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+ -179:sc= 0 (180deg=-0.00298) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ -162:sc= -0.0263 (180deg=-0.261) USER MOD Single : A 8 ASN : amide:sc= -1.79 K(o=-1.8,f=-0.26) USER MOD Single : A 16 THR OG1 : rot 35:sc= 0.995 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= -0.0182 USER MOD Single : A 25 GLN : amide:sc= -0.136 K(o=-0.14,f=-1) USER MOD Single : A 28 THR OG1 : rot -47:sc= 1.23 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 1.030 -0.013 -0.038 1.00 0.00 N ATOM 2 CA SER A 1 1.894 0.048 -1.211 1.00 0.00 C ATOM 3 C SER A 1 2.310 -1.352 -1.653 1.00 0.00 C ATOM 4 O SER A 1 3.499 -1.652 -1.763 1.00 0.00 O ATOM 5 CB SER A 1 3.136 0.890 -0.912 1.00 0.00 C ATOM 6 OG SER A 1 3.755 1.328 -2.110 1.00 0.00 O ATOM 0 H1 SER A 1 0.746 0.950 0.234 1.00 0.00 H new ATOM 0 H3 SER A 1 1.544 -0.458 0.749 1.00 0.00 H new ATOM 0 HA SER A 1 1.333 0.514 -2.021 1.00 0.00 H new ATOM 0 HB2 SER A 1 2.858 1.752 -0.306 1.00 0.00 H new ATOM 0 HB3 SER A 1 3.844 0.304 -0.326 1.00 0.00 H new ATOM 0 HG SER A 1 4.545 1.865 -1.892 1.00 0.00 H new ATOM 12 N TRP A 2 1.322 -2.204 -1.903 1.00 0.00 N ATOM 13 CA TRP A 2 1.585 -3.573 -2.333 1.00 0.00 C ATOM 14 C TRP A 2 2.649 -3.606 -3.424 1.00 0.00 C ATOM 15 O TRP A 2 2.656 -2.788 -4.344 1.00 0.00 O ATOM 16 CB TRP A 2 0.298 -4.226 -2.839 1.00 0.00 C ATOM 17 CG TRP A 2 0.497 -5.627 -3.333 1.00 0.00 C ATOM 18 CD1 TRP A 2 0.198 -6.781 -2.667 1.00 0.00 C ATOM 19 CD2 TRP A 2 1.040 -6.020 -4.598 1.00 0.00 C ATOM 20 NE1 TRP A 2 0.523 -7.868 -3.442 1.00 0.00 N ATOM 21 CE2 TRP A 2 1.041 -7.429 -4.631 1.00 0.00 C ATOM 22 CE3 TRP A 2 1.525 -5.321 -5.706 1.00 0.00 C ATOM 23 CZ2 TRP A 2 1.508 -8.147 -5.729 1.00 0.00 C ATOM 24 CZ3 TRP A 2 1.988 -6.035 -6.795 1.00 0.00 C ATOM 25 CH2 TRP A 2 1.977 -7.436 -6.800 1.00 0.00 C ATOM 0 H TRP A 2 0.333 -1.972 -1.816 1.00 0.00 H new ATOM 0 HA TRP A 2 1.955 -4.133 -1.474 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -0.438 -4.233 -2.035 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -0.116 -3.620 -3.645 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -0.231 -6.832 -1.677 1.00 0.00 H new ATOM 0 HE1 TRP A 2 0.398 -8.844 -3.175 1.00 0.00 H new ATOM 0 HE3 TRP A 2 1.538 -4.241 -5.712 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 1.500 -9.227 -5.735 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 2.365 -5.504 -7.657 1.00 0.00 H new ATOM 0 HH2 TRP A 2 2.346 -7.965 -7.666 1.00 0.00 H new ATOM 36 N PRO A 3 3.572 -4.574 -3.322 1.00 0.00 N ATOM 37 CA PRO A 3 3.575 -5.554 -2.232 1.00 0.00 C ATOM 38 C PRO A 3 3.943 -4.927 -0.891 1.00 0.00 C ATOM 39 O PRO A 3 3.312 -5.207 0.129 1.00 0.00 O ATOM 40 CB PRO A 3 4.644 -6.561 -2.662 1.00 0.00 C ATOM 41 CG PRO A 3 5.553 -5.790 -3.556 1.00 0.00 C ATOM 42 CD PRO A 3 4.684 -4.787 -4.264 1.00 0.00 C ATOM 0 HA PRO A 3 2.591 -5.997 -2.079 1.00 0.00 H new ATOM 0 HB2 PRO A 3 5.180 -6.961 -1.801 1.00 0.00 H new ATOM 0 HB3 PRO A 3 4.202 -7.410 -3.184 1.00 0.00 H new ATOM 0 HG2 PRO A 3 6.335 -5.293 -2.982 1.00 0.00 H new ATOM 0 HG3 PRO A 3 6.050 -6.448 -4.269 1.00 0.00 H new ATOM 0 HD2 PRO A 3 5.222 -3.861 -4.466 1.00 0.00 H new ATOM 0 HD3 PRO A 3 4.331 -5.167 -5.223 1.00 0.00 H new ATOM 50 N ILE A 4 4.965 -4.079 -0.900 1.00 0.00 N ATOM 51 CA ILE A 4 5.415 -3.412 0.316 1.00 0.00 C ATOM 52 C ILE A 4 4.233 -2.889 1.125 1.00 0.00 C ATOM 53 O ILE A 4 3.151 -2.654 0.584 1.00 0.00 O ATOM 54 CB ILE A 4 6.363 -2.241 -0.002 1.00 0.00 C ATOM 55 CG1 ILE A 4 7.464 -2.695 -0.962 1.00 0.00 C ATOM 56 CG2 ILE A 4 6.966 -1.685 1.279 1.00 0.00 C ATOM 57 CD1 ILE A 4 8.182 -3.947 -0.510 1.00 0.00 C ATOM 0 H ILE A 4 5.498 -3.837 -1.736 1.00 0.00 H new ATOM 0 HA ILE A 4 5.954 -4.156 0.903 1.00 0.00 H new ATOM 0 HB ILE A 4 5.790 -1.449 -0.484 1.00 0.00 H new ATOM 0 HG12 ILE A 4 7.028 -2.871 -1.945 1.00 0.00 H new ATOM 0 HG13 ILE A 4 8.190 -1.890 -1.075 1.00 0.00 H new ATOM 0 HG21 ILE A 4 7.634 -0.858 1.038 1.00 0.00 H new ATOM 0 HG22 ILE A 4 6.169 -1.329 1.932 1.00 0.00 H new ATOM 0 HG23 ILE A 4 7.528 -2.469 1.787 1.00 0.00 H new ATOM 0 HD11 ILE A 4 8.949 -4.210 -1.239 1.00 0.00 H new ATOM 0 HD12 ILE A 4 8.648 -3.769 0.459 1.00 0.00 H new ATOM 0 HD13 ILE A 4 7.467 -4.765 -0.424 1.00 0.00 H new ATOM 69 N CYS A 5 4.446 -2.707 2.424 1.00 0.00 N ATOM 70 CA CYS A 5 3.400 -2.210 3.309 1.00 0.00 C ATOM 71 C CYS A 5 3.855 -0.947 4.034 1.00 0.00 C ATOM 72 O CYS A 5 4.997 -0.853 4.485 1.00 0.00 O ATOM 73 CB CYS A 5 3.012 -3.284 4.327 1.00 0.00 C ATOM 74 SG CYS A 5 1.484 -4.185 3.911 1.00 0.00 S ATOM 0 H CYS A 5 5.335 -2.897 2.887 1.00 0.00 H new ATOM 0 HA CYS A 5 2.530 -1.964 2.700 1.00 0.00 H new ATOM 0 HB2 CYS A 5 3.830 -3.999 4.415 1.00 0.00 H new ATOM 0 HB3 CYS A 5 2.891 -2.817 5.304 1.00 0.00 H new ATOM 79 N LYS A 6 2.954 0.024 4.142 1.00 0.00 N ATOM 80 CA LYS A 6 3.260 1.282 4.813 1.00 0.00 C ATOM 81 C LYS A 6 2.033 1.824 5.539 1.00 0.00 C ATOM 82 O LYS A 6 0.931 1.837 4.991 1.00 0.00 O ATOM 83 CB LYS A 6 3.765 2.313 3.801 1.00 0.00 C ATOM 84 CG LYS A 6 5.148 2.005 3.256 1.00 0.00 C ATOM 85 CD LYS A 6 5.075 1.341 1.891 1.00 0.00 C ATOM 86 CE LYS A 6 6.394 1.457 1.143 1.00 0.00 C ATOM 87 NZ LYS A 6 6.664 2.856 0.709 1.00 0.00 N ATOM 0 H LYS A 6 2.005 -0.036 3.773 1.00 0.00 H new ATOM 0 HA LYS A 6 4.041 1.092 5.549 1.00 0.00 H new ATOM 0 HB2 LYS A 6 3.061 2.369 2.971 1.00 0.00 H new ATOM 0 HB3 LYS A 6 3.780 3.295 4.273 1.00 0.00 H new ATOM 0 HG2 LYS A 6 5.725 2.927 3.183 1.00 0.00 H new ATOM 0 HG3 LYS A 6 5.677 1.353 3.951 1.00 0.00 H new ATOM 0 HD2 LYS A 6 4.815 0.289 2.010 1.00 0.00 H new ATOM 0 HD3 LYS A 6 4.281 1.801 1.303 1.00 0.00 H new ATOM 0 HE2 LYS A 6 7.206 1.112 1.783 1.00 0.00 H new ATOM 0 HE3 LYS A 6 6.376 0.803 0.271 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 7.387 2.854 -0.039 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 5.788 3.281 0.343 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 7.006 3.411 1.519 1.00 0.00 H new ATOM 101 N ARG A 7 2.232 2.271 6.775 1.00 0.00 N ATOM 102 CA ARG A 7 1.142 2.815 7.575 1.00 0.00 C ATOM 103 C ARG A 7 0.901 4.284 7.240 1.00 0.00 C ATOM 104 O ARG A 7 -0.209 4.675 6.882 1.00 0.00 O ATOM 105 CB ARG A 7 1.451 2.665 9.066 1.00 0.00 C ATOM 106 CG ARG A 7 0.409 3.301 9.971 1.00 0.00 C ATOM 107 CD ARG A 7 -0.332 2.253 10.788 1.00 0.00 C ATOM 108 NE ARG A 7 0.548 1.574 11.734 1.00 0.00 N ATOM 109 CZ ARG A 7 0.112 0.927 12.809 1.00 0.00 C ATOM 110 NH1 ARG A 7 -1.186 0.871 13.073 1.00 0.00 N ATOM 111 NH2 ARG A 7 0.976 0.333 13.623 1.00 0.00 N ATOM 0 H ARG A 7 3.138 2.267 7.244 1.00 0.00 H new ATOM 0 HA ARG A 7 0.238 2.254 7.340 1.00 0.00 H new ATOM 0 HB2 ARG A 7 1.531 1.605 9.307 1.00 0.00 H new ATOM 0 HB3 ARG A 7 2.423 3.113 9.274 1.00 0.00 H new ATOM 0 HG2 ARG A 7 0.892 4.012 10.641 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -0.303 3.865 9.368 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -1.150 2.728 11.330 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -0.778 1.519 10.117 1.00 0.00 H new ATOM 0 HE ARG A 7 1.553 1.598 11.560 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -1.853 1.326 12.450 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -1.517 0.373 13.899 1.00 0.00 H new ATOM 0 HH21 ARG A 7 1.975 0.373 13.423 1.00 0.00 H new ATOM 0 HH22 ARG A 7 0.640 -0.164 14.448 1.00 0.00 H new ATOM 125 N ASN A 8 1.949 5.092 7.359 1.00 0.00 N ATOM 126 CA ASN A 8 1.852 6.518 7.069 1.00 0.00 C ATOM 127 C ASN A 8 2.569 6.859 5.767 1.00 0.00 C ATOM 128 O ASN A 8 2.940 8.009 5.533 1.00 0.00 O ATOM 129 CB ASN A 8 2.443 7.335 8.220 1.00 0.00 C ATOM 130 CG ASN A 8 2.181 6.702 9.573 1.00 0.00 C ATOM 131 OD1 ASN A 8 3.081 6.598 10.406 1.00 0.00 O ATOM 132 ND2 ASN A 8 0.944 6.275 9.796 1.00 0.00 N ATOM 0 H ASN A 8 2.875 4.784 7.654 1.00 0.00 H new ATOM 0 HA ASN A 8 0.797 6.770 6.958 1.00 0.00 H new ATOM 0 HB2 ASN A 8 3.518 7.440 8.073 1.00 0.00 H new ATOM 0 HB3 ASN A 8 2.020 8.339 8.204 1.00 0.00 H new ATOM 0 HD21 ASN A 8 0.708 5.840 10.688 1.00 0.00 H new ATOM 0 HD22 ASN A 8 0.230 6.382 9.076 1.00 0.00 H new ATOM 139 N GLY A 9 2.761 5.851 4.921 1.00 0.00 N ATOM 140 CA GLY A 9 3.433 6.065 3.653 1.00 0.00 C ATOM 141 C GLY A 9 4.931 5.854 3.748 1.00 0.00 C ATOM 142 O GLY A 9 5.691 6.362 2.922 1.00 0.00 O ATOM 0 H GLY A 9 2.463 4.890 5.091 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.020 5.386 2.907 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.233 7.079 3.306 1.00 0.00 H new ATOM 146 N LEU A 10 5.358 5.104 4.757 1.00 0.00 N ATOM 147 CA LEU A 10 6.777 4.828 4.959 1.00 0.00 C ATOM 148 C LEU A 10 7.000 3.365 5.325 1.00 0.00 C ATOM 149 O LEU A 10 6.133 2.702 5.895 1.00 0.00 O ATOM 150 CB LEU A 10 7.342 5.733 6.055 1.00 0.00 C ATOM 151 CG LEU A 10 7.107 7.233 5.876 1.00 0.00 C ATOM 152 CD1 LEU A 10 6.695 7.870 7.194 1.00 0.00 C ATOM 153 CD2 LEU A 10 8.354 7.905 5.322 1.00 0.00 C ATOM 0 H LEU A 10 4.743 4.676 5.449 1.00 0.00 H new ATOM 0 HA LEU A 10 7.299 5.032 4.024 1.00 0.00 H new ATOM 0 HB2 LEU A 10 6.909 5.429 7.008 1.00 0.00 H new ATOM 0 HB3 LEU A 10 8.416 5.560 6.123 1.00 0.00 H new ATOM 0 HG LEU A 10 6.296 7.372 5.161 1.00 0.00 H new ATOM 0 HD11 LEU A 10 6.532 8.938 7.047 1.00 0.00 H new ATOM 0 HD12 LEU A 10 5.774 7.408 7.549 1.00 0.00 H new ATOM 0 HD13 LEU A 10 7.483 7.722 7.932 1.00 0.00 H new ATOM 0 HD21 LEU A 10 8.169 8.972 5.201 1.00 0.00 H new ATOM 0 HD22 LEU A 10 9.184 7.757 6.012 1.00 0.00 H new ATOM 0 HD23 LEU A 10 8.604 7.468 4.355 1.00 0.00 H new ATOM 165 N PRO A 11 8.192 2.847 4.994 1.00 0.00 N ATOM 166 CA PRO A 11 8.559 1.457 5.281 1.00 0.00 C ATOM 167 C PRO A 11 8.754 1.205 6.772 1.00 0.00 C ATOM 168 O PRO A 11 9.883 1.083 7.248 1.00 0.00 O ATOM 169 CB PRO A 11 9.881 1.276 4.530 1.00 0.00 C ATOM 170 CG PRO A 11 10.450 2.649 4.431 1.00 0.00 C ATOM 171 CD PRO A 11 9.274 3.578 4.313 1.00 0.00 C ATOM 0 HA PRO A 11 7.780 0.759 4.974 1.00 0.00 H new ATOM 0 HB2 PRO A 11 10.553 0.606 5.067 1.00 0.00 H new ATOM 0 HB3 PRO A 11 9.720 0.842 3.543 1.00 0.00 H new ATOM 0 HG2 PRO A 11 11.049 2.887 5.310 1.00 0.00 H new ATOM 0 HG3 PRO A 11 11.106 2.738 3.565 1.00 0.00 H new ATOM 0 HD2 PRO A 11 9.471 4.539 4.789 1.00 0.00 H new ATOM 0 HD3 PRO A 11 9.027 3.783 3.271 1.00 0.00 H new ATOM 179 N VAL A 12 7.648 1.129 7.505 1.00 0.00 N ATOM 180 CA VAL A 12 7.698 0.890 8.942 1.00 0.00 C ATOM 181 C VAL A 12 7.051 -0.443 9.301 1.00 0.00 C ATOM 182 O VAL A 12 7.362 -1.040 10.332 1.00 0.00 O ATOM 183 CB VAL A 12 6.995 2.016 9.723 1.00 0.00 C ATOM 184 CG1 VAL A 12 7.590 3.369 9.362 1.00 0.00 C ATOM 185 CG2 VAL A 12 5.498 1.995 9.456 1.00 0.00 C ATOM 0 H VAL A 12 6.706 1.230 7.127 1.00 0.00 H new ATOM 0 HA VAL A 12 8.751 0.866 9.222 1.00 0.00 H new ATOM 0 HB VAL A 12 7.153 1.849 10.788 1.00 0.00 H new ATOM 0 HG11 VAL A 12 7.081 4.152 9.924 1.00 0.00 H new ATOM 0 HG12 VAL A 12 8.652 3.377 9.609 1.00 0.00 H new ATOM 0 HG13 VAL A 12 7.465 3.548 8.294 1.00 0.00 H new ATOM 0 HG21 VAL A 12 5.017 2.797 10.016 1.00 0.00 H new ATOM 0 HG22 VAL A 12 5.316 2.137 8.391 1.00 0.00 H new ATOM 0 HG23 VAL A 12 5.086 1.036 9.770 1.00 0.00 H new ATOM 195 N CYS A 13 6.148 -0.906 8.443 1.00 0.00 N ATOM 196 CA CYS A 13 5.455 -2.169 8.667 1.00 0.00 C ATOM 197 C CYS A 13 6.382 -3.352 8.402 1.00 0.00 C ATOM 198 O CYS A 13 6.292 -4.385 9.064 1.00 0.00 O ATOM 199 CB CYS A 13 4.220 -2.263 7.770 1.00 0.00 C ATOM 200 SG CYS A 13 3.216 -0.744 7.724 1.00 0.00 S ATOM 0 H CYS A 13 5.879 -0.425 7.585 1.00 0.00 H new ATOM 0 HA CYS A 13 5.141 -2.203 9.710 1.00 0.00 H new ATOM 0 HB2 CYS A 13 4.538 -2.506 6.756 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.596 -3.088 8.114 1.00 0.00 H new ATOM 205 N GLY A 14 7.273 -3.192 7.429 1.00 0.00 N ATOM 206 CA GLY A 14 8.203 -4.254 7.093 1.00 0.00 C ATOM 207 C GLY A 14 7.507 -5.577 6.843 1.00 0.00 C ATOM 208 O GLY A 14 8.074 -6.640 7.093 1.00 0.00 O ATOM 0 H GLY A 14 7.368 -2.346 6.867 1.00 0.00 H new ATOM 0 HA2 GLY A 14 8.768 -3.971 6.205 1.00 0.00 H new ATOM 0 HA3 GLY A 14 8.922 -4.373 7.903 1.00 0.00 H new ATOM 212 N GLU A 15 6.274 -5.512 6.351 1.00 0.00 N ATOM 213 CA GLU A 15 5.499 -6.715 6.071 1.00 0.00 C ATOM 214 C GLU A 15 4.846 -6.633 4.694 1.00 0.00 C ATOM 215 O GLU A 15 3.668 -6.295 4.572 1.00 0.00 O ATOM 216 CB GLU A 15 4.429 -6.921 7.144 1.00 0.00 C ATOM 217 CG GLU A 15 3.677 -5.651 7.506 1.00 0.00 C ATOM 218 CD GLU A 15 2.580 -5.892 8.524 1.00 0.00 C ATOM 219 OE1 GLU A 15 2.887 -6.424 9.611 1.00 0.00 O ATOM 220 OE2 GLU A 15 1.415 -5.548 8.234 1.00 0.00 O ATOM 0 H GLU A 15 5.790 -4.639 6.138 1.00 0.00 H new ATOM 0 HA GLU A 15 6.180 -7.566 6.081 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.716 -7.668 6.795 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.899 -7.323 8.041 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.380 -4.918 7.902 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.242 -5.221 6.604 1.00 0.00 H new ATOM 227 N THR A 16 5.619 -6.945 3.659 1.00 0.00 N ATOM 228 CA THR A 16 5.118 -6.905 2.291 1.00 0.00 C ATOM 229 C THR A 16 3.911 -7.820 2.121 1.00 0.00 C ATOM 230 O THR A 16 4.031 -9.044 2.191 1.00 0.00 O ATOM 231 CB THR A 16 6.206 -7.317 1.282 1.00 0.00 C ATOM 232 OG1 THR A 16 6.561 -8.690 1.477 1.00 0.00 O ATOM 233 CG2 THR A 16 7.442 -6.442 1.431 1.00 0.00 C ATOM 0 H THR A 16 6.595 -7.228 3.742 1.00 0.00 H new ATOM 0 HA THR A 16 4.821 -5.875 2.093 1.00 0.00 H new ATOM 0 HB THR A 16 5.806 -7.185 0.277 1.00 0.00 H new ATOM 0 HG1 THR A 16 5.768 -9.197 1.751 1.00 0.00 H new ATOM 0 HG21 THR A 16 8.197 -6.752 0.708 1.00 0.00 H new ATOM 0 HG22 THR A 16 7.174 -5.401 1.252 1.00 0.00 H new ATOM 0 HG23 THR A 16 7.842 -6.546 2.440 1.00 0.00 H new ATOM 241 N CYS A 17 2.746 -7.220 1.897 1.00 0.00 N ATOM 242 CA CYS A 17 1.516 -7.981 1.717 1.00 0.00 C ATOM 243 C CYS A 17 1.466 -8.614 0.329 1.00 0.00 C ATOM 244 O CYS A 17 1.873 -8.003 -0.660 1.00 0.00 O ATOM 245 CB CYS A 17 0.298 -7.078 1.922 1.00 0.00 C ATOM 246 SG CYS A 17 0.248 -5.635 0.811 1.00 0.00 S ATOM 0 H CYS A 17 2.629 -6.209 1.836 1.00 0.00 H new ATOM 0 HA CYS A 17 1.499 -8.777 2.461 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.607 -7.668 1.776 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.287 -6.729 2.955 1.00 0.00 H new ATOM 251 N THR A 18 0.963 -9.843 0.262 1.00 0.00 N ATOM 252 CA THR A 18 0.860 -10.559 -1.003 1.00 0.00 C ATOM 253 C THR A 18 -0.579 -10.974 -1.284 1.00 0.00 C ATOM 254 O THR A 18 -0.833 -11.855 -2.107 1.00 0.00 O ATOM 255 CB THR A 18 1.756 -11.812 -1.013 1.00 0.00 C ATOM 256 OG1 THR A 18 1.754 -12.426 0.280 1.00 0.00 O ATOM 257 CG2 THR A 18 3.181 -11.456 -1.409 1.00 0.00 C ATOM 0 H THR A 18 0.621 -10.363 1.070 1.00 0.00 H new ATOM 0 HA THR A 18 1.196 -9.875 -1.782 1.00 0.00 H new ATOM 0 HB THR A 18 1.356 -12.511 -1.747 1.00 0.00 H new ATOM 0 HG1 THR A 18 2.324 -13.223 0.265 1.00 0.00 H new ATOM 0 HG21 THR A 18 3.795 -12.357 -1.409 1.00 0.00 H new ATOM 0 HG22 THR A 18 3.182 -11.016 -2.406 1.00 0.00 H new ATOM 0 HG23 THR A 18 3.589 -10.739 -0.696 1.00 0.00 H new ATOM 265 N LEU A 19 -1.519 -10.336 -0.595 1.00 0.00 N ATOM 266 CA LEU A 19 -2.935 -10.640 -0.772 1.00 0.00 C ATOM 267 C LEU A 19 -3.766 -9.361 -0.809 1.00 0.00 C ATOM 268 O LEU A 19 -4.984 -9.394 -0.644 1.00 0.00 O ATOM 269 CB LEU A 19 -3.427 -11.547 0.357 1.00 0.00 C ATOM 270 CG LEU A 19 -2.519 -11.647 1.583 1.00 0.00 C ATOM 271 CD1 LEU A 19 -2.434 -10.306 2.294 1.00 0.00 C ATOM 272 CD2 LEU A 19 -3.020 -12.726 2.532 1.00 0.00 C ATOM 0 H LEU A 19 -1.327 -9.606 0.091 1.00 0.00 H new ATOM 0 HA LEU A 19 -3.054 -11.157 -1.724 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -4.405 -11.191 0.682 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -3.571 -12.549 -0.046 1.00 0.00 H new ATOM 0 HG LEU A 19 -1.519 -11.922 1.249 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -1.784 -10.396 3.164 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.028 -9.558 1.613 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -3.430 -10.001 2.615 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -2.361 -12.783 3.399 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -4.031 -12.482 2.860 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -3.027 -13.687 2.018 1.00 0.00 H new ATOM 284 N GLY A 20 -3.096 -8.233 -1.031 1.00 0.00 N ATOM 285 CA GLY A 20 -3.789 -6.959 -1.089 1.00 0.00 C ATOM 286 C GLY A 20 -4.294 -6.511 0.269 1.00 0.00 C ATOM 287 O GLY A 20 -5.397 -5.977 0.384 1.00 0.00 O ATOM 0 H GLY A 20 -2.087 -8.179 -1.171 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -3.117 -6.201 -1.491 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -4.630 -7.037 -1.778 1.00 0.00 H new ATOM 291 N THR A 21 -3.486 -6.731 1.301 1.00 0.00 N ATOM 292 CA THR A 21 -3.858 -6.350 2.658 1.00 0.00 C ATOM 293 C THR A 21 -2.746 -6.682 3.647 1.00 0.00 C ATOM 294 O THR A 21 -2.358 -7.841 3.794 1.00 0.00 O ATOM 295 CB THR A 21 -5.153 -7.054 3.104 1.00 0.00 C ATOM 296 OG1 THR A 21 -5.440 -6.733 4.470 1.00 0.00 O ATOM 297 CG2 THR A 21 -5.032 -8.562 2.947 1.00 0.00 C ATOM 0 H THR A 21 -2.569 -7.171 1.223 1.00 0.00 H new ATOM 0 HA THR A 21 -4.023 -5.273 2.650 1.00 0.00 H new ATOM 0 HB THR A 21 -5.967 -6.703 2.470 1.00 0.00 H new ATOM 0 HG1 THR A 21 -6.266 -7.183 4.745 1.00 0.00 H new ATOM 0 HG21 THR A 21 -5.959 -9.037 3.268 1.00 0.00 H new ATOM 0 HG22 THR A 21 -4.843 -8.805 1.901 1.00 0.00 H new ATOM 0 HG23 THR A 21 -4.207 -8.926 3.559 1.00 0.00 H new ATOM 305 N CYS A 22 -2.237 -5.658 4.323 1.00 0.00 N ATOM 306 CA CYS A 22 -1.170 -5.840 5.300 1.00 0.00 C ATOM 307 C CYS A 22 -1.573 -6.859 6.362 1.00 0.00 C ATOM 308 O CYS A 22 -2.755 -7.028 6.658 1.00 0.00 O ATOM 309 CB CYS A 22 -0.824 -4.506 5.963 1.00 0.00 C ATOM 310 SG CYS A 22 -0.051 -3.296 4.841 1.00 0.00 S ATOM 0 H CYS A 22 -2.546 -4.692 4.212 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.292 -6.216 4.776 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.734 -4.072 6.377 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.150 -4.692 6.799 1.00 0.00 H new ATOM 315 N SER A 23 -0.580 -7.536 6.931 1.00 0.00 N ATOM 316 CA SER A 23 -0.831 -8.541 7.957 1.00 0.00 C ATOM 317 C SER A 23 -1.284 -7.887 9.259 1.00 0.00 C ATOM 318 O SER A 23 -2.212 -8.360 9.915 1.00 0.00 O ATOM 319 CB SER A 23 0.429 -9.374 8.204 1.00 0.00 C ATOM 320 OG SER A 23 0.287 -10.681 7.676 1.00 0.00 O ATOM 0 H SER A 23 0.405 -7.407 6.699 1.00 0.00 H new ATOM 0 HA SER A 23 -1.628 -9.195 7.602 1.00 0.00 H new ATOM 0 HB2 SER A 23 1.288 -8.884 7.746 1.00 0.00 H new ATOM 0 HB3 SER A 23 0.628 -9.430 9.274 1.00 0.00 H new ATOM 0 HG SER A 23 1.106 -11.193 7.845 1.00 0.00 H new ATOM 326 N THR A 24 -0.621 -6.795 9.627 1.00 0.00 N ATOM 327 CA THR A 24 -0.954 -6.075 10.850 1.00 0.00 C ATOM 328 C THR A 24 -2.292 -5.357 10.719 1.00 0.00 C ATOM 329 O THR A 24 -2.930 -5.402 9.668 1.00 0.00 O ATOM 330 CB THR A 24 0.135 -5.047 11.211 1.00 0.00 C ATOM 331 OG1 THR A 24 -0.075 -4.556 12.539 1.00 0.00 O ATOM 332 CG2 THR A 24 0.128 -3.885 10.229 1.00 0.00 C ATOM 0 H THR A 24 0.150 -6.390 9.096 1.00 0.00 H new ATOM 0 HA THR A 24 -1.020 -6.817 11.645 1.00 0.00 H new ATOM 0 HB THR A 24 1.104 -5.543 11.157 1.00 0.00 H new ATOM 0 HG1 THR A 24 0.623 -3.904 12.761 1.00 0.00 H new ATOM 0 HG21 THR A 24 0.905 -3.172 10.504 1.00 0.00 H new ATOM 0 HG22 THR A 24 0.317 -4.258 9.222 1.00 0.00 H new ATOM 0 HG23 THR A 24 -0.843 -3.391 10.256 1.00 0.00 H new ATOM 340 N GLN A 25 -2.710 -4.694 11.793 1.00 0.00 N ATOM 341 CA GLN A 25 -3.974 -3.966 11.796 1.00 0.00 C ATOM 342 C GLN A 25 -3.734 -2.462 11.879 1.00 0.00 C ATOM 343 O GLN A 25 -3.581 -1.906 12.965 1.00 0.00 O ATOM 344 CB GLN A 25 -4.846 -4.421 12.967 1.00 0.00 C ATOM 345 CG GLN A 25 -4.108 -4.459 14.296 1.00 0.00 C ATOM 346 CD GLN A 25 -4.844 -3.717 15.394 1.00 0.00 C ATOM 347 OE1 GLN A 25 -6.069 -3.593 15.362 1.00 0.00 O ATOM 348 NE2 GLN A 25 -4.100 -3.217 16.374 1.00 0.00 N ATOM 0 H GLN A 25 -2.193 -4.646 12.671 1.00 0.00 H new ATOM 0 HA GLN A 25 -4.492 -4.182 10.862 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -5.701 -3.751 13.055 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -5.240 -5.414 12.751 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -3.964 -5.496 14.598 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -3.117 -4.023 14.169 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -3.088 -3.343 16.361 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -4.541 -2.707 17.140 1.00 0.00 H new ATOM 357 N GLY A 26 -3.703 -1.808 10.721 1.00 0.00 N ATOM 358 CA GLY A 26 -3.482 -0.374 10.685 1.00 0.00 C ATOM 359 C GLY A 26 -2.678 0.058 9.474 1.00 0.00 C ATOM 360 O GLY A 26 -2.949 1.103 8.881 1.00 0.00 O ATOM 0 H GLY A 26 -3.827 -2.246 9.808 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -4.444 0.139 10.681 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -2.961 -0.067 11.592 1.00 0.00 H new ATOM 364 N CYS A 27 -1.686 -0.746 9.107 1.00 0.00 N ATOM 365 CA CYS A 27 -0.838 -0.441 7.961 1.00 0.00 C ATOM 366 C CYS A 27 -1.654 -0.418 6.672 1.00 0.00 C ATOM 367 O CYS A 27 -2.830 -0.784 6.661 1.00 0.00 O ATOM 368 CB CYS A 27 0.289 -1.469 7.846 1.00 0.00 C ATOM 369 SG CYS A 27 1.697 -1.155 8.958 1.00 0.00 S ATOM 0 H CYS A 27 -1.449 -1.614 9.587 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.405 0.547 8.114 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.114 -2.459 8.058 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.649 -1.485 6.817 1.00 0.00 H new ATOM 374 N THR A 28 -1.022 0.013 5.585 1.00 0.00 N ATOM 375 CA THR A 28 -1.688 0.085 4.290 1.00 0.00 C ATOM 376 C THR A 28 -0.757 -0.358 3.168 1.00 0.00 C ATOM 377 O THR A 28 0.398 0.065 3.102 1.00 0.00 O ATOM 378 CB THR A 28 -2.189 1.511 3.995 1.00 0.00 C ATOM 379 OG1 THR A 28 -1.163 2.264 3.339 1.00 0.00 O ATOM 380 CG2 THR A 28 -2.602 2.217 5.277 1.00 0.00 C ATOM 0 H THR A 28 -0.049 0.318 5.576 1.00 0.00 H new ATOM 0 HA THR A 28 -2.543 -0.590 4.336 1.00 0.00 H new ATOM 0 HB THR A 28 -3.060 1.438 3.343 1.00 0.00 H new ATOM 0 HG1 THR A 28 -0.314 2.142 3.813 1.00 0.00 H new ATOM 0 HG21 THR A 28 -2.952 3.222 5.042 1.00 0.00 H new ATOM 0 HG22 THR A 28 -3.403 1.657 5.759 1.00 0.00 H new ATOM 0 HG23 THR A 28 -1.747 2.279 5.950 1.00 0.00 H new ATOM 388 N CYS A 29 -1.266 -1.211 2.285 1.00 0.00 N ATOM 389 CA CYS A 29 -0.480 -1.711 1.163 1.00 0.00 C ATOM 390 C CYS A 29 -0.240 -0.610 0.133 1.00 0.00 C ATOM 391 O CYS A 29 -1.030 -0.433 -0.795 1.00 0.00 O ATOM 392 CB CYS A 29 -1.189 -2.896 0.505 1.00 0.00 C ATOM 393 SG CYS A 29 -1.191 -4.414 1.511 1.00 0.00 S ATOM 0 H CYS A 29 -2.220 -1.571 2.325 1.00 0.00 H new ATOM 0 HA CYS A 29 0.485 -2.041 1.546 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.220 -2.615 0.289 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -0.710 -3.107 -0.451 1.00 0.00 H new TER 398 CYS A 29