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 -60:sc= 0.22 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= -1.6 K(o=-1.6,f=-0.25) USER MOD Single : A 16 THR OG1 : rot 47:sc= 0.0678 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 -40:sc= 0.611 USER MOD Single : A 25 GLN : amide:sc= -0.0395 K(o=-0.04,f=-1) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 1.386 -0.003 0.031 1.00 0.00 N ATOM 2 CA SER A 1 2.164 -0.007 -1.202 1.00 0.00 C ATOM 3 C SER A 1 2.482 -1.434 -1.638 1.00 0.00 C ATOM 4 O SER A 1 3.647 -1.823 -1.728 1.00 0.00 O ATOM 5 CB SER A 1 3.462 0.781 -1.014 1.00 0.00 C ATOM 6 OG SER A 1 4.183 0.875 -2.231 1.00 0.00 O ATOM 0 H1 SER A 1 1.181 0.978 0.309 1.00 0.00 H new ATOM 0 H3 SER A 1 1.928 -0.470 0.785 1.00 0.00 H new ATOM 0 HA SER A 1 1.568 0.469 -1.980 1.00 0.00 H new ATOM 0 HB2 SER A 1 3.234 1.781 -0.645 1.00 0.00 H new ATOM 0 HB3 SER A 1 4.080 0.295 -0.258 1.00 0.00 H new ATOM 0 HG SER A 1 4.404 -0.025 -2.551 1.00 0.00 H new ATOM 12 N TRP A 2 1.438 -2.209 -1.908 1.00 0.00 N ATOM 13 CA TRP A 2 1.605 -3.594 -2.336 1.00 0.00 C ATOM 14 C TRP A 2 2.673 -3.705 -3.418 1.00 0.00 C ATOM 15 O TRP A 2 2.744 -2.892 -4.339 1.00 0.00 O ATOM 16 CB TRP A 2 0.278 -4.153 -2.853 1.00 0.00 C ATOM 17 CG TRP A 2 0.380 -5.564 -3.347 1.00 0.00 C ATOM 18 CD1 TRP A 2 -0.008 -6.694 -2.685 1.00 0.00 C ATOM 19 CD2 TRP A 2 0.906 -5.995 -4.607 1.00 0.00 C ATOM 20 NE1 TRP A 2 0.245 -7.802 -3.458 1.00 0.00 N ATOM 21 CE2 TRP A 2 0.805 -7.400 -4.642 1.00 0.00 C ATOM 22 CE3 TRP A 2 1.450 -5.332 -5.710 1.00 0.00 C ATOM 23 CZ2 TRP A 2 1.230 -8.150 -5.735 1.00 0.00 C ATOM 24 CZ3 TRP A 2 1.872 -6.077 -6.794 1.00 0.00 C ATOM 25 CH2 TRP A 2 1.759 -7.474 -6.801 1.00 0.00 C ATOM 0 H TRP A 2 0.468 -1.903 -1.838 1.00 0.00 H new ATOM 0 HA TRP A 2 1.926 -4.178 -1.474 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -0.463 -4.108 -2.055 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -0.085 -3.518 -3.661 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -0.449 -6.714 -1.699 1.00 0.00 H new ATOM 0 HE1 TRP A 2 0.048 -8.767 -3.193 1.00 0.00 H new ATOM 0 HE3 TRP A 2 1.539 -4.256 -5.715 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 1.145 -9.227 -5.742 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 2.296 -5.574 -7.651 1.00 0.00 H new ATOM 0 HH2 TRP A 2 2.096 -8.028 -7.665 1.00 0.00 H new ATOM 36 N PRO A 3 3.525 -4.735 -3.306 1.00 0.00 N ATOM 37 CA PRO A 3 3.451 -5.709 -2.213 1.00 0.00 C ATOM 38 C PRO A 3 3.850 -5.106 -0.870 1.00 0.00 C ATOM 39 O PRO A 3 3.239 -5.399 0.158 1.00 0.00 O ATOM 40 CB PRO A 3 4.450 -6.790 -2.632 1.00 0.00 C ATOM 41 CG PRO A 3 5.418 -6.087 -3.520 1.00 0.00 C ATOM 42 CD PRO A 3 4.628 -5.027 -4.237 1.00 0.00 C ATOM 0 HA PRO A 3 2.437 -6.081 -2.067 1.00 0.00 H new ATOM 0 HB2 PRO A 3 4.950 -7.224 -1.766 1.00 0.00 H new ATOM 0 HB3 PRO A 3 3.953 -7.607 -3.156 1.00 0.00 H new ATOM 0 HG2 PRO A 3 6.229 -5.645 -2.941 1.00 0.00 H new ATOM 0 HG3 PRO A 3 5.873 -6.780 -4.228 1.00 0.00 H new ATOM 0 HD2 PRO A 3 5.232 -4.141 -4.435 1.00 0.00 H new ATOM 0 HD3 PRO A 3 4.259 -5.383 -5.199 1.00 0.00 H new ATOM 50 N ILE A 4 4.877 -4.263 -0.888 1.00 0.00 N ATOM 51 CA ILE A 4 5.355 -3.618 0.329 1.00 0.00 C ATOM 52 C ILE A 4 4.196 -3.063 1.149 1.00 0.00 C ATOM 53 O ILE A 4 3.117 -2.797 0.619 1.00 0.00 O ATOM 54 CB ILE A 4 6.338 -2.476 0.011 1.00 0.00 C ATOM 55 CG1 ILE A 4 7.416 -2.958 -0.962 1.00 0.00 C ATOM 56 CG2 ILE A 4 6.970 -1.949 1.291 1.00 0.00 C ATOM 57 CD1 ILE A 4 8.101 -4.233 -0.523 1.00 0.00 C ATOM 0 H ILE A 4 5.394 -4.011 -1.731 1.00 0.00 H new ATOM 0 HA ILE A 4 5.873 -4.382 0.909 1.00 0.00 H new ATOM 0 HB ILE A 4 5.787 -1.663 -0.461 1.00 0.00 H new ATOM 0 HG12 ILE A 4 6.965 -3.116 -1.942 1.00 0.00 H new ATOM 0 HG13 ILE A 4 8.165 -2.175 -1.079 1.00 0.00 H new ATOM 0 HG21 ILE A 4 7.662 -1.142 1.050 1.00 0.00 H new ATOM 0 HG22 ILE A 4 6.191 -1.572 1.953 1.00 0.00 H new ATOM 0 HG23 ILE A 4 7.511 -2.754 1.788 1.00 0.00 H new ATOM 0 HD11 ILE A 4 8.852 -4.515 -1.261 1.00 0.00 H new ATOM 0 HD12 ILE A 4 8.582 -4.074 0.442 1.00 0.00 H new ATOM 0 HD13 ILE A 4 7.363 -5.030 -0.434 1.00 0.00 H new ATOM 69 N CYS A 5 4.427 -2.887 2.446 1.00 0.00 N ATOM 70 CA CYS A 5 3.403 -2.362 3.341 1.00 0.00 C ATOM 71 C CYS A 5 3.871 -1.069 4.003 1.00 0.00 C ATOM 72 O CYS A 5 5.024 -0.955 4.422 1.00 0.00 O ATOM 73 CB CYS A 5 3.051 -3.397 4.410 1.00 0.00 C ATOM 74 SG CYS A 5 1.689 -4.514 3.944 1.00 0.00 S ATOM 0 H CYS A 5 5.315 -3.100 2.901 1.00 0.00 H new ATOM 0 HA CYS A 5 2.514 -2.145 2.749 1.00 0.00 H new ATOM 0 HB2 CYS A 5 3.937 -3.993 4.629 1.00 0.00 H new ATOM 0 HB3 CYS A 5 2.782 -2.877 5.329 1.00 0.00 H new ATOM 79 N LYS A 6 2.970 -0.098 4.095 1.00 0.00 N ATOM 80 CA LYS A 6 3.288 1.187 4.708 1.00 0.00 C ATOM 81 C LYS A 6 2.078 1.753 5.444 1.00 0.00 C ATOM 82 O LYS A 6 0.972 1.789 4.904 1.00 0.00 O ATOM 83 CB LYS A 6 3.761 2.179 3.643 1.00 0.00 C ATOM 84 CG LYS A 6 5.254 2.113 3.370 1.00 0.00 C ATOM 85 CD LYS A 6 5.545 1.491 2.015 1.00 0.00 C ATOM 86 CE LYS A 6 6.990 1.720 1.596 1.00 0.00 C ATOM 87 NZ LYS A 6 7.083 2.429 0.290 1.00 0.00 N ATOM 0 H LYS A 6 2.012 -0.176 3.753 1.00 0.00 H new ATOM 0 HA LYS A 6 4.089 1.029 5.430 1.00 0.00 H new ATOM 0 HB2 LYS A 6 3.222 1.988 2.715 1.00 0.00 H new ATOM 0 HB3 LYS A 6 3.502 3.190 3.959 1.00 0.00 H new ATOM 0 HG2 LYS A 6 5.677 3.117 3.409 1.00 0.00 H new ATOM 0 HG3 LYS A 6 5.742 1.531 4.151 1.00 0.00 H new ATOM 0 HD2 LYS A 6 5.341 0.421 2.053 1.00 0.00 H new ATOM 0 HD3 LYS A 6 4.876 1.916 1.267 1.00 0.00 H new ATOM 0 HE2 LYS A 6 7.502 2.302 2.362 1.00 0.00 H new ATOM 0 HE3 LYS A 6 7.504 0.761 1.526 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 8.083 2.566 0.040 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 6.616 1.862 -0.447 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 6.615 3.355 0.363 1.00 0.00 H new ATOM 101 N ARG A 7 2.295 2.196 6.678 1.00 0.00 N ATOM 102 CA ARG A 7 1.223 2.761 7.487 1.00 0.00 C ATOM 103 C ARG A 7 0.889 4.179 7.034 1.00 0.00 C ATOM 104 O ARG A 7 -0.186 4.431 6.492 1.00 0.00 O ATOM 105 CB ARG A 7 1.618 2.766 8.965 1.00 0.00 C ATOM 106 CG ARG A 7 0.555 3.354 9.878 1.00 0.00 C ATOM 107 CD ARG A 7 -0.175 2.270 10.654 1.00 0.00 C ATOM 108 NE ARG A 7 -1.452 2.741 11.185 1.00 0.00 N ATOM 109 CZ ARG A 7 -1.564 3.469 12.290 1.00 0.00 C ATOM 110 NH1 ARG A 7 -0.483 3.808 12.978 1.00 0.00 N ATOM 111 NH2 ARG A 7 -2.761 3.861 12.709 1.00 0.00 N ATOM 0 H ARG A 7 3.204 2.174 7.139 1.00 0.00 H new ATOM 0 HA ARG A 7 0.338 2.139 7.357 1.00 0.00 H new ATOM 0 HB2 ARG A 7 1.830 1.744 9.279 1.00 0.00 H new ATOM 0 HB3 ARG A 7 2.541 3.334 9.084 1.00 0.00 H new ATOM 0 HG2 ARG A 7 1.018 4.052 10.575 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -0.161 3.923 9.285 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -0.347 1.412 10.004 1.00 0.00 H new ATOM 0 HD3 ARG A 7 0.454 1.926 11.475 1.00 0.00 H new ATOM 0 HE ARG A 7 -2.304 2.497 10.680 1.00 0.00 H new ATOM 0 HH11 ARG A 7 0.439 3.510 12.659 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -0.573 4.367 13.826 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -3.595 3.603 12.182 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -2.846 4.420 13.558 1.00 0.00 H new ATOM 125 N ASN A 8 1.819 5.101 7.261 1.00 0.00 N ATOM 126 CA ASN A 8 1.623 6.495 6.878 1.00 0.00 C ATOM 127 C ASN A 8 2.460 6.844 5.651 1.00 0.00 C ATOM 128 O ASN A 8 2.980 7.952 5.536 1.00 0.00 O ATOM 129 CB ASN A 8 1.989 7.421 8.039 1.00 0.00 C ATOM 130 CG ASN A 8 0.935 7.426 9.129 1.00 0.00 C ATOM 131 OD1 ASN A 8 0.144 8.362 9.239 1.00 0.00 O ATOM 132 ND2 ASN A 8 0.921 6.376 9.942 1.00 0.00 N ATOM 0 H ASN A 8 2.715 4.908 7.708 1.00 0.00 H new ATOM 0 HA ASN A 8 0.571 6.633 6.630 1.00 0.00 H new ATOM 0 HB2 ASN A 8 2.944 7.109 8.462 1.00 0.00 H new ATOM 0 HB3 ASN A 8 2.123 8.435 7.663 1.00 0.00 H new ATOM 0 HD21 ASN A 8 0.235 6.323 10.695 1.00 0.00 H new ATOM 0 HD22 ASN A 8 1.596 5.622 9.813 1.00 0.00 H new ATOM 139 N GLY A 9 2.584 5.888 4.734 1.00 0.00 N ATOM 140 CA GLY A 9 3.358 6.113 3.528 1.00 0.00 C ATOM 141 C GLY A 9 4.851 6.014 3.769 1.00 0.00 C ATOM 142 O GLY A 9 5.649 6.575 3.016 1.00 0.00 O ATOM 0 H GLY A 9 2.162 4.962 4.806 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.066 5.384 2.772 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.123 7.099 3.128 1.00 0.00 H new ATOM 146 N LEU A 10 5.232 5.300 4.823 1.00 0.00 N ATOM 147 CA LEU A 10 6.641 5.130 5.164 1.00 0.00 C ATOM 148 C LEU A 10 6.937 3.684 5.548 1.00 0.00 C ATOM 149 O LEU A 10 6.069 2.952 6.023 1.00 0.00 O ATOM 150 CB LEU A 10 7.024 6.064 6.313 1.00 0.00 C ATOM 151 CG LEU A 10 6.717 7.547 6.104 1.00 0.00 C ATOM 152 CD1 LEU A 10 6.171 8.165 7.382 1.00 0.00 C ATOM 153 CD2 LEU A 10 7.961 8.290 5.639 1.00 0.00 C ATOM 0 H LEU A 10 4.585 4.830 5.456 1.00 0.00 H new ATOM 0 HA LEU A 10 7.235 5.382 4.286 1.00 0.00 H new ATOM 0 HB2 LEU A 10 6.508 5.730 7.213 1.00 0.00 H new ATOM 0 HB3 LEU A 10 8.093 5.958 6.500 1.00 0.00 H new ATOM 0 HG LEU A 10 5.956 7.634 5.329 1.00 0.00 H new ATOM 0 HD11 LEU A 10 5.958 9.221 7.214 1.00 0.00 H new ATOM 0 HD12 LEU A 10 5.254 7.652 7.671 1.00 0.00 H new ATOM 0 HD13 LEU A 10 6.909 8.066 8.178 1.00 0.00 H new ATOM 0 HD21 LEU A 10 7.723 9.344 5.496 1.00 0.00 H new ATOM 0 HD22 LEU A 10 8.744 8.194 6.391 1.00 0.00 H new ATOM 0 HD23 LEU A 10 8.308 7.865 4.697 1.00 0.00 H new ATOM 165 N PRO A 11 8.193 3.263 5.340 1.00 0.00 N ATOM 166 CA PRO A 11 8.635 1.902 5.661 1.00 0.00 C ATOM 167 C PRO A 11 8.694 1.650 7.163 1.00 0.00 C ATOM 168 O PRO A 11 9.774 1.599 7.752 1.00 0.00 O ATOM 169 CB PRO A 11 10.037 1.831 5.051 1.00 0.00 C ATOM 170 CG PRO A 11 10.506 3.244 5.015 1.00 0.00 C ATOM 171 CD PRO A 11 9.280 4.082 4.778 1.00 0.00 C ATOM 0 HA PRO A 11 7.948 1.149 5.274 1.00 0.00 H new ATOM 0 HB2 PRO A 11 10.700 1.209 5.653 1.00 0.00 H new ATOM 0 HB3 PRO A 11 10.012 1.396 4.052 1.00 0.00 H new ATOM 0 HG2 PRO A 11 10.991 3.518 5.952 1.00 0.00 H new ATOM 0 HG3 PRO A 11 11.239 3.392 4.222 1.00 0.00 H new ATOM 0 HD2 PRO A 11 9.352 5.049 5.275 1.00 0.00 H new ATOM 0 HD3 PRO A 11 9.127 4.279 3.717 1.00 0.00 H new ATOM 179 N VAL A 12 7.527 1.494 7.779 1.00 0.00 N ATOM 180 CA VAL A 12 7.446 1.246 9.214 1.00 0.00 C ATOM 181 C VAL A 12 6.881 -0.141 9.501 1.00 0.00 C ATOM 182 O VAL A 12 7.123 -0.714 10.564 1.00 0.00 O ATOM 183 CB VAL A 12 6.571 2.300 9.918 1.00 0.00 C ATOM 184 CG1 VAL A 12 7.086 3.701 9.627 1.00 0.00 C ATOM 185 CG2 VAL A 12 5.118 2.158 9.490 1.00 0.00 C ATOM 0 H VAL A 12 6.624 1.535 7.307 1.00 0.00 H new ATOM 0 HA VAL A 12 8.462 1.309 9.604 1.00 0.00 H new ATOM 0 HB VAL A 12 6.627 2.134 10.994 1.00 0.00 H new ATOM 0 HG11 VAL A 12 6.456 4.433 10.132 1.00 0.00 H new ATOM 0 HG12 VAL A 12 8.111 3.794 9.987 1.00 0.00 H new ATOM 0 HG13 VAL A 12 7.061 3.882 8.552 1.00 0.00 H new ATOM 0 HG21 VAL A 12 4.514 2.911 9.997 1.00 0.00 H new ATOM 0 HG22 VAL A 12 5.041 2.297 8.412 1.00 0.00 H new ATOM 0 HG23 VAL A 12 4.756 1.164 9.754 1.00 0.00 H new ATOM 195 N CYS A 13 6.128 -0.676 8.546 1.00 0.00 N ATOM 196 CA CYS A 13 5.527 -1.996 8.695 1.00 0.00 C ATOM 197 C CYS A 13 6.579 -3.092 8.548 1.00 0.00 C ATOM 198 O CYS A 13 6.642 -4.019 9.354 1.00 0.00 O ATOM 199 CB CYS A 13 4.420 -2.196 7.659 1.00 0.00 C ATOM 200 SG CYS A 13 3.298 -0.771 7.486 1.00 0.00 S ATOM 0 H CYS A 13 5.919 -0.215 7.660 1.00 0.00 H new ATOM 0 HA CYS A 13 5.096 -2.060 9.694 1.00 0.00 H new ATOM 0 HB2 CYS A 13 4.876 -2.405 6.691 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.835 -3.074 7.933 1.00 0.00 H new ATOM 205 N GLY A 14 7.405 -2.977 7.512 1.00 0.00 N ATOM 206 CA GLY A 14 8.443 -3.964 7.278 1.00 0.00 C ATOM 207 C GLY A 14 7.881 -5.311 6.868 1.00 0.00 C ATOM 208 O GLY A 14 8.509 -6.345 7.089 1.00 0.00 O ATOM 0 H GLY A 14 7.374 -2.218 6.831 1.00 0.00 H new ATOM 0 HA2 GLY A 14 9.115 -3.602 6.500 1.00 0.00 H new ATOM 0 HA3 GLY A 14 9.038 -4.083 8.184 1.00 0.00 H new ATOM 212 N GLU A 15 6.694 -5.298 6.271 1.00 0.00 N ATOM 213 CA GLU A 15 6.047 -6.529 5.832 1.00 0.00 C ATOM 214 C GLU A 15 5.636 -6.435 4.365 1.00 0.00 C ATOM 215 O GLU A 15 5.592 -5.348 3.789 1.00 0.00 O ATOM 216 CB GLU A 15 4.820 -6.824 6.698 1.00 0.00 C ATOM 217 CG GLU A 15 3.804 -5.694 6.718 1.00 0.00 C ATOM 218 CD GLU A 15 3.146 -5.526 8.074 1.00 0.00 C ATOM 219 OE1 GLU A 15 3.856 -5.174 9.039 1.00 0.00 O ATOM 220 OE2 GLU A 15 1.920 -5.746 8.170 1.00 0.00 O ATOM 0 H GLU A 15 6.161 -4.450 6.080 1.00 0.00 H new ATOM 0 HA GLU A 15 6.763 -7.343 5.940 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.337 -7.730 6.332 1.00 0.00 H new ATOM 0 HB3 GLU A 15 5.146 -7.027 7.718 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.297 -4.762 6.439 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.037 -5.886 5.967 1.00 0.00 H new ATOM 227 N THR A 16 5.338 -7.584 3.765 1.00 0.00 N ATOM 228 CA THR A 16 4.933 -7.633 2.366 1.00 0.00 C ATOM 229 C THR A 16 3.627 -8.401 2.198 1.00 0.00 C ATOM 230 O THR A 16 3.576 -9.613 2.409 1.00 0.00 O ATOM 231 CB THR A 16 6.017 -8.288 1.490 1.00 0.00 C ATOM 232 OG1 THR A 16 6.543 -9.447 2.147 1.00 0.00 O ATOM 233 CG2 THR A 16 7.144 -7.308 1.200 1.00 0.00 C ATOM 0 H THR A 16 5.370 -8.493 4.227 1.00 0.00 H new ATOM 0 HA THR A 16 4.789 -6.602 2.043 1.00 0.00 H new ATOM 0 HB THR A 16 5.561 -8.582 0.545 1.00 0.00 H new ATOM 0 HG1 THR A 16 5.804 -9.991 2.493 1.00 0.00 H new ATOM 0 HG21 THR A 16 7.898 -7.793 0.580 1.00 0.00 H new ATOM 0 HG22 THR A 16 6.745 -6.440 0.674 1.00 0.00 H new ATOM 0 HG23 THR A 16 7.598 -6.987 2.138 1.00 0.00 H new ATOM 241 N CYS A 17 2.572 -7.688 1.817 1.00 0.00 N ATOM 242 CA CYS A 17 1.265 -8.302 1.620 1.00 0.00 C ATOM 243 C CYS A 17 1.132 -8.856 0.204 1.00 0.00 C ATOM 244 O CYS A 17 1.538 -8.216 -0.766 1.00 0.00 O ATOM 245 CB CYS A 17 0.154 -7.285 1.888 1.00 0.00 C ATOM 246 SG CYS A 17 0.243 -5.796 0.842 1.00 0.00 S ATOM 0 H CYS A 17 2.597 -6.684 1.639 1.00 0.00 H new ATOM 0 HA CYS A 17 1.170 -9.128 2.325 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.811 -7.768 1.734 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.196 -6.984 2.935 1.00 0.00 H new ATOM 251 N THR A 18 0.559 -10.051 0.093 1.00 0.00 N ATOM 252 CA THR A 18 0.372 -10.692 -1.202 1.00 0.00 C ATOM 253 C THR A 18 -1.106 -10.917 -1.497 1.00 0.00 C ATOM 254 O THR A 18 -1.463 -11.723 -2.357 1.00 0.00 O ATOM 255 CB THR A 18 1.110 -12.043 -1.272 1.00 0.00 C ATOM 256 OG1 THR A 18 1.127 -12.658 0.021 1.00 0.00 O ATOM 257 CG2 THR A 18 2.535 -11.856 -1.770 1.00 0.00 C ATOM 0 H THR A 18 0.216 -10.594 0.885 1.00 0.00 H new ATOM 0 HA THR A 18 0.790 -10.019 -1.951 1.00 0.00 H new ATOM 0 HB THR A 18 0.579 -12.687 -1.973 1.00 0.00 H new ATOM 0 HG1 THR A 18 1.596 -13.517 -0.031 1.00 0.00 H new ATOM 0 HG21 THR A 18 3.036 -12.823 -1.811 1.00 0.00 H new ATOM 0 HG22 THR A 18 2.517 -11.414 -2.766 1.00 0.00 H new ATOM 0 HG23 THR A 18 3.074 -11.197 -1.090 1.00 0.00 H new ATOM 265 N LEU A 19 -1.963 -10.199 -0.779 1.00 0.00 N ATOM 266 CA LEU A 19 -3.405 -10.320 -0.964 1.00 0.00 C ATOM 267 C LEU A 19 -4.074 -8.950 -0.942 1.00 0.00 C ATOM 268 O LEU A 19 -5.288 -8.842 -0.773 1.00 0.00 O ATOM 269 CB LEU A 19 -4.006 -11.212 0.124 1.00 0.00 C ATOM 270 CG LEU A 19 -3.119 -11.474 1.342 1.00 0.00 C ATOM 271 CD1 LEU A 19 -2.877 -10.187 2.114 1.00 0.00 C ATOM 272 CD2 LEU A 19 -3.748 -12.528 2.242 1.00 0.00 C ATOM 0 H LEU A 19 -1.684 -9.527 -0.064 1.00 0.00 H new ATOM 0 HA LEU A 19 -3.584 -10.775 -1.938 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -4.935 -10.757 0.467 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -4.267 -12.171 -0.323 1.00 0.00 H new ATOM 0 HG LEU A 19 -2.157 -11.849 0.993 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -2.244 -10.394 2.977 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.383 -9.462 1.467 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -3.830 -9.781 2.452 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -3.104 -12.702 3.104 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -4.723 -12.181 2.583 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -3.868 -13.457 1.685 1.00 0.00 H new ATOM 284 N GLY A 20 -3.273 -7.903 -1.114 1.00 0.00 N ATOM 285 CA GLY A 20 -3.805 -6.553 -1.113 1.00 0.00 C ATOM 286 C GLY A 20 -4.269 -6.114 0.262 1.00 0.00 C ATOM 287 O GLY A 20 -5.305 -5.462 0.398 1.00 0.00 O ATOM 0 H GLY A 20 -2.265 -7.966 -1.254 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -3.040 -5.864 -1.472 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -4.640 -6.494 -1.811 1.00 0.00 H new ATOM 291 N THR A 21 -3.502 -6.474 1.287 1.00 0.00 N ATOM 292 CA THR A 21 -3.842 -6.116 2.658 1.00 0.00 C ATOM 293 C THR A 21 -2.786 -6.621 3.635 1.00 0.00 C ATOM 294 O THR A 21 -2.542 -7.824 3.735 1.00 0.00 O ATOM 295 CB THR A 21 -5.214 -6.686 3.064 1.00 0.00 C ATOM 296 OG1 THR A 21 -5.476 -6.399 4.442 1.00 0.00 O ATOM 297 CG2 THR A 21 -5.265 -8.189 2.835 1.00 0.00 C ATOM 0 H THR A 21 -2.641 -7.013 1.193 1.00 0.00 H new ATOM 0 HA THR A 21 -3.882 -5.028 2.700 1.00 0.00 H new ATOM 0 HB THR A 21 -5.976 -6.214 2.444 1.00 0.00 H new ATOM 0 HG1 THR A 21 -6.351 -6.763 4.691 1.00 0.00 H new ATOM 0 HG21 THR A 21 -6.243 -8.569 3.129 1.00 0.00 H new ATOM 0 HG22 THR A 21 -5.095 -8.402 1.780 1.00 0.00 H new ATOM 0 HG23 THR A 21 -4.493 -8.674 3.432 1.00 0.00 H new ATOM 305 N CYS A 22 -2.162 -5.694 4.355 1.00 0.00 N ATOM 306 CA CYS A 22 -1.132 -6.044 5.326 1.00 0.00 C ATOM 307 C CYS A 22 -1.674 -7.021 6.366 1.00 0.00 C ATOM 308 O CYS A 22 -2.866 -7.328 6.382 1.00 0.00 O ATOM 309 CB CYS A 22 -0.605 -4.786 6.018 1.00 0.00 C ATOM 310 SG CYS A 22 0.076 -3.540 4.876 1.00 0.00 S ATOM 0 H CYS A 22 -2.352 -4.694 4.284 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.313 -6.526 4.792 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.414 -4.334 6.592 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.169 -5.073 6.730 1.00 0.00 H new ATOM 315 N SER A 23 -0.790 -7.504 7.233 1.00 0.00 N ATOM 316 CA SER A 23 -1.179 -8.448 8.275 1.00 0.00 C ATOM 317 C SER A 23 -0.789 -7.925 9.654 1.00 0.00 C ATOM 318 O SER A 23 -0.405 -8.693 10.537 1.00 0.00 O ATOM 319 CB SER A 23 -0.524 -9.809 8.029 1.00 0.00 C ATOM 320 OG SER A 23 -1.321 -10.859 8.548 1.00 0.00 O ATOM 0 H SER A 23 0.200 -7.258 7.235 1.00 0.00 H new ATOM 0 HA SER A 23 -2.262 -8.563 8.242 1.00 0.00 H new ATOM 0 HB2 SER A 23 -0.374 -9.956 6.959 1.00 0.00 H new ATOM 0 HB3 SER A 23 0.461 -9.832 8.495 1.00 0.00 H new ATOM 0 HG SER A 23 -0.882 -11.718 8.377 1.00 0.00 H new ATOM 326 N THR A 24 -0.891 -6.612 9.833 1.00 0.00 N ATOM 327 CA THR A 24 -0.548 -5.984 11.103 1.00 0.00 C ATOM 328 C THR A 24 -1.701 -5.134 11.625 1.00 0.00 C ATOM 329 O THR A 24 -1.595 -4.510 12.680 1.00 0.00 O ATOM 330 CB THR A 24 0.708 -5.102 10.973 1.00 0.00 C ATOM 331 OG1 THR A 24 1.144 -4.678 12.269 1.00 0.00 O ATOM 332 CG2 THR A 24 0.427 -3.886 10.104 1.00 0.00 C ATOM 0 H THR A 24 -1.209 -5.962 9.114 1.00 0.00 H new ATOM 0 HA THR A 24 -0.345 -6.789 11.809 1.00 0.00 H new ATOM 0 HB THR A 24 1.493 -5.692 10.501 1.00 0.00 H new ATOM 0 HG1 THR A 24 0.365 -4.451 12.818 1.00 0.00 H new ATOM 0 HG21 THR A 24 1.328 -3.278 10.027 1.00 0.00 H new ATOM 0 HG22 THR A 24 0.123 -4.212 9.109 1.00 0.00 H new ATOM 0 HG23 THR A 24 -0.372 -3.295 10.552 1.00 0.00 H new ATOM 340 N GLN A 25 -2.801 -5.116 10.880 1.00 0.00 N ATOM 341 CA GLN A 25 -3.974 -4.341 11.269 1.00 0.00 C ATOM 342 C GLN A 25 -3.594 -2.897 11.579 1.00 0.00 C ATOM 343 O GLN A 25 -3.303 -2.554 12.724 1.00 0.00 O ATOM 344 CB GLN A 25 -4.650 -4.976 12.485 1.00 0.00 C ATOM 345 CG GLN A 25 -4.778 -6.488 12.390 1.00 0.00 C ATOM 346 CD GLN A 25 -5.991 -7.018 13.127 1.00 0.00 C ATOM 347 OE1 GLN A 25 -6.587 -6.321 13.949 1.00 0.00 O ATOM 348 NE2 GLN A 25 -6.366 -8.259 12.836 1.00 0.00 N ATOM 0 H GLN A 25 -2.905 -5.629 10.004 1.00 0.00 H new ATOM 0 HA GLN A 25 -4.673 -4.341 10.432 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -4.081 -4.723 13.380 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -5.643 -4.543 12.606 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -4.839 -6.778 11.341 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -3.879 -6.951 12.797 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -5.844 -8.802 12.148 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -7.176 -8.669 13.300 1.00 0.00 H new ATOM 357 N GLY A 26 -3.600 -2.055 10.550 1.00 0.00 N ATOM 358 CA GLY A 26 -3.254 -0.657 10.734 1.00 0.00 C ATOM 359 C GLY A 26 -2.438 -0.106 9.581 1.00 0.00 C ATOM 360 O GLY A 26 -2.514 1.083 9.270 1.00 0.00 O ATOM 0 H GLY A 26 -3.838 -2.315 9.593 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -4.167 -0.071 10.842 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -2.691 -0.544 11.660 1.00 0.00 H new ATOM 364 N CYS A 27 -1.653 -0.970 8.947 1.00 0.00 N ATOM 365 CA CYS A 27 -0.818 -0.564 7.823 1.00 0.00 C ATOM 366 C CYS A 27 -1.622 -0.542 6.527 1.00 0.00 C ATOM 367 O CYS A 27 -2.771 -0.985 6.488 1.00 0.00 O ATOM 368 CB CYS A 27 0.376 -1.510 7.680 1.00 0.00 C ATOM 369 SG CYS A 27 1.789 -1.093 8.751 1.00 0.00 S ATOM 0 H CYS A 27 -1.578 -1.957 9.193 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.453 0.444 8.020 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.050 -2.525 7.906 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.707 -1.505 6.642 1.00 0.00 H new ATOM 374 N THR A 28 -1.011 -0.023 5.466 1.00 0.00 N ATOM 375 CA THR A 28 -1.670 0.058 4.169 1.00 0.00 C ATOM 376 C THR A 28 -0.697 -0.258 3.038 1.00 0.00 C ATOM 377 O THR A 28 0.262 0.478 2.807 1.00 0.00 O ATOM 378 CB THR A 28 -2.277 1.454 3.933 1.00 0.00 C ATOM 379 OG1 THR A 28 -2.118 2.262 5.104 1.00 0.00 O ATOM 380 CG2 THR A 28 -3.753 1.350 3.579 1.00 0.00 C ATOM 0 H THR A 28 -0.061 0.347 5.480 1.00 0.00 H new ATOM 0 HA THR A 28 -2.471 -0.682 4.174 1.00 0.00 H new ATOM 0 HB THR A 28 -1.751 1.918 3.098 1.00 0.00 H new ATOM 0 HG1 THR A 28 -2.505 3.148 4.945 1.00 0.00 H new ATOM 0 HG21 THR A 28 -4.160 2.348 3.417 1.00 0.00 H new ATOM 0 HG22 THR A 28 -3.868 0.759 2.670 1.00 0.00 H new ATOM 0 HG23 THR A 28 -4.290 0.868 4.396 1.00 0.00 H new ATOM 388 N CYS A 29 -0.951 -1.357 2.336 1.00 0.00 N ATOM 389 CA CYS A 29 -0.098 -1.771 1.228 1.00 0.00 C ATOM 390 C CYS A 29 0.121 -0.621 0.250 1.00 0.00 C ATOM 391 O CYS A 29 -0.716 -0.361 -0.615 1.00 0.00 O ATOM 392 CB CYS A 29 -0.718 -2.964 0.498 1.00 0.00 C ATOM 393 SG CYS A 29 -1.008 -4.417 1.559 1.00 0.00 S ATOM 0 H CYS A 29 -1.741 -1.977 2.515 1.00 0.00 H new ATOM 0 HA CYS A 29 0.868 -2.065 1.637 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -1.666 -2.654 0.058 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -0.064 -3.253 -0.324 1.00 0.00 H new TER 398 CYS A 29