 2.761 6.035 4.332 1.00 0.00 N ATOM 140 CA GLY A 9 3.652 6.160 3.194 1.00 0.00 C ATOM 141 C GLY A 9 5.108 5.974 3.573 1.00 0.00 C ATOM 142 O GLY A 9 6.007 6.348 2.818 1.00 0.00 O ATOM 0 H GLY A 9 2.315 5.123 4.429 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.379 5.422 2.440 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.521 7.142 2.740 1.00 0.00 H new ATOM 146 N LEU A 10 5.343 5.397 4.746 1.00 0.00 N ATOM 147 CA LEU A 10 6.701 5.164 5.226 1.00 0.00 C ATOM 148 C LEU A 10 6.864 3.731 5.721 1.00 0.00 C ATOM 149 O LEU A 10 5.911 3.086 6.160 1.00 0.00 O ATOM 150 CB LEU A 10 7.042 6.145 6.349 1.00 0.00 C ATOM 151 CG LEU A 10 6.813 7.625 6.039 1.00 0.00 C ATOM 152 CD1 LEU A 10 6.168 8.326 7.224 1.00 0.00 C ATOM 153 CD2 LEU A 10 8.125 8.301 5.667 1.00 0.00 C ATOM 0 H LEU A 10 4.611 5.082 5.383 1.00 0.00 H new ATOM 0 HA LEU A 10 7.386 5.322 4.393 1.00 0.00 H new ATOM 0 HB2 LEU A 10 6.451 5.882 7.226 1.00 0.00 H new ATOM 0 HB3 LEU A 10 8.089 6.008 6.618 1.00 0.00 H new ATOM 0 HG LEU A 10 6.135 7.697 5.188 1.00 0.00 H new ATOM 0 HD11 LEU A 10 6.013 9.378 6.984 1.00 0.00 H new ATOM 0 HD12 LEU A 10 5.208 7.859 7.445 1.00 0.00 H new ATOM 0 HD13 LEU A 10 6.820 8.244 8.094 1.00 0.00 H new ATOM 0 HD21 LEU A 10 7.943 9.354 5.450 1.00 0.00 H new ATOM 0 HD22 LEU A 10 8.826 8.218 6.498 1.00 0.00 H new ATOM 0 HD23 LEU A 10 8.547 7.816 4.787 1.00 0.00 H new ATOM 165 N PRO A 11 8.102 3.218 5.652 1.00 0.00 N ATOM 166 CA PRO A 11 8.421 1.857 6.092 1.00 0.00 C ATOM 167 C PRO A 11 8.335 1.701 7.606 1.00 0.00 C ATOM 168 O PRO A 11 9.355 1.644 8.293 1.00 0.00 O ATOM 169 CB PRO A 11 9.862 1.658 5.614 1.00 0.00 C ATOM 170 CG PRO A 11 10.428 3.034 5.535 1.00 0.00 C ATOM 171 CD PRO A 11 9.286 3.929 5.140 1.00 0.00 C ATOM 0 HA PRO A 11 7.720 1.125 5.692 1.00 0.00 H new ATOM 0 HB2 PRO A 11 10.427 1.037 6.309 1.00 0.00 H new ATOM 0 HB3 PRO A 11 9.892 1.161 4.644 1.00 0.00 H new ATOM 0 HG2 PRO A 11 10.849 3.338 6.493 1.00 0.00 H new ATOM 0 HG3 PRO A 11 11.234 3.083 4.803 1.00 0.00 H new ATOM 0 HD2 PRO A 11 9.381 4.921 5.582 1.00 0.00 H new ATOM 0 HD3 PRO A 11 9.237 4.065 4.060 1.00 0.00 H new ATOM 179 N VAL A 12 7.111 1.633 8.121 1.00 0.00 N ATOM 180 CA VAL A 12 6.893 1.482 9.555 1.00 0.00 C ATOM 181 C VAL A 12 6.148 0.188 9.864 1.00 0.00 C ATOM 182 O VAL A 12 5.444 0.089 10.869 1.00 0.00 O ATOM 183 CB VAL A 12 6.097 2.669 10.129 1.00 0.00 C ATOM 184 CG1 VAL A 12 6.789 3.984 9.803 1.00 0.00 C ATOM 185 CG2 VAL A 12 4.672 2.661 9.598 1.00 0.00 C ATOM 0 H VAL A 12 6.256 1.680 7.567 1.00 0.00 H new ATOM 0 HA VAL A 12 7.877 1.453 10.024 1.00 0.00 H new ATOM 0 HB VAL A 12 6.057 2.567 11.213 1.00 0.00 H new ATOM 0 HG11 VAL A 12 6.212 4.811 10.217 1.00 0.00 H new ATOM 0 HG12 VAL A 12 7.789 3.986 10.237 1.00 0.00 H new ATOM 0 HG13 VAL A 12 6.863 4.098 8.721 1.00 0.00 H new ATOM 0 HG21 VAL A 12 4.124 3.506 10.014 1.00 0.00 H new ATOM 0 HG22 VAL A 12 4.688 2.739 8.511 1.00 0.00 H new ATOM 0 HG23 VAL A 12 4.181 1.732 9.888 1.00 0.00 H new ATOM 195 N CYS A 13 6.309 -0.803 8.994 1.00 0.00 N ATOM 196 CA CYS A 13 5.653 -2.092 9.173 1.00 0.00 C ATOM 197 C CYS A 13 6.626 -3.239 8.915 1.00 0.00 C ATOM 198 O CYS A 13 6.633 -4.236 9.636 1.00 0.00 O ATOM 199 CB CYS A 13 4.449 -2.210 8.235 1.00 0.00 C ATOM 200 SG CYS A 13 3.399 -0.723 8.184 1.00 0.00 S ATOM 0 H CYS A 13 6.889 -0.738 8.157 1.00 0.00 H new ATOM 0 HA CYS A 13 5.309 -2.156 10.205 1.00 0.00 H new ATOM 0 HB2 CYS A 13 4.806 -2.424 7.228 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.842 -3.060 8.546 1.00 0.00 H new ATOM 205 N GLY A 14 7.448 -3.089 7.880 1.00 0.00 N ATOM 206 CA GLY A 14 8.414 -4.118 7.545 1.00 0.00 C ATOM 207 C GLY A 14 7.755 -5.419 7.131 1.00 0.00 C ATOM 208 O GLY A 14 8.231 -6.500 7.476 1.00 0.00 O ATOM 0 H GLY A 14 7.462 -2.273 7.268 1.00 0.00 H new ATOM 0 HA2 GLY A 14 9.052 -3.764 6.735 1.00 0.00 H new ATOM 0 HA3 GLY A 14 9.060 -4.299 8.404 1.00 0.00 H new ATOM 212 N GLU A 15 6.657 -5.315 6.390 1.00 0.00 N ATOM 213 CA GLU A 15 5.931 -6.493 5.931 1.00 0.00 C ATOM 214 C GLU A 15 5.651 -6.411 4.433 1.00 0.00 C ATOM 215 O GLU A 15 5.925 -5.395 3.793 1.00 0.00 O ATOM 216 CB GLU A 15 4.616 -6.641 6.699 1.00 0.00 C ATOM 217 CG GLU A 15 4.296 -5.454 7.592 1.00 0.00 C ATOM 218 CD GLU A 15 3.025 -5.653 8.394 1.00 0.00 C ATOM 219 OE1 GLU A 15 2.220 -6.532 8.021 1.00 0.00 O ATOM 220 OE2 GLU A 15 2.835 -4.930 9.395 1.00 0.00 O ATOM 0 H GLU A 15 6.251 -4.427 6.095 1.00 0.00 H new ATOM 0 HA GLU A 15 6.554 -7.367 6.119 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.803 -6.779 5.987 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.661 -7.543 7.310 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.129 -5.283 8.274 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.197 -4.559 6.978 1.00 0.00 H new ATOM 227 N THR A 16 5.103 -7.488 3.879 1.00 0.00 N ATOM 228 CA THR A 16 4.787 -7.539 2.457 1.00 0.00 C ATOM 229 C THR A 16 3.472 -8.271 2.212 1.00 0.00 C ATOM 230 O THR A 16 3.374 -9.480 2.422 1.00 0.00 O ATOM 231 CB THR A 16 5.905 -8.235 1.658 1.00 0.00 C ATOM 232 OG1 THR A 16 6.256 -9.474 2.284 1.00 0.00 O ATOM 233 CG2 THR A 16 7.134 -7.344 1.560 1.00 0.00 C ATOM 0 H THR A 16 4.869 -8.337 4.394 1.00 0.00 H new ATOM 0 HA THR A 16 4.695 -6.508 2.116 1.00 0.00 H new ATOM 0 HB THR A 16 5.535 -8.430 0.651 1.00 0.00 H new ATOM 0 HG1 THR A 16 5.442 -9.933 2.580 1.00 0.00 H new ATOM 0 HG21 THR A 16 7.910 -7.856 0.992 1.00 0.00 H new ATOM 0 HG22 THR A 16 6.870 -6.414 1.057 1.00 0.00 H new ATOM 0 HG23 THR A 16 7.504 -7.123 2.561 1.00 0.00 H new ATOM 241 N CYS A 17 2.462 -7.530 1.767 1.00 0.00 N ATOM 242 CA CYS A 17 1.152 -8.108 1.493 1.00 0.00 C ATOM 243 C CYS A 17 1.082 -8.645 0.066 1.00 0.00 C ATOM 244 O CYS A 17 1.493 -7.975 -0.882 1.00 0.00 O ATOM 245 CB CYS A 17 0.055 -7.064 1.711 1.00 0.00 C ATOM 246 SG CYS A 17 0.229 -5.576 0.676 1.00 0.00 S ATOM 0 H CYS A 17 2.526 -6.528 1.589 1.00 0.00 H new ATOM 0 HA CYS A 17 0.997 -8.938 2.183 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.913 -7.522 1.510 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.055 -6.766 2.760 1.00 0.00 H new ATOM 251 N THR A 18 0.559 -9.859 -0.079 1.00 0.00 N ATOM 252 CA THR A 18 0.436 -10.486 -1.388 1.00 0.00 C ATOM 253 C THR A 18 -1.015 -10.838 -1.695 1.00 0.00 C ATOM 254 O THR A 18 -1.294 -11.655 -2.574 1.00 0.00 O ATOM 255 CB THR A 18 1.293 -11.763 -1.482 1.00 0.00 C ATOM 256 OG1 THR A 18 1.376 -12.393 -0.199 1.00 0.00 O ATOM 257 CG2 THR A 18 2.692 -11.440 -1.986 1.00 0.00 C ATOM 0 H THR A 18 0.214 -10.427 0.695 1.00 0.00 H new ATOM 0 HA THR A 18 0.794 -9.762 -2.120 1.00 0.00 H new ATOM 0 HB THR A 18 0.817 -12.442 -2.189 1.00 0.00 H new ATOM 0 HG1 THR A 18 1.921 -13.205 -0.268 1.00 0.00 H new ATOM 0 HG21 THR A 18 3.279 -12.357 -2.044 1.00 0.00 H new ATOM 0 HG22 THR A 18 2.627 -10.988 -2.976 1.00 0.00 H new ATOM 0 HG23 THR A 18 3.174 -10.744 -1.300 1.00 0.00 H new ATOM 265 N LEU A 19 -1.936 -10.217 -0.967 1.00 0.00 N ATOM 266 CA LEU A 19 -3.361 -10.464 -1.162 1.00 0.00 C ATOM 267 C LEU A 19 -4.140 -9.154 -1.201 1.00 0.00 C ATOM 268 O LEU A 19 -5.370 -9.152 -1.231 1.00 0.00 O ATOM 269 CB LEU A 19 -3.901 -11.359 -0.044 1.00 0.00 C ATOM 270 CG LEU A 19 -3.035 -11.459 1.212 1.00 0.00 C ATOM 271 CD1 LEU A 19 -2.950 -10.112 1.911 1.00 0.00 C ATOM 272 CD2 LEU A 19 -3.587 -12.518 2.156 1.00 0.00 C ATOM 0 H LEU A 19 -1.722 -9.539 -0.236 1.00 0.00 H new ATOM 0 HA LEU A 19 -3.490 -10.970 -2.119 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -4.885 -10.991 0.246 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -4.042 -12.363 -0.445 1.00 0.00 H new ATOM 0 HG LEU A 19 -2.029 -11.754 0.914 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -2.330 -10.203 2.803 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.509 -9.379 1.236 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -3.950 -9.787 2.197 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -2.959 -12.576 3.045 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -4.603 -12.252 2.447 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -3.595 -13.485 1.653 1.00 0.00 H new ATOM 284 N GLY A 20 -3.415 -8.039 -1.204 1.00 0.00 N ATOM 285 CA GLY A 20 -4.056 -6.738 -1.242 1.00 0.00 C ATOM 286 C GLY A 20 -4.420 -6.230 0.139 1.00 0.00 C ATOM 287 O GLY A 20 -5.458 -5.593 0.321 1.00 0.00 O ATOM 0 H GLY A 20 -2.396 -8.014 -1.181 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -3.390 -6.023 -1.725 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -4.957 -6.798 -1.853 1.00 0.00 H new ATOM 291 N THR A 21 -3.564 -6.512 1.117 1.00 0.00 N ATOM 292 CA THR A 21 -3.802 -6.082 2.489 1.00 0.00 C ATOM 293 C THR A 21 -2.687 -6.555 3.414 1.00 0.00 C ATOM 294 O THR A 21 -2.252 -7.704 3.343 1.00 0.00 O ATOM 295 CB THR A 21 -5.150 -6.610 3.017 1.00 0.00 C ATOM 296 OG1 THR A 21 -5.256 -6.362 4.423 1.00 0.00 O ATOM 297 CG2 THR A 21 -5.290 -8.101 2.748 1.00 0.00 C ATOM 0 H THR A 21 -2.699 -7.037 0.984 1.00 0.00 H new ATOM 0 HA THR A 21 -3.825 -4.992 2.480 1.00 0.00 H new ATOM 0 HB THR A 21 -5.950 -6.086 2.495 1.00 0.00 H new ATOM 0 HG1 THR A 21 -6.116 -6.699 4.751 1.00 0.00 H new ATOM 0 HG21 THR A 21 -6.249 -8.451 3.130 1.00 0.00 H new ATOM 0 HG22 THR A 21 -5.238 -8.284 1.675 1.00 0.00 H new ATOM 0 HG23 THR A 21 -4.483 -8.638 3.247 1.00 0.00 H new ATOM 305 N CYS A 22 -2.228 -5.661 4.283 1.00 0.00 N ATOM 306 CA CYS A 22 -1.162 -5.985 5.224 1.00 0.00 C ATOM 307 C CYS A 22 -1.588 -7.113 6.160 1.00 0.00 C ATOM 308 O CYS A 22 -2.692 -7.646 6.045 1.00 0.00 O ATOM 309 CB CYS A 22 -0.779 -4.749 6.039 1.00 0.00 C ATOM 310 SG CYS A 22 1.013 -4.422 6.096 1.00 0.00 S ATOM 0 H CYS A 22 -2.578 -4.706 4.355 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.295 -6.317 4.653 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.283 -3.879 5.618 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.148 -4.870 7.057 1.00 0.00 H new ATOM 315 N SER A 23 -0.705 -7.470 7.087 1.00 0.00 N ATOM 316 CA SER A 23 -0.988 -8.536 8.041 1.00 0.00 C ATOM 317 C SER A 23 -1.373 -7.961 9.400 1.00 0.00 C ATOM 318 O SER A 23 -2.321 -8.422 10.037 1.00 0.00 O ATOM 319 CB SER A 23 0.229 -9.453 8.189 1.00 0.00 C ATOM 320 OG SER A 23 -0.127 -10.809 7.985 1.00 0.00 O ATOM 0 H SER A 23 0.212 -7.037 7.198 1.00 0.00 H new ATOM 0 HA SER A 23 -1.828 -9.117 7.660 1.00 0.00 H new ATOM 0 HB2 SER A 23 0.996 -9.163 7.471 1.00 0.00 H new ATOM 0 HB3 SER A 23 0.660 -9.332 9.183 1.00 0.00 H new ATOM 0 HG SER A 23 0.668 -11.374 8.083 1.00 0.00 H new ATOM 326 N THR A 24 -0.631 -6.949 9.840 1.00 0.00 N ATOM 327 CA THR A 24 -0.893 -6.310 11.123 1.00 0.00 C ATOM 328 C THR A 24 -2.251 -5.617 11.125 1.00 0.00 C ATOM 329 O THR A 24 -3.036 -5.768 10.189 1.00 0.00 O ATOM 330 CB THR A 24 0.197 -5.279 11.470 1.00 0.00 C ATOM 331 OG1 THR A 24 0.130 -4.945 12.861 1.00 0.00 O ATOM 332 CG2 THR A 24 0.037 -4.019 10.633 1.00 0.00 C ATOM 0 H THR A 24 0.157 -6.555 9.326 1.00 0.00 H new ATOM 0 HA THR A 24 -0.889 -7.099 11.875 1.00 0.00 H new ATOM 0 HB THR A 24 1.168 -5.722 11.249 1.00 0.00 H new ATOM 0 HG1 THR A 24 0.827 -4.290 13.074 1.00 0.00 H new ATOM 0 HG21 THR A 24 0.818 -3.306 10.896 1.00 0.00 H new ATOM 0 HG22 THR A 24 0.117 -4.272 9.576 1.00 0.00 H new ATOM 0 HG23 THR A 24 -0.940 -3.575 10.827 1.00 0.00 H new ATOM 340 N GLN A 25 -2.521 -4.858 12.182 1.00 0.00 N ATOM 341 CA GLN A 25 -3.785 -4.142 12.305 1.00 0.00 C ATOM 342 C GLN A 25 -3.554 -2.636 12.368 1.00 0.00 C ATOM 343 O GLN A 25 -4.116 -1.946 13.218 1.00 0.00 O ATOM 344 CB GLN A 25 -4.540 -4.606 13.551 1.00 0.00 C ATOM 345 CG GLN A 25 -6.017 -4.246 13.538 1.00 0.00 C ATOM 346 CD GLN A 25 -6.807 -4.980 14.604 1.00 0.00 C ATOM 347 OE1 GLN A 25 -7.199 -6.133 14.419 1.00 0.00 O ATOM 348 NE2 GLN A 25 -7.044 -4.315 15.729 1.00 0.00 N ATOM 0 H GLN A 25 -1.882 -4.723 12.965 1.00 0.00 H new ATOM 0 HA GLN A 25 -4.385 -4.363 11.422 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -4.439 -5.687 13.645 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -4.075 -4.165 14.433 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -6.126 -3.172 13.686 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -6.435 -4.477 12.558 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -6.700 -3.361 15.840 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -7.570 -4.758 16.482 1.00 0.00 H new ATOM 357 N GLY A 26 -2.722 -2.131 11.462 1.00 0.00 N ATOM 358 CA GLY A 26 -2.430 -0.710 11.433 1.00 0.00 C ATOM 359 C GLY A 26 -1.462 -0.339 10.327 1.00 0.00 C ATOM 360 O GLY A 26 -0.672 0.595 10.470 1.00 0.00 O ATOM 0 H GLY A 26 -2.245 -2.681 10.748 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -3.358 -0.154 11.301 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -2.012 -0.408 12.394 1.00 0.00 H new ATOM 364 N CYS A 27 -1.521 -1.073 9.221 1.00 0.00 N ATOM 365 CA CYS A 27 -0.642 -0.818 8.086 1.00 0.00 C ATOM 366 C CYS A 27 -1.385 -1.014 6.767 1.00 0.00 C ATOM 367 O CYS A 27 -2.361 -1.761 6.697 1.00 0.00 O ATOM 368 CB CYS A 27 0.576 -1.743 8.140 1.00 0.00 C ATOM 369 SG CYS A 27 1.848 -1.228 9.338 1.00 0.00 S ATOM 0 H CYS A 27 -2.169 -1.849 9.087 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.307 0.218 8.143 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.243 -2.750 8.390 1.00 0.00 H new ATOM 0 HB3 CYS A 27 1.025 -1.793 7.148 1.00 0.00 H new ATOM 374 N THR A 28 -0.914 -0.338 5.724 1.00 0.00 N ATOM 375 CA THR A 28 -1.534 -0.436 4.408 1.00 0.00 C ATOM 376 C THR A 28 -0.560 -1.007 3.383 1.00 0.00 C ATOM 377 O THR A 28 0.519 -1.486 3.736 1.00 0.00 O ATOM 378 CB THR A 28 -2.031 0.937 3.917 1.00 0.00 C ATOM 379 OG1 THR A 28 -1.946 1.896 4.977 1.00 0.00 O ATOM 380 CG2 THR A 28 -3.467 0.847 3.422 1.00 0.00 C ATOM 0 H THR A 28 -0.106 0.283 5.765 1.00 0.00 H new ATOM 0 HA THR A 28 -2.386 -1.108 4.510 1.00 0.00 H new ATOM 0 HB THR A 28 -1.397 1.254 3.089 1.00 0.00 H new ATOM 0 HG1 THR A 28 -2.262 2.767 4.657 1.00 0.00 H new ATOM 0 HG21 THR A 28 -3.796 1.828 3.080 1.00 0.00 H new ATOM 0 HG22 THR A 28 -3.523 0.138 2.596 1.00 0.00 H new ATOM 0 HG23 THR A 28 -4.111 0.511 4.234 1.00 0.00 H new ATOM 388 N CYS A 29 -0.946 -0.952 2.113 1.00 0.00 N ATOM 389 CA CYS A 29 -0.107 -1.463 1.036 1.00 0.00 C ATOM 390 C CYS A 29 0.177 -0.375 0.004 1.00 0.00 C ATOM 391 O CYS A 29 -0.686 -0.034 -0.805 1.00 0.00 O ATOM 392 CB CYS A 29 -0.781 -2.659 0.360 1.00 0.00 C ATOM 393 SG CYS A 29 -0.928 -4.130 1.425 1.00 0.00 S ATOM 0 H CYS A 29 -1.835 -0.558 1.804 1.00 0.00 H new ATOM 0 HA CYS A 29 0.840 -1.785 1.469 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -1.776 -2.362 0.029 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -0.215 -2.925 -0.532 1.00 0.00 H new TER 398 CYS A 29