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 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= -1.33 K(o=-1.3,f=-0.0037) USER MOD Single : A 16 THR OG1 : rot 46:sc= 0.0571 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 -101:sc= -0.0217 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 1.329 0.000 0.000 1.00 0.00 N ATOM 2 CA SER A 1 2.094 0.002 -1.242 1.00 0.00 C ATOM 3 C SER A 1 2.412 -1.423 -1.686 1.00 0.00 C ATOM 4 O SER A 1 3.577 -1.804 -1.795 1.00 0.00 O ATOM 5 CB SER A 1 3.390 0.795 -1.066 1.00 0.00 C ATOM 6 OG SER A 1 3.876 1.261 -2.314 1.00 0.00 O ATOM 0 H1 SER A 1 1.124 0.980 0.283 1.00 0.00 H new ATOM 0 H3 SER A 1 1.881 -0.468 0.747 1.00 0.00 H new ATOM 0 HA SER A 1 1.488 0.478 -2.013 1.00 0.00 H new ATOM 0 HB2 SER A 1 3.215 1.641 -0.401 1.00 0.00 H new ATOM 0 HB3 SER A 1 4.143 0.166 -0.591 1.00 0.00 H new ATOM 0 HG SER A 1 4.704 1.766 -2.175 1.00 0.00 H new ATOM 12 N TRP A 2 1.368 -2.203 -1.940 1.00 0.00 N ATOM 13 CA TRP A 2 1.536 -3.586 -2.372 1.00 0.00 C ATOM 14 C TRP A 2 2.583 -3.689 -3.475 1.00 0.00 C ATOM 15 O TRP A 2 2.629 -2.875 -4.398 1.00 0.00 O ATOM 16 CB TRP A 2 0.203 -4.154 -2.863 1.00 0.00 C ATOM 17 CG TRP A 2 0.304 -5.566 -3.356 1.00 0.00 C ATOM 18 CD1 TRP A 2 -0.062 -6.697 -2.684 1.00 0.00 C ATOM 19 CD2 TRP A 2 0.806 -5.996 -4.626 1.00 0.00 C ATOM 20 NE1 TRP A 2 0.182 -7.804 -3.459 1.00 0.00 N ATOM 21 CE2 TRP A 2 0.714 -7.401 -4.655 1.00 0.00 C ATOM 22 CE3 TRP A 2 1.323 -5.331 -5.741 1.00 0.00 C ATOM 23 CZ2 TRP A 2 1.120 -8.150 -5.756 1.00 0.00 C ATOM 24 CZ3 TRP A 2 1.726 -6.076 -6.833 1.00 0.00 C ATOM 25 CH2 TRP A 2 1.622 -7.474 -6.835 1.00 0.00 C ATOM 0 H TRP A 2 0.397 -1.902 -1.855 1.00 0.00 H new ATOM 0 HA TRP A 2 1.878 -4.168 -1.517 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -0.523 -4.111 -2.051 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -0.179 -3.523 -3.666 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -0.482 -6.718 -1.689 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -0.003 -8.770 -3.188 1.00 0.00 H new ATOM 0 HE3 TRP A 2 1.406 -4.254 -5.749 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 1.042 -9.227 -5.759 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 2.128 -5.573 -7.700 1.00 0.00 H new ATOM 0 HH2 TRP A 2 1.944 -8.028 -7.704 1.00 0.00 H new ATOM 36 N PRO A 3 3.445 -4.712 -3.381 1.00 0.00 N ATOM 37 CA PRO A 3 3.401 -5.687 -2.287 1.00 0.00 C ATOM 38 C PRO A 3 3.822 -5.081 -0.953 1.00 0.00 C ATOM 39 O PRO A 3 3.242 -5.387 0.089 1.00 0.00 O ATOM 40 CB PRO A 3 4.400 -6.760 -2.727 1.00 0.00 C ATOM 41 CG PRO A 3 5.344 -6.049 -3.634 1.00 0.00 C ATOM 42 CD PRO A 3 4.531 -4.996 -4.335 1.00 0.00 C ATOM 0 HA PRO A 3 2.393 -6.067 -2.120 1.00 0.00 H new ATOM 0 HB2 PRO A 3 4.921 -7.190 -1.872 1.00 0.00 H new ATOM 0 HB3 PRO A 3 3.899 -7.580 -3.241 1.00 0.00 H new ATOM 0 HG2 PRO A 3 6.162 -5.600 -3.071 1.00 0.00 H new ATOM 0 HG3 PRO A 3 5.791 -6.738 -4.350 1.00 0.00 H new ATOM 0 HD2 PRO A 3 5.123 -4.106 -4.546 1.00 0.00 H new ATOM 0 HD3 PRO A 3 4.144 -5.355 -5.289 1.00 0.00 H new ATOM 50 N ILE A 4 4.834 -4.221 -0.993 1.00 0.00 N ATOM 51 CA ILE A 4 5.332 -3.571 0.214 1.00 0.00 C ATOM 52 C ILE A 4 4.184 -3.038 1.064 1.00 0.00 C ATOM 53 O ILE A 4 3.089 -2.785 0.561 1.00 0.00 O ATOM 54 CB ILE A 4 6.287 -2.412 -0.124 1.00 0.00 C ATOM 55 CG1 ILE A 4 7.352 -2.873 -1.121 1.00 0.00 C ATOM 56 CG2 ILE A 4 6.936 -1.874 1.142 1.00 0.00 C ATOM 57 CD1 ILE A 4 8.070 -4.135 -0.696 1.00 0.00 C ATOM 0 H ILE A 4 5.325 -3.958 -1.847 1.00 0.00 H new ATOM 0 HA ILE A 4 5.878 -4.327 0.778 1.00 0.00 H new ATOM 0 HB ILE A 4 5.711 -1.609 -0.583 1.00 0.00 H new ATOM 0 HG12 ILE A 4 6.883 -3.040 -2.090 1.00 0.00 H new ATOM 0 HG13 ILE A 4 8.083 -2.076 -1.254 1.00 0.00 H new ATOM 0 HG21 ILE A 4 7.608 -1.055 0.886 1.00 0.00 H new ATOM 0 HG22 ILE A 4 6.164 -1.511 1.821 1.00 0.00 H new ATOM 0 HG23 ILE A 4 7.501 -2.670 1.627 1.00 0.00 H new ATOM 0 HD11 ILE A 4 8.811 -4.404 -1.449 1.00 0.00 H new ATOM 0 HD12 ILE A 4 8.568 -3.966 0.259 1.00 0.00 H new ATOM 0 HD13 ILE A 4 7.349 -4.946 -0.591 1.00 0.00 H new ATOM 69 N CYS A 5 4.441 -2.869 2.357 1.00 0.00 N ATOM 70 CA CYS A 5 3.431 -2.364 3.279 1.00 0.00 C ATOM 71 C CYS A 5 3.906 -1.083 3.958 1.00 0.00 C ATOM 72 O CYS A 5 5.066 -0.970 4.356 1.00 0.00 O ATOM 73 CB CYS A 5 3.100 -3.421 4.334 1.00 0.00 C ATOM 74 SG CYS A 5 1.684 -4.484 3.904 1.00 0.00 S ATOM 0 H CYS A 5 5.341 -3.075 2.790 1.00 0.00 H new ATOM 0 HA CYS A 5 2.532 -2.138 2.706 1.00 0.00 H new ATOM 0 HB2 CYS A 5 3.977 -4.049 4.491 1.00 0.00 H new ATOM 0 HB3 CYS A 5 2.891 -2.922 5.280 1.00 0.00 H new ATOM 79 N LYS A 6 3.001 -0.118 4.087 1.00 0.00 N ATOM 80 CA LYS A 6 3.325 1.155 4.719 1.00 0.00 C ATOM 81 C LYS A 6 2.112 1.726 5.447 1.00 0.00 C ATOM 82 O LYS A 6 0.998 1.709 4.923 1.00 0.00 O ATOM 83 CB LYS A 6 3.822 2.156 3.673 1.00 0.00 C ATOM 84 CG LYS A 6 5.329 2.140 3.483 1.00 0.00 C ATOM 85 CD LYS A 6 5.717 1.512 2.155 1.00 0.00 C ATOM 86 CE LYS A 6 7.216 1.603 1.913 1.00 0.00 C ATOM 87 NZ LYS A 6 7.544 2.558 0.819 1.00 0.00 N ATOM 0 H LYS A 6 2.037 -0.194 3.762 1.00 0.00 H new ATOM 0 HA LYS A 6 4.115 0.978 5.449 1.00 0.00 H new ATOM 0 HB2 LYS A 6 3.342 1.940 2.719 1.00 0.00 H new ATOM 0 HB3 LYS A 6 3.512 3.159 3.966 1.00 0.00 H new ATOM 0 HG2 LYS A 6 5.713 3.159 3.531 1.00 0.00 H new ATOM 0 HG3 LYS A 6 5.794 1.585 4.298 1.00 0.00 H new ATOM 0 HD2 LYS A 6 5.408 0.467 2.141 1.00 0.00 H new ATOM 0 HD3 LYS A 6 5.186 2.012 1.345 1.00 0.00 H new ATOM 0 HE2 LYS A 6 7.714 1.917 2.831 1.00 0.00 H new ATOM 0 HE3 LYS A 6 7.604 0.616 1.662 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 8.575 2.592 0.685 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 7.090 2.245 -0.063 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 7.197 3.506 1.070 1.00 0.00 H new ATOM 101 N ARG A 7 2.336 2.230 6.656 1.00 0.00 N ATOM 102 CA ARG A 7 1.261 2.805 7.455 1.00 0.00 C ATOM 103 C ARG A 7 0.921 4.213 6.975 1.00 0.00 C ATOM 104 O ARG A 7 -0.102 4.429 6.327 1.00 0.00 O ATOM 105 CB ARG A 7 1.657 2.840 8.932 1.00 0.00 C ATOM 106 CG ARG A 7 0.690 3.625 9.804 1.00 0.00 C ATOM 107 CD ARG A 7 0.457 2.934 11.138 1.00 0.00 C ATOM 108 NE ARG A 7 -0.143 3.832 12.122 1.00 0.00 N ATOM 109 CZ ARG A 7 -0.297 3.520 13.404 1.00 0.00 C ATOM 110 NH1 ARG A 7 0.103 2.340 13.855 1.00 0.00 N ATOM 111 NH2 ARG A 7 -0.852 4.391 14.238 1.00 0.00 N ATOM 0 H ARG A 7 3.252 2.252 7.104 1.00 0.00 H new ATOM 0 HA ARG A 7 0.378 2.176 7.338 1.00 0.00 H new ATOM 0 HB2 ARG A 7 1.723 1.818 9.306 1.00 0.00 H new ATOM 0 HB3 ARG A 7 2.651 3.277 9.022 1.00 0.00 H new ATOM 0 HG2 ARG A 7 1.084 4.627 9.976 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -0.260 3.741 9.282 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -0.193 2.071 10.991 1.00 0.00 H new ATOM 0 HD3 ARG A 7 1.405 2.557 11.522 1.00 0.00 H new ATOM 0 HE ARG A 7 -0.461 4.749 11.807 1.00 0.00 H new ATOM 0 HH11 ARG A 7 0.530 1.668 13.217 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -0.017 2.103 14.840 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -1.161 5.301 13.895 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -0.970 4.151 15.222 1.00 0.00 H new ATOM 125 N ASN A 8 1.786 5.169 7.300 1.00 0.00 N ATOM 126 CA ASN A 8 1.577 6.556 6.903 1.00 0.00 C ATOM 127 C ASN A 8 2.379 6.890 5.648 1.00 0.00 C ATOM 128 O ASN A 8 2.694 8.051 5.391 1.00 0.00 O ATOM 129 CB ASN A 8 1.974 7.499 8.041 1.00 0.00 C ATOM 130 CG ASN A 8 0.801 7.850 8.936 1.00 0.00 C ATOM 131 OD1 ASN A 8 0.608 9.010 9.299 1.00 0.00 O ATOM 132 ND2 ASN A 8 0.012 6.845 9.297 1.00 0.00 N ATOM 0 H ASN A 8 2.638 5.008 7.837 1.00 0.00 H new ATOM 0 HA ASN A 8 0.518 6.689 6.682 1.00 0.00 H new ATOM 0 HB2 ASN A 8 2.757 7.033 8.639 1.00 0.00 H new ATOM 0 HB3 ASN A 8 2.394 8.413 7.622 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -0.793 7.019 9.899 1.00 0.00 H new ATOM 0 HD22 ASN A 8 0.210 5.899 8.972 1.00 0.00 H new ATOM 139 N GLY A 9 2.704 5.862 4.870 1.00 0.00 N ATOM 140 CA GLY A 9 3.466 6.067 3.651 1.00 0.00 C ATOM 141 C GLY A 9 4.959 5.927 3.870 1.00 0.00 C ATOM 142 O GLY A 9 5.760 6.388 3.055 1.00 0.00 O ATOM 0 H GLY A 9 2.454 4.892 5.061 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.143 5.347 2.899 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.252 7.060 3.255 1.00 0.00 H new ATOM 146 N LEU A 10 5.336 5.291 4.974 1.00 0.00 N ATOM 147 CA LEU A 10 6.745 5.093 5.299 1.00 0.00 C ATOM 148 C LEU A 10 7.018 3.639 5.673 1.00 0.00 C ATOM 149 O LEU A 10 6.140 2.920 6.151 1.00 0.00 O ATOM 150 CB LEU A 10 7.157 6.013 6.449 1.00 0.00 C ATOM 151 CG LEU A 10 6.878 7.503 6.249 1.00 0.00 C ATOM 152 CD1 LEU A 10 6.387 8.132 7.544 1.00 0.00 C ATOM 153 CD2 LEU A 10 8.124 8.217 5.746 1.00 0.00 C ATOM 0 H LEU A 10 4.687 4.904 5.659 1.00 0.00 H new ATOM 0 HA LEU A 10 7.335 5.339 4.416 1.00 0.00 H new ATOM 0 HB2 LEU A 10 6.642 5.685 7.352 1.00 0.00 H new ATOM 0 HB3 LEU A 10 8.225 5.884 6.626 1.00 0.00 H new ATOM 0 HG LEU A 10 6.096 7.609 5.498 1.00 0.00 H new ATOM 0 HD11 LEU A 10 6.194 9.193 7.383 1.00 0.00 H new ATOM 0 HD12 LEU A 10 5.468 7.640 7.862 1.00 0.00 H new ATOM 0 HD13 LEU A 10 7.147 8.015 8.316 1.00 0.00 H new ATOM 0 HD21 LEU A 10 7.906 9.276 5.610 1.00 0.00 H new ATOM 0 HD22 LEU A 10 8.928 8.103 6.473 1.00 0.00 H new ATOM 0 HD23 LEU A 10 8.432 7.784 4.794 1.00 0.00 H new ATOM 165 N PRO A 11 8.264 3.195 5.452 1.00 0.00 N ATOM 166 CA PRO A 11 8.683 1.825 5.761 1.00 0.00 C ATOM 167 C PRO A 11 8.751 1.564 7.262 1.00 0.00 C ATOM 168 O PRO A 11 9.835 1.486 7.841 1.00 0.00 O ATOM 169 CB PRO A 11 10.078 1.731 5.139 1.00 0.00 C ATOM 170 CG PRO A 11 10.573 3.136 5.106 1.00 0.00 C ATOM 171 CD PRO A 11 9.361 3.997 4.884 1.00 0.00 C ATOM 0 HA PRO A 11 7.979 1.087 5.376 1.00 0.00 H new ATOM 0 HB2 PRO A 11 10.734 1.094 5.732 1.00 0.00 H new ATOM 0 HB3 PRO A 11 10.037 1.302 4.138 1.00 0.00 H new ATOM 0 HG2 PRO A 11 11.071 3.396 6.040 1.00 0.00 H new ATOM 0 HG3 PRO A 11 11.302 3.274 4.307 1.00 0.00 H new ATOM 0 HD2 PRO A 11 9.455 4.961 5.385 1.00 0.00 H new ATOM 0 HD3 PRO A 11 9.202 4.202 3.825 1.00 0.00 H new ATOM 179 N VAL A 12 7.586 1.431 7.888 1.00 0.00 N ATOM 180 CA VAL A 12 7.513 1.177 9.322 1.00 0.00 C ATOM 181 C VAL A 12 6.931 -0.203 9.608 1.00 0.00 C ATOM 182 O VAL A 12 7.236 -0.818 10.630 1.00 0.00 O ATOM 183 CB VAL A 12 6.659 2.240 10.038 1.00 0.00 C ATOM 184 CG1 VAL A 12 7.190 3.636 9.749 1.00 0.00 C ATOM 185 CG2 VAL A 12 5.200 2.119 9.622 1.00 0.00 C ATOM 0 H VAL A 12 6.680 1.495 7.424 1.00 0.00 H new ATOM 0 HA VAL A 12 8.533 1.224 9.703 1.00 0.00 H new ATOM 0 HB VAL A 12 6.723 2.069 11.113 1.00 0.00 H new ATOM 0 HG11 VAL A 12 6.574 4.373 10.263 1.00 0.00 H new ATOM 0 HG12 VAL A 12 8.219 3.714 10.101 1.00 0.00 H new ATOM 0 HG13 VAL A 12 7.158 3.822 8.675 1.00 0.00 H new ATOM 0 HG21 VAL A 12 4.611 2.877 10.137 1.00 0.00 H new ATOM 0 HG22 VAL A 12 5.116 2.264 8.545 1.00 0.00 H new ATOM 0 HG23 VAL A 12 4.827 1.129 9.886 1.00 0.00 H new ATOM 195 N CYS A 13 6.093 -0.685 8.697 1.00 0.00 N ATOM 196 CA CYS A 13 5.467 -1.993 8.849 1.00 0.00 C ATOM 197 C CYS A 13 6.482 -3.111 8.623 1.00 0.00 C ATOM 198 O CYS A 13 6.423 -4.157 9.268 1.00 0.00 O ATOM 199 CB CYS A 13 4.302 -2.142 7.869 1.00 0.00 C ATOM 200 SG CYS A 13 3.198 -0.694 7.802 1.00 0.00 S ATOM 0 H CYS A 13 5.831 -0.189 7.845 1.00 0.00 H new ATOM 0 HA CYS A 13 5.088 -2.070 9.868 1.00 0.00 H new ATOM 0 HB2 CYS A 13 4.701 -2.328 6.872 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.717 -3.019 8.147 1.00 0.00 H new ATOM 205 N GLY A 14 7.412 -2.880 7.702 1.00 0.00 N ATOM 206 CA GLY A 14 8.426 -3.876 7.407 1.00 0.00 C ATOM 207 C GLY A 14 7.830 -5.224 7.055 1.00 0.00 C ATOM 208 O GLY A 14 8.229 -6.249 7.608 1.00 0.00 O ATOM 0 H GLY A 14 7.482 -2.022 7.155 1.00 0.00 H new ATOM 0 HA2 GLY A 14 9.043 -3.528 6.579 1.00 0.00 H new ATOM 0 HA3 GLY A 14 9.083 -3.987 8.269 1.00 0.00 H new ATOM 212 N GLU A 15 6.871 -5.224 6.134 1.00 0.00 N ATOM 213 CA GLU A 15 6.218 -6.458 5.713 1.00 0.00 C ATOM 214 C GLU A 15 5.769 -6.365 4.257 1.00 0.00 C ATOM 215 O GLU A 15 5.730 -5.281 3.674 1.00 0.00 O ATOM 216 CB GLU A 15 5.016 -6.757 6.610 1.00 0.00 C ATOM 217 CG GLU A 15 3.817 -5.863 6.340 1.00 0.00 C ATOM 218 CD GLU A 15 2.742 -5.991 7.402 1.00 0.00 C ATOM 219 OE1 GLU A 15 2.345 -7.135 7.708 1.00 0.00 O ATOM 220 OE2 GLU A 15 2.299 -4.948 7.927 1.00 0.00 O ATOM 0 H GLU A 15 6.530 -4.385 5.666 1.00 0.00 H new ATOM 0 HA GLU A 15 6.940 -7.270 5.803 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.721 -7.797 6.473 1.00 0.00 H new ATOM 0 HB3 GLU A 15 5.315 -6.645 7.652 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.147 -4.826 6.286 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.393 -6.114 5.368 1.00 0.00 H new ATOM 227 N THR A 16 5.432 -7.512 3.674 1.00 0.00 N ATOM 228 CA THR A 16 4.988 -7.562 2.287 1.00 0.00 C ATOM 229 C THR A 16 3.683 -8.339 2.155 1.00 0.00 C ATOM 230 O THR A 16 3.645 -9.550 2.376 1.00 0.00 O ATOM 231 CB THR A 16 6.052 -8.209 1.380 1.00 0.00 C ATOM 232 OG1 THR A 16 6.613 -9.358 2.025 1.00 0.00 O ATOM 233 CG2 THR A 16 7.156 -7.217 1.048 1.00 0.00 C ATOM 0 H THR A 16 5.458 -8.418 4.141 1.00 0.00 H new ATOM 0 HA THR A 16 4.828 -6.532 1.969 1.00 0.00 H new ATOM 0 HB THR A 16 5.569 -8.514 0.452 1.00 0.00 H new ATOM 0 HG1 THR A 16 5.894 -9.901 2.410 1.00 0.00 H new ATOM 0 HG21 THR A 16 7.895 -7.697 0.407 1.00 0.00 H new ATOM 0 HG22 THR A 16 6.730 -6.358 0.530 1.00 0.00 H new ATOM 0 HG23 THR A 16 7.635 -6.885 1.969 1.00 0.00 H new ATOM 241 N CYS A 17 2.615 -7.636 1.793 1.00 0.00 N ATOM 242 CA CYS A 17 1.308 -8.260 1.631 1.00 0.00 C ATOM 243 C CYS A 17 1.147 -8.831 0.225 1.00 0.00 C ATOM 244 O CYS A 17 1.512 -8.191 -0.763 1.00 0.00 O ATOM 245 CB CYS A 17 0.197 -7.245 1.911 1.00 0.00 C ATOM 246 SG CYS A 17 0.249 -5.772 0.840 1.00 0.00 S ATOM 0 H CYS A 17 2.629 -6.633 1.606 1.00 0.00 H new ATOM 0 HA CYS A 17 1.233 -9.079 2.347 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.768 -7.736 1.789 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.264 -6.927 2.952 1.00 0.00 H new ATOM 251 N THR A 18 0.599 -10.039 0.142 1.00 0.00 N ATOM 252 CA THR A 18 0.391 -10.697 -1.142 1.00 0.00 C ATOM 253 C THR A 18 -1.081 -11.031 -1.357 1.00 0.00 C ATOM 254 O THR A 18 -1.420 -11.900 -2.161 1.00 0.00 O ATOM 255 CB THR A 18 1.220 -11.990 -1.251 1.00 0.00 C ATOM 256 OG1 THR A 18 1.272 -12.648 0.020 1.00 0.00 O ATOM 257 CG2 THR A 18 2.632 -11.689 -1.730 1.00 0.00 C ATOM 0 H THR A 18 0.291 -10.582 0.949 1.00 0.00 H new ATOM 0 HA THR A 18 0.718 -9.998 -1.912 1.00 0.00 H new ATOM 0 HB THR A 18 0.738 -12.644 -1.978 1.00 0.00 H new ATOM 0 HG1 THR A 18 1.800 -13.470 -0.059 1.00 0.00 H new ATOM 0 HG21 THR A 18 3.198 -12.618 -1.799 1.00 0.00 H new ATOM 0 HG22 THR A 18 2.590 -11.215 -2.711 1.00 0.00 H new ATOM 0 HG23 THR A 18 3.121 -11.018 -1.024 1.00 0.00 H new ATOM 265 N LEU A 19 -1.952 -10.335 -0.634 1.00 0.00 N ATOM 266 CA LEU A 19 -3.389 -10.557 -0.746 1.00 0.00 C ATOM 267 C LEU A 19 -4.147 -9.233 -0.745 1.00 0.00 C ATOM 268 O LEU A 19 -5.356 -9.199 -0.522 1.00 0.00 O ATOM 269 CB LEU A 19 -3.880 -11.440 0.403 1.00 0.00 C ATOM 270 CG LEU A 19 -2.922 -11.598 1.584 1.00 0.00 C ATOM 271 CD1 LEU A 19 -2.733 -10.269 2.300 1.00 0.00 C ATOM 272 CD2 LEU A 19 -3.435 -12.657 2.549 1.00 0.00 C ATOM 0 H LEU A 19 -1.688 -9.612 0.036 1.00 0.00 H new ATOM 0 HA LEU A 19 -3.580 -11.063 -1.692 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -4.819 -11.029 0.775 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -4.101 -12.430 0.005 1.00 0.00 H new ATOM 0 HG LEU A 19 -1.954 -11.922 1.201 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -2.048 -10.401 3.138 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.320 -9.537 1.606 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -3.695 -9.915 2.670 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -2.741 -12.756 3.383 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -4.415 -12.362 2.925 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -3.518 -13.612 2.031 1.00 0.00 H new ATOM 284 N GLY A 20 -3.426 -8.145 -0.998 1.00 0.00 N ATOM 285 CA GLY A 20 -4.047 -6.833 -1.023 1.00 0.00 C ATOM 286 C GLY A 20 -4.412 -6.338 0.362 1.00 0.00 C ATOM 287 O GLY A 20 -5.462 -5.724 0.555 1.00 0.00 O ATOM 0 H GLY A 20 -2.423 -8.148 -1.186 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -3.367 -6.122 -1.492 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -4.945 -6.871 -1.640 1.00 0.00 H new ATOM 291 N THR A 21 -3.543 -6.605 1.333 1.00 0.00 N ATOM 292 CA THR A 21 -3.780 -6.185 2.708 1.00 0.00 C ATOM 293 C THR A 21 -2.626 -6.596 3.615 1.00 0.00 C ATOM 294 O THR A 21 -2.172 -7.740 3.580 1.00 0.00 O ATOM 295 CB THR A 21 -5.089 -6.781 3.260 1.00 0.00 C ATOM 296 OG1 THR A 21 -5.235 -6.445 4.644 1.00 0.00 O ATOM 297 CG2 THR A 21 -5.106 -8.294 3.096 1.00 0.00 C ATOM 0 H THR A 21 -2.668 -7.111 1.192 1.00 0.00 H new ATOM 0 HA THR A 21 -3.861 -5.098 2.697 1.00 0.00 H new ATOM 0 HB THR A 21 -5.921 -6.360 2.695 1.00 0.00 H new ATOM 0 HG1 THR A 21 -6.070 -6.826 4.987 1.00 0.00 H new ATOM 0 HG21 THR A 21 -6.040 -8.693 3.493 1.00 0.00 H new ATOM 0 HG22 THR A 21 -5.024 -8.546 2.039 1.00 0.00 H new ATOM 0 HG23 THR A 21 -4.266 -8.728 3.639 1.00 0.00 H new ATOM 305 N CYS A 22 -2.154 -5.656 4.427 1.00 0.00 N ATOM 306 CA CYS A 22 -1.053 -5.919 5.344 1.00 0.00 C ATOM 307 C CYS A 22 -1.463 -6.932 6.410 1.00 0.00 C ATOM 308 O CYS A 22 -2.619 -6.973 6.830 1.00 0.00 O ATOM 309 CB CYS A 22 -0.593 -4.620 6.009 1.00 0.00 C ATOM 310 SG CYS A 22 0.143 -3.416 4.857 1.00 0.00 S ATOM 0 H CYS A 22 -2.518 -4.704 4.468 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.227 -6.337 4.769 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.445 -4.157 6.506 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.136 -4.859 6.783 1.00 0.00 H new ATOM 315 N SER A 23 -0.506 -7.746 6.844 1.00 0.00 N ATOM 316 CA SER A 23 -0.767 -8.760 7.859 1.00 0.00 C ATOM 317 C SER A 23 -1.142 -8.114 9.189 1.00 0.00 C ATOM 318 O SER A 23 -1.838 -8.713 10.010 1.00 0.00 O ATOM 319 CB SER A 23 0.459 -9.657 8.042 1.00 0.00 C ATOM 320 OG SER A 23 0.077 -10.989 8.339 1.00 0.00 O ATOM 0 H SER A 23 0.457 -7.723 6.509 1.00 0.00 H new ATOM 0 HA SER A 23 -1.606 -9.368 7.521 1.00 0.00 H new ATOM 0 HB2 SER A 23 1.063 -9.642 7.135 1.00 0.00 H new ATOM 0 HB3 SER A 23 1.083 -9.266 8.846 1.00 0.00 H new ATOM 0 HG SER A 23 0.878 -11.542 8.450 1.00 0.00 H new ATOM 326 N THR A 24 -0.674 -6.887 9.397 1.00 0.00 N ATOM 327 CA THR A 24 -0.958 -6.159 10.627 1.00 0.00 C ATOM 328 C THR A 24 -2.277 -5.402 10.526 1.00 0.00 C ATOM 329 O THR A 24 -2.932 -5.415 9.484 1.00 0.00 O ATOM 330 CB THR A 24 0.168 -5.162 10.962 1.00 0.00 C ATOM 331 OG1 THR A 24 -0.004 -4.657 12.291 1.00 0.00 O ATOM 332 CG2 THR A 24 0.180 -4.007 9.972 1.00 0.00 C ATOM 0 H THR A 24 -0.096 -6.377 8.729 1.00 0.00 H new ATOM 0 HA THR A 24 -1.027 -6.900 11.424 1.00 0.00 H new ATOM 0 HB THR A 24 1.121 -5.687 10.894 1.00 0.00 H new ATOM 0 HG1 THR A 24 -0.402 -3.762 12.252 1.00 0.00 H new ATOM 0 HG21 THR A 24 0.983 -3.316 10.229 1.00 0.00 H new ATOM 0 HG22 THR A 24 0.341 -4.392 8.965 1.00 0.00 H new ATOM 0 HG23 THR A 24 -0.775 -3.484 10.012 1.00 0.00 H new ATOM 340 N GLN A 25 -2.661 -4.743 11.615 1.00 0.00 N ATOM 341 CA GLN A 25 -3.903 -3.980 11.647 1.00 0.00 C ATOM 342 C GLN A 25 -3.623 -2.491 11.820 1.00 0.00 C ATOM 343 O GLN A 25 -3.494 -1.999 12.940 1.00 0.00 O ATOM 344 CB GLN A 25 -4.802 -4.477 12.781 1.00 0.00 C ATOM 345 CG GLN A 25 -6.108 -5.086 12.299 1.00 0.00 C ATOM 346 CD GLN A 25 -7.311 -4.566 13.062 1.00 0.00 C ATOM 347 OE1 GLN A 25 -8.152 -3.857 12.509 1.00 0.00 O ATOM 348 NE2 GLN A 25 -7.399 -4.917 14.340 1.00 0.00 N ATOM 0 H GLN A 25 -2.130 -4.722 12.486 1.00 0.00 H new ATOM 0 HA GLN A 25 -4.415 -4.127 10.696 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -4.259 -5.219 13.366 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -5.024 -3.645 13.449 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -6.235 -4.871 11.238 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -6.059 -6.170 12.401 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -6.679 -5.506 14.758 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -8.187 -4.597 14.904 1.00 0.00 H new ATOM 357 N GLY A 26 -3.530 -1.778 10.702 1.00 0.00 N ATOM 358 CA GLY A 26 -3.265 -0.352 10.751 1.00 0.00 C ATOM 359 C GLY A 26 -2.412 0.120 9.590 1.00 0.00 C ATOM 360 O GLY A 26 -2.342 1.317 9.307 1.00 0.00 O ATOM 0 H GLY A 26 -3.633 -2.162 9.763 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -4.210 0.190 10.747 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -2.763 -0.111 11.688 1.00 0.00 H new ATOM 364 N CYS A 27 -1.759 -0.821 8.917 1.00 0.00 N ATOM 365 CA CYS A 27 -0.905 -0.496 7.781 1.00 0.00 C ATOM 366 C CYS A 27 -1.692 -0.547 6.475 1.00 0.00 C ATOM 367 O CYS A 27 -2.780 -1.122 6.414 1.00 0.00 O ATOM 368 CB CYS A 27 0.279 -1.463 7.714 1.00 0.00 C ATOM 369 SG CYS A 27 1.597 -1.110 8.922 1.00 0.00 S ATOM 0 H CYS A 27 -1.805 -1.816 9.139 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.531 0.518 7.919 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.085 -2.478 7.875 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.703 -1.432 6.710 1.00 0.00 H new ATOM 374 N THR A 28 -1.135 0.059 5.431 1.00 0.00 N ATOM 375 CA THR A 28 -1.785 0.084 4.126 1.00 0.00 C ATOM 376 C THR A 28 -0.794 -0.236 3.013 1.00 0.00 C ATOM 377 O THR A 28 0.167 0.502 2.793 1.00 0.00 O ATOM 378 CB THR A 28 -2.430 1.454 3.846 1.00 0.00 C ATOM 379 OG1 THR A 28 -2.371 2.272 5.020 1.00 0.00 O ATOM 380 CG2 THR A 28 -3.878 1.291 3.408 1.00 0.00 C ATOM 0 H THR A 28 -0.236 0.539 5.464 1.00 0.00 H new ATOM 0 HA THR A 28 -2.564 -0.678 4.146 1.00 0.00 H new ATOM 0 HB THR A 28 -1.875 1.934 3.040 1.00 0.00 H new ATOM 0 HG1 THR A 28 -2.782 3.142 4.833 1.00 0.00 H new ATOM 0 HG21 THR A 28 -4.313 2.272 3.216 1.00 0.00 H new ATOM 0 HG22 THR A 28 -3.918 0.692 2.498 1.00 0.00 H new ATOM 0 HG23 THR A 28 -4.442 0.792 4.196 1.00 0.00 H new ATOM 388 N CYS A 29 -1.034 -1.339 2.312 1.00 0.00 N ATOM 389 CA CYS A 29 -0.163 -1.756 1.220 1.00 0.00 C ATOM 390 C CYS A 29 0.064 -0.612 0.237 1.00 0.00 C ATOM 391 O CYS A 29 -0.774 -0.345 -0.624 1.00 0.00 O ATOM 392 CB CYS A 29 -0.766 -2.958 0.490 1.00 0.00 C ATOM 393 SG CYS A 29 -1.035 -4.414 1.551 1.00 0.00 S ATOM 0 H CYS A 29 -1.825 -1.960 2.481 1.00 0.00 H new ATOM 0 HA CYS A 29 0.799 -2.042 1.645 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -1.718 -2.662 0.050 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -0.108 -3.238 -0.332 1.00 0.00 H new