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+ -177:sc= 0 (180deg=-0.00984) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= -1.34 K(o=-1.3,f=-0.22) USER MOD Single : A 16 THR OG1 : rot 41:sc= 0.315 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 -36:sc= 0.548 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 1.377 0.011 0.022 1.00 0.00 N ATOM 2 CA SER A 1 2.143 -0.003 -1.219 1.00 0.00 C ATOM 3 C SER A 1 2.457 -1.434 -1.646 1.00 0.00 C ATOM 4 O SER A 1 3.621 -1.822 -1.745 1.00 0.00 O ATOM 5 CB SER A 1 3.441 0.788 -1.050 1.00 0.00 C ATOM 6 OG SER A 1 4.022 1.088 -2.307 1.00 0.00 O ATOM 0 H1 SER A 1 1.131 0.991 0.267 1.00 0.00 H new ATOM 0 H3 SER A 1 1.947 -0.404 0.786 1.00 0.00 H new ATOM 0 HA SER A 1 1.539 0.466 -1.996 1.00 0.00 H new ATOM 0 HB2 SER A 1 3.239 1.713 -0.509 1.00 0.00 H new ATOM 0 HB3 SER A 1 4.145 0.213 -0.448 1.00 0.00 H new ATOM 0 HG SER A 1 4.850 1.595 -2.172 1.00 0.00 H new ATOM 12 N TRP A 2 1.411 -2.212 -1.899 1.00 0.00 N ATOM 13 CA TRP A 2 1.575 -3.600 -2.316 1.00 0.00 C ATOM 14 C TRP A 2 2.637 -3.720 -3.404 1.00 0.00 C ATOM 15 O TRP A 2 2.702 -2.914 -4.332 1.00 0.00 O ATOM 16 CB TRP A 2 0.245 -4.162 -2.820 1.00 0.00 C ATOM 17 CG TRP A 2 0.344 -5.577 -3.307 1.00 0.00 C ATOM 18 CD1 TRP A 2 -0.040 -6.703 -2.636 1.00 0.00 C ATOM 19 CD2 TRP A 2 0.863 -6.015 -4.567 1.00 0.00 C ATOM 20 NE1 TRP A 2 0.209 -7.815 -3.404 1.00 0.00 N ATOM 21 CE2 TRP A 2 0.762 -7.420 -4.593 1.00 0.00 C ATOM 22 CE3 TRP A 2 1.401 -5.358 -5.677 1.00 0.00 C ATOM 23 CZ2 TRP A 2 1.180 -8.176 -5.685 1.00 0.00 C ATOM 24 CZ3 TRP A 2 1.816 -6.110 -6.759 1.00 0.00 C ATOM 25 CH2 TRP A 2 1.704 -7.506 -6.758 1.00 0.00 C ATOM 0 H TRP A 2 0.441 -1.906 -1.823 1.00 0.00 H new ATOM 0 HA TRP A 2 1.901 -4.177 -1.451 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -0.490 -4.112 -2.017 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -0.124 -3.532 -3.629 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -0.475 -6.717 -1.648 1.00 0.00 H new ATOM 0 HE1 TRP A 2 0.014 -8.779 -3.132 1.00 0.00 H new ATOM 0 HE3 TRP A 2 1.491 -4.282 -5.689 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 1.094 -9.253 -5.686 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 2.234 -5.612 -7.621 1.00 0.00 H new ATOM 0 HH2 TRP A 2 2.037 -8.065 -7.620 1.00 0.00 H new ATOM 36 N PRO A 3 3.489 -4.750 -3.289 1.00 0.00 N ATOM 37 CA PRO A 3 3.421 -5.715 -2.188 1.00 0.00 C ATOM 38 C PRO A 3 3.828 -5.102 -0.853 1.00 0.00 C ATOM 39 O PRO A 3 3.215 -5.375 0.179 1.00 0.00 O ATOM 40 CB PRO A 3 4.417 -6.800 -2.605 1.00 0.00 C ATOM 41 CG PRO A 3 5.379 -6.104 -3.505 1.00 0.00 C ATOM 42 CD PRO A 3 4.585 -5.050 -4.225 1.00 0.00 C ATOM 0 HA PRO A 3 2.407 -6.085 -2.033 1.00 0.00 H new ATOM 0 HB2 PRO A 3 4.923 -7.227 -1.739 1.00 0.00 H new ATOM 0 HB3 PRO A 3 3.917 -7.621 -3.119 1.00 0.00 H new ATOM 0 HG2 PRO A 3 6.193 -5.657 -2.935 1.00 0.00 H new ATOM 0 HG3 PRO A 3 5.829 -6.803 -4.210 1.00 0.00 H new ATOM 0 HD2 PRO A 3 5.188 -4.166 -4.435 1.00 0.00 H new ATOM 0 HD3 PRO A 3 4.209 -5.414 -5.181 1.00 0.00 H new ATOM 50 N ILE A 4 4.866 -4.272 -0.881 1.00 0.00 N ATOM 51 CA ILE A 4 5.354 -3.619 0.328 1.00 0.00 C ATOM 52 C ILE A 4 4.202 -3.043 1.145 1.00 0.00 C ATOM 53 O ILE A 4 3.124 -2.772 0.614 1.00 0.00 O ATOM 54 CB ILE A 4 6.347 -2.490 -0.004 1.00 0.00 C ATOM 55 CG1 ILE A 4 7.423 -2.995 -0.968 1.00 0.00 C ATOM 56 CG2 ILE A 4 6.981 -1.951 1.269 1.00 0.00 C ATOM 57 CD1 ILE A 4 8.098 -4.268 -0.507 1.00 0.00 C ATOM 0 H ILE A 4 5.385 -4.036 -1.727 1.00 0.00 H new ATOM 0 HA ILE A 4 5.866 -4.382 0.914 1.00 0.00 H new ATOM 0 HB ILE A 4 5.803 -1.679 -0.488 1.00 0.00 H new ATOM 0 HG12 ILE A 4 6.972 -3.166 -1.946 1.00 0.00 H new ATOM 0 HG13 ILE A 4 8.178 -2.219 -1.096 1.00 0.00 H new ATOM 0 HG21 ILE A 4 7.680 -1.154 1.018 1.00 0.00 H new ATOM 0 HG22 ILE A 4 6.204 -1.559 1.925 1.00 0.00 H new ATOM 0 HG23 ILE A 4 7.514 -2.754 1.778 1.00 0.00 H new ATOM 0 HD11 ILE A 4 8.849 -4.567 -1.239 1.00 0.00 H new ATOM 0 HD12 ILE A 4 8.578 -4.097 0.456 1.00 0.00 H new ATOM 0 HD13 ILE A 4 7.354 -5.058 -0.406 1.00 0.00 H new ATOM 69 N CYS A 5 4.437 -2.857 2.439 1.00 0.00 N ATOM 70 CA CYS A 5 3.421 -2.312 3.331 1.00 0.00 C ATOM 71 C CYS A 5 3.893 -1.004 3.959 1.00 0.00 C ATOM 72 O CYS A 5 5.078 -0.833 4.247 1.00 0.00 O ATOM 73 CB CYS A 5 3.079 -3.323 4.427 1.00 0.00 C ATOM 74 SG CYS A 5 1.597 -4.324 4.080 1.00 0.00 S ATOM 0 H CYS A 5 5.323 -3.076 2.894 1.00 0.00 H new ATOM 0 HA CYS A 5 2.527 -2.109 2.741 1.00 0.00 H new ATOM 0 HB2 CYS A 5 3.929 -3.990 4.569 1.00 0.00 H new ATOM 0 HB3 CYS A 5 2.932 -2.789 5.366 1.00 0.00 H new ATOM 79 N LYS A 6 2.958 -0.084 4.170 1.00 0.00 N ATOM 80 CA LYS A 6 3.276 1.208 4.765 1.00 0.00 C ATOM 81 C LYS A 6 2.052 1.809 5.449 1.00 0.00 C ATOM 82 O LYS A 6 0.955 1.808 4.890 1.00 0.00 O ATOM 83 CB LYS A 6 3.800 2.171 3.696 1.00 0.00 C ATOM 84 CG LYS A 6 5.298 2.070 3.469 1.00 0.00 C ATOM 85 CD LYS A 6 5.617 1.447 2.121 1.00 0.00 C ATOM 86 CE LYS A 6 7.096 1.570 1.786 1.00 0.00 C ATOM 87 NZ LYS A 6 7.434 2.921 1.258 1.00 0.00 N ATOM 0 H LYS A 6 1.973 -0.210 3.937 1.00 0.00 H new ATOM 0 HA LYS A 6 4.050 1.052 5.516 1.00 0.00 H new ATOM 0 HB2 LYS A 6 3.284 1.973 2.756 1.00 0.00 H new ATOM 0 HB3 LYS A 6 3.553 3.192 3.986 1.00 0.00 H new ATOM 0 HG2 LYS A 6 5.743 3.063 3.526 1.00 0.00 H new ATOM 0 HG3 LYS A 6 5.748 1.473 4.262 1.00 0.00 H new ATOM 0 HD2 LYS A 6 5.331 0.395 2.128 1.00 0.00 H new ATOM 0 HD3 LYS A 6 5.025 1.933 1.345 1.00 0.00 H new ATOM 0 HE2 LYS A 6 7.689 1.370 2.679 1.00 0.00 H new ATOM 0 HE3 LYS A 6 7.366 0.814 1.049 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 8.450 2.965 1.042 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 6.888 3.102 0.392 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 7.201 3.641 1.971 1.00 0.00 H new ATOM 101 N ARG A 7 2.247 2.321 6.659 1.00 0.00 N ATOM 102 CA ARG A 7 1.159 2.925 7.418 1.00 0.00 C ATOM 103 C ARG A 7 0.914 4.362 6.968 1.00 0.00 C ATOM 104 O ARG A 7 -0.082 4.655 6.308 1.00 0.00 O ATOM 105 CB ARG A 7 1.474 2.895 8.915 1.00 0.00 C ATOM 106 CG ARG A 7 0.550 3.766 9.750 1.00 0.00 C ATOM 107 CD ARG A 7 -0.900 3.328 9.617 1.00 0.00 C ATOM 108 NE ARG A 7 -1.710 3.764 10.752 1.00 0.00 N ATOM 109 CZ ARG A 7 -3.032 3.881 10.709 1.00 0.00 C ATOM 110 NH1 ARG A 7 -3.691 3.595 9.594 1.00 0.00 N ATOM 111 NH2 ARG A 7 -3.699 4.284 11.783 1.00 0.00 N ATOM 0 H ARG A 7 3.149 2.330 7.135 1.00 0.00 H new ATOM 0 HA ARG A 7 0.255 2.345 7.232 1.00 0.00 H new ATOM 0 HB2 ARG A 7 1.409 1.867 9.271 1.00 0.00 H new ATOM 0 HB3 ARG A 7 2.503 3.221 9.068 1.00 0.00 H new ATOM 0 HG2 ARG A 7 0.851 3.718 10.797 1.00 0.00 H new ATOM 0 HG3 ARG A 7 0.647 4.806 9.437 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -1.318 3.734 8.696 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -0.945 2.242 9.536 1.00 0.00 H new ATOM 0 HE ARG A 7 -1.234 3.991 11.625 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -3.182 3.284 8.766 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -4.707 3.686 9.564 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -3.196 4.504 12.643 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -4.714 4.374 11.749 1.00 0.00 H new ATOM 125 N ASN A 8 1.830 5.254 7.330 1.00 0.00 N ATOM 126 CA ASN A 8 1.713 6.661 6.965 1.00 0.00 C ATOM 127 C ASN A 8 2.499 6.960 5.692 1.00 0.00 C ATOM 128 O ASN A 8 2.887 8.100 5.443 1.00 0.00 O ATOM 129 CB ASN A 8 2.211 7.550 8.106 1.00 0.00 C ATOM 130 CG ASN A 8 1.098 7.954 9.053 1.00 0.00 C ATOM 131 OD1 ASN A 8 0.465 8.995 8.876 1.00 0.00 O ATOM 132 ND2 ASN A 8 0.853 7.130 10.065 1.00 0.00 N ATOM 0 H ASN A 8 2.661 5.028 7.876 1.00 0.00 H new ATOM 0 HA ASN A 8 0.660 6.876 6.780 1.00 0.00 H new ATOM 0 HB2 ASN A 8 2.984 7.022 8.663 1.00 0.00 H new ATOM 0 HB3 ASN A 8 2.673 8.445 7.690 1.00 0.00 H new ATOM 0 HD21 ASN A 8 0.115 7.349 10.734 1.00 0.00 H new ATOM 0 HD22 ASN A 8 1.403 6.278 10.173 1.00 0.00 H new ATOM 139 N GLY A 9 2.731 5.925 4.889 1.00 0.00 N ATOM 140 CA GLY A 9 3.469 6.097 3.652 1.00 0.00 C ATOM 141 C GLY A 9 4.966 5.951 3.845 1.00 0.00 C ATOM 142 O GLY A 9 5.754 6.414 3.019 1.00 0.00 O ATOM 0 H GLY A 9 2.421 4.971 5.074 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.126 5.363 2.923 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.253 7.082 3.238 1.00 0.00 H new ATOM 146 N LEU A 10 5.359 5.307 4.938 1.00 0.00 N ATOM 147 CA LEU A 10 6.772 5.103 5.238 1.00 0.00 C ATOM 148 C LEU A 10 7.045 3.648 5.606 1.00 0.00 C ATOM 149 O LEU A 10 6.173 2.931 6.097 1.00 0.00 O ATOM 150 CB LEU A 10 7.209 6.020 6.382 1.00 0.00 C ATOM 151 CG LEU A 10 6.919 7.510 6.196 1.00 0.00 C ATOM 152 CD1 LEU A 10 6.438 8.127 7.500 1.00 0.00 C ATOM 153 CD2 LEU A 10 8.155 8.234 5.684 1.00 0.00 C ATOM 0 H LEU A 10 4.720 4.917 5.631 1.00 0.00 H new ATOM 0 HA LEU A 10 7.347 5.348 4.345 1.00 0.00 H new ATOM 0 HB2 LEU A 10 6.718 5.686 7.296 1.00 0.00 H new ATOM 0 HB3 LEU A 10 8.281 5.895 6.532 1.00 0.00 H new ATOM 0 HG LEU A 10 6.127 7.617 5.454 1.00 0.00 H new ATOM 0 HD11 LEU A 10 6.237 9.187 7.348 1.00 0.00 H new ATOM 0 HD12 LEU A 10 5.525 7.627 7.824 1.00 0.00 H new ATOM 0 HD13 LEU A 10 7.207 8.009 8.264 1.00 0.00 H new ATOM 0 HD21 LEU A 10 7.930 9.293 5.558 1.00 0.00 H new ATOM 0 HD22 LEU A 10 8.967 8.119 6.401 1.00 0.00 H new ATOM 0 HD23 LEU A 10 8.454 7.810 4.726 1.00 0.00 H new ATOM 165 N PRO A 11 8.286 3.199 5.365 1.00 0.00 N ATOM 166 CA PRO A 11 8.704 1.827 5.666 1.00 0.00 C ATOM 167 C PRO A 11 8.794 1.564 7.166 1.00 0.00 C ATOM 168 O PRO A 11 9.887 1.486 7.728 1.00 0.00 O ATOM 169 CB PRO A 11 10.090 1.729 5.022 1.00 0.00 C ATOM 170 CG PRO A 11 10.590 3.131 4.984 1.00 0.00 C ATOM 171 CD PRO A 11 9.377 3.998 4.782 1.00 0.00 C ATOM 0 HA PRO A 11 7.991 1.092 5.291 1.00 0.00 H new ATOM 0 HB2 PRO A 11 10.752 1.088 5.604 1.00 0.00 H new ATOM 0 HB3 PRO A 11 10.032 1.302 4.021 1.00 0.00 H new ATOM 0 HG2 PRO A 11 11.103 3.388 5.911 1.00 0.00 H new ATOM 0 HG3 PRO A 11 11.307 3.268 4.174 1.00 0.00 H new ATOM 0 HD2 PRO A 11 9.483 4.960 5.283 1.00 0.00 H new ATOM 0 HD3 PRO A 11 9.203 4.206 3.726 1.00 0.00 H new ATOM 179 N VAL A 12 7.639 1.427 7.808 1.00 0.00 N ATOM 180 CA VAL A 12 7.587 1.170 9.243 1.00 0.00 C ATOM 181 C VAL A 12 6.958 -0.187 9.536 1.00 0.00 C ATOM 182 O VAL A 12 7.201 -0.783 10.586 1.00 0.00 O ATOM 183 CB VAL A 12 6.792 2.264 9.980 1.00 0.00 C ATOM 184 CG1 VAL A 12 7.372 3.638 9.684 1.00 0.00 C ATOM 185 CG2 VAL A 12 5.321 2.202 9.595 1.00 0.00 C ATOM 0 H VAL A 12 6.726 1.490 7.358 1.00 0.00 H new ATOM 0 HA VAL A 12 8.616 1.174 9.603 1.00 0.00 H new ATOM 0 HB VAL A 12 6.872 2.087 11.053 1.00 0.00 H new ATOM 0 HG11 VAL A 12 6.797 4.398 10.214 1.00 0.00 H new ATOM 0 HG12 VAL A 12 8.410 3.673 10.014 1.00 0.00 H new ATOM 0 HG13 VAL A 12 7.325 3.829 8.612 1.00 0.00 H new ATOM 0 HG21 VAL A 12 4.773 2.982 10.124 1.00 0.00 H new ATOM 0 HG22 VAL A 12 5.219 2.353 8.520 1.00 0.00 H new ATOM 0 HG23 VAL A 12 4.915 1.227 9.864 1.00 0.00 H new ATOM 195 N CYS A 13 6.146 -0.671 8.602 1.00 0.00 N ATOM 196 CA CYS A 13 5.481 -1.958 8.759 1.00 0.00 C ATOM 197 C CYS A 13 6.465 -3.107 8.562 1.00 0.00 C ATOM 198 O CYS A 13 6.350 -4.154 9.198 1.00 0.00 O ATOM 199 CB CYS A 13 4.327 -2.084 7.762 1.00 0.00 C ATOM 200 SG CYS A 13 3.283 -0.596 7.641 1.00 0.00 S ATOM 0 H CYS A 13 5.933 -0.190 7.728 1.00 0.00 H new ATOM 0 HA CYS A 13 5.085 -2.012 9.773 1.00 0.00 H new ATOM 0 HB2 CYS A 13 4.735 -2.309 6.777 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.703 -2.930 8.050 1.00 0.00 H new ATOM 205 N GLY A 14 7.434 -2.904 7.674 1.00 0.00 N ATOM 206 CA GLY A 14 8.425 -3.931 7.409 1.00 0.00 C ATOM 207 C GLY A 14 7.797 -5.268 7.068 1.00 0.00 C ATOM 208 O GLY A 14 8.182 -6.299 7.619 1.00 0.00 O ATOM 0 H GLY A 14 7.550 -2.047 7.134 1.00 0.00 H new ATOM 0 HA2 GLY A 14 9.063 -3.612 6.585 1.00 0.00 H new ATOM 0 HA3 GLY A 14 9.067 -4.047 8.283 1.00 0.00 H new ATOM 212 N GLU A 15 6.826 -5.250 6.160 1.00 0.00 N ATOM 213 CA GLU A 15 6.143 -6.471 5.750 1.00 0.00 C ATOM 214 C GLU A 15 5.693 -6.380 4.294 1.00 0.00 C ATOM 215 O GLU A 15 5.617 -5.292 3.722 1.00 0.00 O ATOM 216 CB GLU A 15 4.935 -6.734 6.652 1.00 0.00 C ATOM 217 CG GLU A 15 4.220 -5.469 7.095 1.00 0.00 C ATOM 218 CD GLU A 15 2.725 -5.670 7.256 1.00 0.00 C ATOM 219 OE1 GLU A 15 2.275 -6.833 7.200 1.00 0.00 O ATOM 220 OE2 GLU A 15 2.007 -4.665 7.437 1.00 0.00 O ATOM 0 H GLU A 15 6.495 -4.404 5.695 1.00 0.00 H new ATOM 0 HA GLU A 15 6.846 -7.299 5.845 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.229 -7.374 6.122 1.00 0.00 H new ATOM 0 HB3 GLU A 15 5.264 -7.284 7.534 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.641 -5.130 8.042 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.400 -4.680 6.365 1.00 0.00 H new ATOM 227 N THR A 16 5.397 -7.532 3.699 1.00 0.00 N ATOM 228 CA THR A 16 4.958 -7.584 2.311 1.00 0.00 C ATOM 229 C THR A 16 3.654 -8.363 2.176 1.00 0.00 C ATOM 230 O THR A 16 3.621 -9.577 2.380 1.00 0.00 O ATOM 231 CB THR A 16 6.025 -8.230 1.407 1.00 0.00 C ATOM 232 OG1 THR A 16 6.454 -9.474 1.970 1.00 0.00 O ATOM 233 CG2 THR A 16 7.220 -7.305 1.236 1.00 0.00 C ATOM 0 H THR A 16 5.454 -8.441 4.158 1.00 0.00 H new ATOM 0 HA THR A 16 4.798 -6.554 1.992 1.00 0.00 H new ATOM 0 HB THR A 16 5.582 -8.409 0.427 1.00 0.00 H new ATOM 0 HG1 THR A 16 5.679 -9.956 2.327 1.00 0.00 H new ATOM 0 HG21 THR A 16 7.960 -7.782 0.594 1.00 0.00 H new ATOM 0 HG22 THR A 16 6.894 -6.370 0.781 1.00 0.00 H new ATOM 0 HG23 THR A 16 7.663 -7.099 2.210 1.00 0.00 H new ATOM 241 N CYS A 17 2.582 -7.658 1.830 1.00 0.00 N ATOM 242 CA CYS A 17 1.275 -8.283 1.667 1.00 0.00 C ATOM 243 C CYS A 17 1.120 -8.860 0.263 1.00 0.00 C ATOM 244 O CYS A 17 1.502 -8.233 -0.725 1.00 0.00 O ATOM 245 CB CYS A 17 0.164 -7.268 1.939 1.00 0.00 C ATOM 246 SG CYS A 17 0.229 -5.791 0.875 1.00 0.00 S ATOM 0 H CYS A 17 2.593 -6.653 1.657 1.00 0.00 H new ATOM 0 HA CYS A 17 1.197 -9.098 2.386 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.801 -7.757 1.805 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.220 -6.954 2.981 1.00 0.00 H new ATOM 251 N THR A 18 0.555 -10.061 0.181 1.00 0.00 N ATOM 252 CA THR A 18 0.349 -10.724 -1.100 1.00 0.00 C ATOM 253 C THR A 18 -1.127 -11.024 -1.333 1.00 0.00 C ATOM 254 O THR A 18 -1.476 -11.899 -2.127 1.00 0.00 O ATOM 255 CB THR A 18 1.149 -12.037 -1.188 1.00 0.00 C ATOM 256 OG1 THR A 18 1.160 -12.690 0.086 1.00 0.00 O ATOM 257 CG2 THR A 18 2.577 -11.772 -1.640 1.00 0.00 C ATOM 0 H THR A 18 0.232 -10.594 0.988 1.00 0.00 H new ATOM 0 HA THR A 18 0.703 -10.039 -1.871 1.00 0.00 H new ATOM 0 HB THR A 18 0.666 -12.682 -1.922 1.00 0.00 H new ATOM 0 HG1 THR A 18 1.669 -13.525 0.021 1.00 0.00 H new ATOM 0 HG21 THR A 18 3.122 -12.714 -1.695 1.00 0.00 H new ATOM 0 HG22 THR A 18 2.566 -11.302 -2.623 1.00 0.00 H new ATOM 0 HG23 THR A 18 3.068 -11.110 -0.927 1.00 0.00 H new ATOM 265 N LEU A 19 -1.992 -10.294 -0.637 1.00 0.00 N ATOM 266 CA LEU A 19 -3.432 -10.482 -0.768 1.00 0.00 C ATOM 267 C LEU A 19 -4.158 -9.141 -0.774 1.00 0.00 C ATOM 268 O LEU A 19 -5.367 -9.076 -0.550 1.00 0.00 O ATOM 269 CB LEU A 19 -3.959 -11.355 0.372 1.00 0.00 C ATOM 270 CG LEU A 19 -3.022 -11.535 1.567 1.00 0.00 C ATOM 271 CD1 LEU A 19 -2.813 -10.210 2.285 1.00 0.00 C ATOM 272 CD2 LEU A 19 -3.574 -12.581 2.525 1.00 0.00 C ATOM 0 H LEU A 19 -1.721 -9.566 0.024 1.00 0.00 H new ATOM 0 HA LEU A 19 -3.623 -10.982 -1.718 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -4.894 -10.924 0.730 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -4.195 -12.340 -0.031 1.00 0.00 H new ATOM 0 HG LEU A 19 -2.057 -11.882 1.199 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -2.144 -10.357 3.133 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.373 -9.488 1.596 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -3.772 -9.834 2.641 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -2.894 -12.696 3.369 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -4.552 -12.263 2.887 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -3.672 -13.534 2.006 1.00 0.00 H new ATOM 284 N GLY A 20 -3.413 -8.071 -1.033 1.00 0.00 N ATOM 285 CA GLY A 20 -4.003 -6.745 -1.065 1.00 0.00 C ATOM 286 C GLY A 20 -4.460 -6.281 0.304 1.00 0.00 C ATOM 287 O GLY A 20 -5.525 -5.677 0.439 1.00 0.00 O ATOM 0 H GLY A 20 -2.411 -8.098 -1.221 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -3.276 -6.036 -1.461 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -4.853 -6.745 -1.748 1.00 0.00 H new ATOM 291 N THR A 21 -3.655 -6.565 1.323 1.00 0.00 N ATOM 292 CA THR A 21 -3.984 -6.175 2.688 1.00 0.00 C ATOM 293 C THR A 21 -2.883 -6.587 3.658 1.00 0.00 C ATOM 294 O THR A 21 -2.578 -7.772 3.800 1.00 0.00 O ATOM 295 CB THR A 21 -5.316 -6.799 3.145 1.00 0.00 C ATOM 296 OG1 THR A 21 -5.566 -6.472 4.516 1.00 0.00 O ATOM 297 CG2 THR A 21 -5.291 -8.311 2.976 1.00 0.00 C ATOM 0 H THR A 21 -2.770 -7.064 1.228 1.00 0.00 H new ATOM 0 HA THR A 21 -4.080 -5.089 2.692 1.00 0.00 H new ATOM 0 HB THR A 21 -6.114 -6.392 2.524 1.00 0.00 H new ATOM 0 HG1 THR A 21 -6.415 -6.871 4.798 1.00 0.00 H new ATOM 0 HG21 THR A 21 -6.242 -8.730 3.305 1.00 0.00 H new ATOM 0 HG22 THR A 21 -5.130 -8.557 1.926 1.00 0.00 H new ATOM 0 HG23 THR A 21 -4.483 -8.731 3.575 1.00 0.00 H new ATOM 305 N CYS A 22 -2.289 -5.603 4.325 1.00 0.00 N ATOM 306 CA CYS A 22 -1.221 -5.864 5.283 1.00 0.00 C ATOM 307 C CYS A 22 -1.647 -6.920 6.299 1.00 0.00 C ATOM 308 O CYS A 22 -2.819 -7.288 6.372 1.00 0.00 O ATOM 309 CB CYS A 22 -0.831 -4.573 6.006 1.00 0.00 C ATOM 310 SG CYS A 22 0.071 -3.381 4.965 1.00 0.00 S ATOM 0 H CYS A 22 -2.529 -4.617 4.220 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.358 -6.241 4.734 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.734 -4.096 6.387 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.215 -4.825 6.869 1.00 0.00 H new ATOM 315 N SER A 23 -0.686 -7.403 7.080 1.00 0.00 N ATOM 316 CA SER A 23 -0.961 -8.419 8.089 1.00 0.00 C ATOM 317 C SER A 23 -0.632 -7.901 9.486 1.00 0.00 C ATOM 318 O SER A 23 -0.314 -8.674 10.390 1.00 0.00 O ATOM 319 CB SER A 23 -0.153 -9.686 7.800 1.00 0.00 C ATOM 320 OG SER A 23 -0.874 -10.847 8.175 1.00 0.00 O ATOM 0 H SER A 23 0.289 -7.107 7.033 1.00 0.00 H new ATOM 0 HA SER A 23 -2.024 -8.657 8.049 1.00 0.00 H new ATOM 0 HB2 SER A 23 0.090 -9.732 6.738 1.00 0.00 H new ATOM 0 HB3 SER A 23 0.792 -9.650 8.342 1.00 0.00 H new ATOM 0 HG SER A 23 -0.337 -11.643 7.979 1.00 0.00 H new ATOM 326 N THR A 24 -0.709 -6.584 9.655 1.00 0.00 N ATOM 327 CA THR A 24 -0.419 -5.960 10.939 1.00 0.00 C ATOM 328 C THR A 24 -1.624 -5.183 11.458 1.00 0.00 C ATOM 329 O THR A 24 -1.565 -4.566 12.521 1.00 0.00 O ATOM 330 CB THR A 24 0.788 -5.008 10.842 1.00 0.00 C ATOM 331 OG1 THR A 24 1.199 -4.603 12.152 1.00 0.00 O ATOM 332 CG2 THR A 24 0.444 -3.782 10.010 1.00 0.00 C ATOM 0 H THR A 24 -0.970 -5.929 8.918 1.00 0.00 H new ATOM 0 HA THR A 24 -0.182 -6.765 11.634 1.00 0.00 H new ATOM 0 HB THR A 24 1.605 -5.540 10.355 1.00 0.00 H new ATOM 0 HG1 THR A 24 0.411 -4.501 12.725 1.00 0.00 H new ATOM 0 HG21 THR A 24 1.311 -3.124 9.955 1.00 0.00 H new ATOM 0 HG22 THR A 24 0.160 -4.093 9.004 1.00 0.00 H new ATOM 0 HG23 THR A 24 -0.387 -3.249 10.473 1.00 0.00 H new ATOM 340 N GLN A 25 -2.716 -5.219 10.701 1.00 0.00 N ATOM 341 CA GLN A 25 -3.935 -4.517 11.085 1.00 0.00 C ATOM 342 C GLN A 25 -3.642 -3.057 11.415 1.00 0.00 C ATOM 343 O GLN A 25 -3.379 -2.711 12.565 1.00 0.00 O ATOM 344 CB GLN A 25 -4.585 -5.203 12.288 1.00 0.00 C ATOM 345 CG GLN A 25 -4.624 -6.719 12.177 1.00 0.00 C ATOM 346 CD GLN A 25 -5.657 -7.345 13.093 1.00 0.00 C ATOM 347 OE1 GLN A 25 -5.736 -7.015 14.276 1.00 0.00 O ATOM 348 NE2 GLN A 25 -6.457 -8.254 12.549 1.00 0.00 N ATOM 0 H GLN A 25 -2.781 -5.727 9.819 1.00 0.00 H new ATOM 0 HA GLN A 25 -4.624 -4.548 10.241 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -4.040 -4.927 13.191 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -5.602 -4.829 12.403 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -4.841 -6.998 11.146 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -3.640 -7.122 12.416 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -6.357 -8.497 11.564 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -7.172 -8.709 13.116 1.00 0.00 H new ATOM 357 N GLY A 26 -3.688 -2.205 10.395 1.00 0.00 N ATOM 358 CA GLY A 26 -3.425 -0.792 10.597 1.00 0.00 C ATOM 359 C GLY A 26 -2.634 -0.181 9.457 1.00 0.00 C ATOM 360 O GLY A 26 -2.835 0.981 9.105 1.00 0.00 O ATOM 0 H GLY A 26 -3.903 -2.468 9.433 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -4.371 -0.261 10.704 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -2.876 -0.657 11.529 1.00 0.00 H new ATOM 364 N CYS A 27 -1.729 -0.965 8.881 1.00 0.00 N ATOM 365 CA CYS A 27 -0.902 -0.495 7.776 1.00 0.00 C ATOM 366 C CYS A 27 -1.677 -0.533 6.462 1.00 0.00 C ATOM 367 O CYS A 27 -2.760 -1.114 6.383 1.00 0.00 O ATOM 368 CB CYS A 27 0.363 -1.347 7.659 1.00 0.00 C ATOM 369 SG CYS A 27 1.691 -0.867 8.810 1.00 0.00 S ATOM 0 H CYS A 27 -1.550 -1.929 9.161 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.619 0.537 7.981 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.103 -2.391 7.836 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.740 -1.281 6.638 1.00 0.00 H new ATOM 374 N THR A 28 -1.114 0.089 5.431 1.00 0.00 N ATOM 375 CA THR A 28 -1.751 0.127 4.120 1.00 0.00 C ATOM 376 C THR A 28 -0.756 -0.207 3.015 1.00 0.00 C ATOM 377 O THR A 28 0.206 0.527 2.789 1.00 0.00 O ATOM 378 CB THR A 28 -2.370 1.509 3.837 1.00 0.00 C ATOM 379 OG1 THR A 28 -2.287 2.332 5.006 1.00 0.00 O ATOM 380 CG2 THR A 28 -3.823 1.373 3.408 1.00 0.00 C ATOM 0 H THR A 28 -0.218 0.574 5.478 1.00 0.00 H new ATOM 0 HA THR A 28 -2.542 -0.623 4.131 1.00 0.00 H new ATOM 0 HB THR A 28 -1.810 1.974 3.026 1.00 0.00 H new ATOM 0 HG1 THR A 28 -2.681 3.209 4.817 1.00 0.00 H new ATOM 0 HG21 THR A 28 -4.239 2.362 3.214 1.00 0.00 H new ATOM 0 HG22 THR A 28 -3.880 0.771 2.501 1.00 0.00 H new ATOM 0 HG23 THR A 28 -4.393 0.889 4.201 1.00 0.00 H new ATOM 388 N CYS A 29 -0.994 -1.320 2.329 1.00 0.00 N ATOM 389 CA CYS A 29 -0.119 -1.753 1.246 1.00 0.00 C ATOM 390 C CYS A 29 0.120 -0.619 0.253 1.00 0.00 C ATOM 391 O CYS A 29 -0.707 -0.362 -0.622 1.00 0.00 O ATOM 392 CB CYS A 29 -0.724 -2.958 0.524 1.00 0.00 C ATOM 393 SG CYS A 29 -1.005 -4.404 1.596 1.00 0.00 S ATOM 0 H CYS A 29 -1.786 -1.939 2.504 1.00 0.00 H new ATOM 0 HA CYS A 29 0.839 -2.041 1.680 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -1.673 -2.661 0.077 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -0.063 -3.248 -0.293 1.00 0.00 H new TER 398 CYS A 29