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+ -160:sc= 0 (180deg=-0.105) 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= -1.68 K(o=-1.7,f=-0.25) USER MOD Single : A 16 THR OG1 : rot 43:sc= 0.577 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= 0.0334 USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 28 THR OG1 : rot -53:sc= 0.564 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 1.108 -0.069 -0.146 1.00 0.00 N ATOM 2 CA SER A 1 1.993 -0.051 -1.304 1.00 0.00 C ATOM 3 C SER A 1 2.340 -1.470 -1.745 1.00 0.00 C ATOM 4 O SER A 1 3.512 -1.826 -1.863 1.00 0.00 O ATOM 5 CB SER A 1 3.274 0.722 -0.982 1.00 0.00 C ATOM 6 OG SER A 1 3.903 1.183 -2.165 1.00 0.00 O ATOM 0 H1 SER A 1 0.620 0.846 -0.068 1.00 0.00 H new ATOM 0 H3 SER A 1 1.666 -0.238 0.715 1.00 0.00 H new ATOM 0 HA SER A 1 1.471 0.448 -2.121 1.00 0.00 H new ATOM 0 HB2 SER A 1 3.039 1.569 -0.338 1.00 0.00 H new ATOM 0 HB3 SER A 1 3.960 0.081 -0.428 1.00 0.00 H new ATOM 0 HG SER A 1 4.718 1.675 -1.932 1.00 0.00 H new ATOM 12 N TRP A 2 1.312 -2.275 -1.987 1.00 0.00 N ATOM 13 CA TRP A 2 1.507 -3.656 -2.416 1.00 0.00 C ATOM 14 C TRP A 2 2.550 -3.740 -3.524 1.00 0.00 C ATOM 15 O TRP A 2 2.576 -2.926 -4.448 1.00 0.00 O ATOM 16 CB TRP A 2 0.183 -4.253 -2.897 1.00 0.00 C ATOM 17 CG TRP A 2 0.314 -5.661 -3.395 1.00 0.00 C ATOM 18 CD1 TRP A 2 -0.024 -6.802 -2.726 1.00 0.00 C ATOM 19 CD2 TRP A 2 0.820 -6.076 -4.669 1.00 0.00 C ATOM 20 NE1 TRP A 2 0.241 -7.901 -3.506 1.00 0.00 N ATOM 21 CE2 TRP A 2 0.759 -7.483 -4.703 1.00 0.00 C ATOM 22 CE3 TRP A 2 1.318 -5.396 -5.784 1.00 0.00 C ATOM 23 CZ2 TRP A 2 1.178 -8.219 -5.808 1.00 0.00 C ATOM 24 CZ3 TRP A 2 1.733 -6.128 -6.879 1.00 0.00 C ATOM 25 CH2 TRP A 2 1.661 -7.528 -6.886 1.00 0.00 C ATOM 0 H TRP A 2 0.335 -1.996 -1.894 1.00 0.00 H new ATOM 0 HA TRP A 2 1.867 -4.229 -1.561 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -0.537 -4.230 -2.079 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -0.221 -3.629 -3.694 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -0.439 -6.836 -1.729 1.00 0.00 H new ATOM 0 HE1 TRP A 2 0.078 -8.871 -3.237 1.00 0.00 H new ATOM 0 HE3 TRP A 2 1.377 -4.318 -5.789 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 1.124 -9.298 -5.814 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 2.120 -5.613 -7.746 1.00 0.00 H new ATOM 0 HH2 TRP A 2 1.993 -8.071 -7.758 1.00 0.00 H new ATOM 36 N PRO A 3 3.432 -4.746 -3.433 1.00 0.00 N ATOM 37 CA PRO A 3 3.412 -5.720 -2.337 1.00 0.00 C ATOM 38 C PRO A 3 3.828 -5.104 -1.006 1.00 0.00 C ATOM 39 O PRO A 3 3.218 -5.370 0.030 1.00 0.00 O ATOM 40 CB PRO A 3 4.429 -6.774 -2.781 1.00 0.00 C ATOM 41 CG PRO A 3 5.355 -6.047 -3.694 1.00 0.00 C ATOM 42 CD PRO A 3 4.518 -5.010 -4.392 1.00 0.00 C ATOM 0 HA PRO A 3 2.412 -6.119 -2.164 1.00 0.00 H new ATOM 0 HB2 PRO A 3 4.963 -7.193 -1.928 1.00 0.00 H new ATOM 0 HB3 PRO A 3 3.941 -7.604 -3.291 1.00 0.00 H new ATOM 0 HG2 PRO A 3 6.168 -5.582 -3.136 1.00 0.00 H new ATOM 0 HG3 PRO A 3 5.811 -6.729 -4.412 1.00 0.00 H new ATOM 0 HD2 PRO A 3 5.092 -4.109 -4.607 1.00 0.00 H new ATOM 0 HD3 PRO A 3 4.133 -5.378 -5.343 1.00 0.00 H new ATOM 50 N ILE A 4 4.870 -4.280 -1.041 1.00 0.00 N ATOM 51 CA ILE A 4 5.366 -3.625 0.162 1.00 0.00 C ATOM 52 C ILE A 4 4.219 -3.068 0.999 1.00 0.00 C ATOM 53 O ILE A 4 3.129 -2.813 0.485 1.00 0.00 O ATOM 54 CB ILE A 4 6.339 -2.481 -0.179 1.00 0.00 C ATOM 55 CG1 ILE A 4 7.409 -2.968 -1.159 1.00 0.00 C ATOM 56 CG2 ILE A 4 6.982 -1.936 1.088 1.00 0.00 C ATOM 57 CD1 ILE A 4 8.106 -4.233 -0.713 1.00 0.00 C ATOM 0 H ILE A 4 5.387 -4.050 -1.890 1.00 0.00 H new ATOM 0 HA ILE A 4 5.897 -4.384 0.737 1.00 0.00 H new ATOM 0 HB ILE A 4 5.778 -1.676 -0.653 1.00 0.00 H new ATOM 0 HG12 ILE A 4 6.948 -3.141 -2.131 1.00 0.00 H new ATOM 0 HG13 ILE A 4 8.152 -2.182 -1.293 1.00 0.00 H new ATOM 0 HG21 ILE A 4 7.667 -1.128 0.830 1.00 0.00 H new ATOM 0 HG22 ILE A 4 6.208 -1.556 1.755 1.00 0.00 H new ATOM 0 HG23 ILE A 4 7.533 -2.733 1.588 1.00 0.00 H new ATOM 0 HD11 ILE A 4 8.851 -4.519 -1.456 1.00 0.00 H new ATOM 0 HD12 ILE A 4 8.597 -4.060 0.245 1.00 0.00 H new ATOM 0 HD13 ILE A 4 7.374 -5.033 -0.606 1.00 0.00 H new ATOM 69 N CYS A 5 4.472 -2.881 2.290 1.00 0.00 N ATOM 70 CA CYS A 5 3.461 -2.353 3.198 1.00 0.00 C ATOM 71 C CYS A 5 3.951 -1.075 3.873 1.00 0.00 C ATOM 72 O CYS A 5 5.138 -0.930 4.168 1.00 0.00 O ATOM 73 CB CYS A 5 3.102 -3.397 4.257 1.00 0.00 C ATOM 74 SG CYS A 5 1.658 -4.422 3.832 1.00 0.00 S ATOM 0 H CYS A 5 5.368 -3.087 2.731 1.00 0.00 H new ATOM 0 HA CYS A 5 2.571 -2.117 2.614 1.00 0.00 H new ATOM 0 HB2 CYS A 5 3.962 -4.048 4.416 1.00 0.00 H new ATOM 0 HB3 CYS A 5 2.908 -2.889 5.202 1.00 0.00 H new ATOM 79 N LYS A 6 3.028 -0.151 4.117 1.00 0.00 N ATOM 80 CA LYS A 6 3.364 1.115 4.758 1.00 0.00 C ATOM 81 C LYS A 6 2.155 1.692 5.488 1.00 0.00 C ATOM 82 O LYS A 6 1.044 1.702 4.957 1.00 0.00 O ATOM 83 CB LYS A 6 3.873 2.118 3.720 1.00 0.00 C ATOM 84 CG LYS A 6 5.379 2.083 3.529 1.00 0.00 C ATOM 85 CD LYS A 6 5.761 1.384 2.236 1.00 0.00 C ATOM 86 CE LYS A 6 7.264 1.425 2.003 1.00 0.00 C ATOM 87 NZ LYS A 6 7.694 2.706 1.378 1.00 0.00 N ATOM 0 H LYS A 6 2.041 -0.255 3.881 1.00 0.00 H new ATOM 0 HA LYS A 6 4.152 0.926 5.487 1.00 0.00 H new ATOM 0 HB2 LYS A 6 3.389 1.916 2.764 1.00 0.00 H new ATOM 0 HB3 LYS A 6 3.577 3.123 4.022 1.00 0.00 H new ATOM 0 HG2 LYS A 6 5.770 3.101 3.523 1.00 0.00 H new ATOM 0 HG3 LYS A 6 5.842 1.569 4.372 1.00 0.00 H new ATOM 0 HD2 LYS A 6 5.425 0.348 2.268 1.00 0.00 H new ATOM 0 HD3 LYS A 6 5.249 1.859 1.399 1.00 0.00 H new ATOM 0 HE2 LYS A 6 7.782 1.292 2.953 1.00 0.00 H new ATOM 0 HE3 LYS A 6 7.555 0.593 1.362 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 8.724 2.694 1.236 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 7.219 2.821 0.460 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 7.440 3.499 2.001 1.00 0.00 H new ATOM 101 N ARG A 7 2.379 2.174 6.706 1.00 0.00 N ATOM 102 CA ARG A 7 1.307 2.754 7.507 1.00 0.00 C ATOM 103 C ARG A 7 0.972 4.163 7.029 1.00 0.00 C ATOM 104 O ARG A 7 -0.113 4.410 6.506 1.00 0.00 O ATOM 105 CB ARG A 7 1.706 2.786 8.984 1.00 0.00 C ATOM 106 CG ARG A 7 0.655 3.412 9.885 1.00 0.00 C ATOM 107 CD ARG A 7 -0.070 2.360 10.710 1.00 0.00 C ATOM 108 NE ARG A 7 -1.168 2.932 11.484 1.00 0.00 N ATOM 109 CZ ARG A 7 -1.684 2.357 12.564 1.00 0.00 C ATOM 110 NH1 ARG A 7 -1.204 1.199 12.996 1.00 0.00 N ATOM 111 NH2 ARG A 7 -2.683 2.940 13.215 1.00 0.00 N ATOM 0 H ARG A 7 3.292 2.175 7.160 1.00 0.00 H new ATOM 0 HA ARG A 7 0.421 2.130 7.390 1.00 0.00 H new ATOM 0 HB2 ARG A 7 1.902 1.768 9.321 1.00 0.00 H new ATOM 0 HB3 ARG A 7 2.638 3.341 9.088 1.00 0.00 H new ATOM 0 HG2 ARG A 7 1.128 4.135 10.550 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -0.066 3.961 9.279 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -0.458 1.585 10.049 1.00 0.00 H new ATOM 0 HD3 ARG A 7 0.637 1.878 11.385 1.00 0.00 H new ATOM 0 HE ARG A 7 -1.560 3.822 11.178 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -0.436 0.748 12.498 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -1.602 0.760 13.826 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -3.055 3.831 12.886 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -3.078 2.497 14.044 1.00 0.00 H new ATOM 125 N ASN A 8 1.913 5.084 7.214 1.00 0.00 N ATOM 126 CA ASN A 8 1.717 6.470 6.802 1.00 0.00 C ATOM 127 C ASN A 8 2.584 6.806 5.593 1.00 0.00 C ATOM 128 O ASN A 8 3.106 7.914 5.479 1.00 0.00 O ATOM 129 CB ASN A 8 2.044 7.418 7.958 1.00 0.00 C ATOM 130 CG ASN A 8 0.953 7.444 9.010 1.00 0.00 C ATOM 131 OD1 ASN A 8 0.124 8.354 9.038 1.00 0.00 O ATOM 132 ND2 ASN A 8 0.949 6.444 9.884 1.00 0.00 N ATOM 0 H ASN A 8 2.818 4.896 7.646 1.00 0.00 H new ATOM 0 HA ASN A 8 0.671 6.596 6.522 1.00 0.00 H new ATOM 0 HB2 ASN A 8 2.983 7.113 8.420 1.00 0.00 H new ATOM 0 HB3 ASN A 8 2.193 8.425 7.568 1.00 0.00 H new ATOM 0 HD21 ASN A 8 0.239 6.409 10.616 1.00 0.00 H new ATOM 0 HD22 ASN A 8 1.655 5.711 9.823 1.00 0.00 H new ATOM 139 N GLY A 9 2.732 5.840 4.691 1.00 0.00 N ATOM 140 CA GLY A 9 3.536 6.053 3.501 1.00 0.00 C ATOM 141 C GLY A 9 5.022 5.936 3.777 1.00 0.00 C ATOM 142 O GLY A 9 5.845 6.441 3.013 1.00 0.00 O ATOM 0 H GLY A 9 2.310 4.914 4.763 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.253 5.326 2.740 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.322 7.041 3.094 1.00 0.00 H new ATOM 146 N LEU A 10 5.368 5.270 4.873 1.00 0.00 N ATOM 147 CA LEU A 10 6.766 5.090 5.250 1.00 0.00 C ATOM 148 C LEU A 10 7.030 3.654 5.692 1.00 0.00 C ATOM 149 O LEU A 10 6.141 2.955 6.179 1.00 0.00 O ATOM 150 CB LEU A 10 7.141 6.058 6.374 1.00 0.00 C ATOM 151 CG LEU A 10 6.851 7.536 6.110 1.00 0.00 C ATOM 152 CD1 LEU A 10 6.264 8.194 7.349 1.00 0.00 C ATOM 153 CD2 LEU A 10 8.117 8.257 5.670 1.00 0.00 C ATOM 0 H LEU A 10 4.700 4.846 5.516 1.00 0.00 H new ATOM 0 HA LEU A 10 7.382 5.301 4.376 1.00 0.00 H new ATOM 0 HB2 LEU A 10 6.608 5.759 7.277 1.00 0.00 H new ATOM 0 HB3 LEU A 10 8.206 5.948 6.581 1.00 0.00 H new ATOM 0 HG LEU A 10 6.119 7.605 5.306 1.00 0.00 H new ATOM 0 HD11 LEU A 10 6.064 9.245 7.142 1.00 0.00 H new ATOM 0 HD12 LEU A 10 5.334 7.694 7.620 1.00 0.00 H new ATOM 0 HD13 LEU A 10 6.973 8.115 8.173 1.00 0.00 H new ATOM 0 HD21 LEU A 10 7.892 9.308 5.486 1.00 0.00 H new ATOM 0 HD22 LEU A 10 8.871 8.179 6.453 1.00 0.00 H new ATOM 0 HD23 LEU A 10 8.496 7.802 4.755 1.00 0.00 H new ATOM 165 N PRO A 11 8.282 3.203 5.521 1.00 0.00 N ATOM 166 CA PRO A 11 8.693 1.847 5.898 1.00 0.00 C ATOM 167 C PRO A 11 8.724 1.650 7.410 1.00 0.00 C ATOM 168 O PRO A 11 9.793 1.605 8.018 1.00 0.00 O ATOM 169 CB PRO A 11 10.103 1.729 5.314 1.00 0.00 C ATOM 170 CG PRO A 11 10.598 3.131 5.234 1.00 0.00 C ATOM 171 CD PRO A 11 9.392 3.981 4.946 1.00 0.00 C ATOM 0 HA PRO A 11 7.999 1.093 5.528 1.00 0.00 H new ATOM 0 HB2 PRO A 11 10.745 1.118 5.949 1.00 0.00 H new ATOM 0 HB3 PRO A 11 10.086 1.258 4.331 1.00 0.00 H new ATOM 0 HG2 PRO A 11 11.073 3.431 6.168 1.00 0.00 H new ATOM 0 HG3 PRO A 11 11.346 3.236 4.448 1.00 0.00 H new ATOM 0 HD2 PRO A 11 9.474 4.965 5.407 1.00 0.00 H new ATOM 0 HD3 PRO A 11 9.259 4.141 3.876 1.00 0.00 H new ATOM 179 N VAL A 12 7.544 1.533 8.011 1.00 0.00 N ATOM 180 CA VAL A 12 7.437 1.339 9.452 1.00 0.00 C ATOM 181 C VAL A 12 6.881 -0.042 9.781 1.00 0.00 C ATOM 182 O VAL A 12 7.130 -0.582 10.859 1.00 0.00 O ATOM 183 CB VAL A 12 6.536 2.410 10.097 1.00 0.00 C ATOM 184 CG1 VAL A 12 7.037 3.805 9.756 1.00 0.00 C ATOM 185 CG2 VAL A 12 5.093 2.229 9.652 1.00 0.00 C ATOM 0 H VAL A 12 6.649 1.569 7.522 1.00 0.00 H new ATOM 0 HA VAL A 12 8.444 1.428 9.859 1.00 0.00 H new ATOM 0 HB VAL A 12 6.576 2.291 11.180 1.00 0.00 H new ATOM 0 HG11 VAL A 12 6.388 4.548 10.220 1.00 0.00 H new ATOM 0 HG12 VAL A 12 8.054 3.928 10.129 1.00 0.00 H new ATOM 0 HG13 VAL A 12 7.028 3.940 8.674 1.00 0.00 H new ATOM 0 HG21 VAL A 12 4.470 2.993 10.117 1.00 0.00 H new ATOM 0 HG22 VAL A 12 5.032 2.321 8.568 1.00 0.00 H new ATOM 0 HG23 VAL A 12 4.741 1.242 9.952 1.00 0.00 H new ATOM 195 N CYS A 13 6.128 -0.609 8.844 1.00 0.00 N ATOM 196 CA CYS A 13 5.537 -1.928 9.033 1.00 0.00 C ATOM 197 C CYS A 13 6.566 -3.026 8.783 1.00 0.00 C ATOM 198 O CYS A 13 6.615 -4.022 9.504 1.00 0.00 O ATOM 199 CB CYS A 13 4.340 -2.112 8.097 1.00 0.00 C ATOM 200 SG CYS A 13 3.230 -0.670 8.019 1.00 0.00 S ATOM 0 H CYS A 13 5.913 -0.175 7.946 1.00 0.00 H new ATOM 0 HA CYS A 13 5.197 -2.002 10.066 1.00 0.00 H new ATOM 0 HB2 CYS A 13 4.707 -2.330 7.094 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.768 -2.981 8.423 1.00 0.00 H new ATOM 205 N GLY A 14 7.387 -2.837 7.754 1.00 0.00 N ATOM 206 CA GLY A 14 8.404 -3.819 7.427 1.00 0.00 C ATOM 207 C GLY A 14 7.813 -5.165 7.056 1.00 0.00 C ATOM 208 O GLY A 14 8.246 -6.200 7.559 1.00 0.00 O ATOM 0 H GLY A 14 7.366 -2.022 7.142 1.00 0.00 H new ATOM 0 HA2 GLY A 14 9.008 -3.450 6.598 1.00 0.00 H new ATOM 0 HA3 GLY A 14 9.073 -3.942 8.279 1.00 0.00 H new ATOM 212 N GLU A 15 6.818 -5.149 6.174 1.00 0.00 N ATOM 213 CA GLU A 15 6.165 -6.378 5.738 1.00 0.00 C ATOM 214 C GLU A 15 5.751 -6.285 4.273 1.00 0.00 C ATOM 215 O GLU A 15 5.789 -5.210 3.672 1.00 0.00 O ATOM 216 CB GLU A 15 4.940 -6.667 6.609 1.00 0.00 C ATOM 217 CG GLU A 15 3.935 -5.527 6.642 1.00 0.00 C ATOM 218 CD GLU A 15 3.277 -5.370 7.999 1.00 0.00 C ATOM 219 OE1 GLU A 15 4.008 -5.174 8.993 1.00 0.00 O ATOM 220 OE2 GLU A 15 2.032 -5.443 8.068 1.00 0.00 O ATOM 0 H GLU A 15 6.447 -4.300 5.748 1.00 0.00 H new ATOM 0 HA GLU A 15 6.878 -7.195 5.844 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.446 -7.566 6.240 1.00 0.00 H new ATOM 0 HB3 GLU A 15 5.270 -6.880 7.626 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.437 -4.597 6.376 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.168 -5.702 5.888 1.00 0.00 H new ATOM 227 N THR A 16 5.354 -7.418 3.702 1.00 0.00 N ATOM 228 CA THR A 16 4.935 -7.466 2.307 1.00 0.00 C ATOM 229 C THR A 16 3.639 -8.253 2.149 1.00 0.00 C ATOM 230 O THR A 16 3.614 -9.471 2.333 1.00 0.00 O ATOM 231 CB THR A 16 6.019 -8.099 1.415 1.00 0.00 C ATOM 232 OG1 THR A 16 6.361 -9.399 1.909 1.00 0.00 O ATOM 233 CG2 THR A 16 7.263 -7.224 1.372 1.00 0.00 C ATOM 0 H THR A 16 5.314 -8.315 4.185 1.00 0.00 H new ATOM 0 HA THR A 16 4.772 -6.436 1.991 1.00 0.00 H new ATOM 0 HB THR A 16 5.621 -8.187 0.404 1.00 0.00 H new ATOM 0 HG1 THR A 16 5.544 -9.880 2.158 1.00 0.00 H new ATOM 0 HG21 THR A 16 8.015 -7.691 0.736 1.00 0.00 H new ATOM 0 HG22 THR A 16 7.005 -6.245 0.969 1.00 0.00 H new ATOM 0 HG23 THR A 16 7.662 -7.108 2.380 1.00 0.00 H new ATOM 241 N CYS A 17 2.564 -7.552 1.807 1.00 0.00 N ATOM 242 CA CYS A 17 1.263 -8.185 1.624 1.00 0.00 C ATOM 243 C CYS A 17 1.146 -8.793 0.229 1.00 0.00 C ATOM 244 O CYS A 17 1.563 -8.191 -0.760 1.00 0.00 O ATOM 245 CB CYS A 17 0.142 -7.168 1.845 1.00 0.00 C ATOM 246 SG CYS A 17 0.225 -5.719 0.745 1.00 0.00 S ATOM 0 H CYS A 17 2.568 -6.544 1.651 1.00 0.00 H new ATOM 0 HA CYS A 17 1.169 -8.984 2.359 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.818 -7.665 1.702 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.174 -6.827 2.880 1.00 0.00 H new ATOM 251 N THR A 18 0.575 -9.992 0.159 1.00 0.00 N ATOM 252 CA THR A 18 0.403 -10.682 -1.113 1.00 0.00 C ATOM 253 C THR A 18 -1.066 -10.987 -1.380 1.00 0.00 C ATOM 254 O THR A 18 -1.396 -11.798 -2.246 1.00 0.00 O ATOM 255 CB THR A 18 1.203 -11.998 -1.150 1.00 0.00 C ATOM 256 OG1 THR A 18 1.159 -12.635 0.131 1.00 0.00 O ATOM 257 CG2 THR A 18 2.650 -11.741 -1.544 1.00 0.00 C ATOM 0 H THR A 18 0.224 -10.505 0.968 1.00 0.00 H new ATOM 0 HA THR A 18 0.779 -10.014 -1.888 1.00 0.00 H new ATOM 0 HB THR A 18 0.750 -12.651 -1.896 1.00 0.00 H new ATOM 0 HG1 THR A 18 1.669 -13.471 0.098 1.00 0.00 H new ATOM 0 HG21 THR A 18 3.195 -12.685 -1.563 1.00 0.00 H new ATOM 0 HG22 THR A 18 2.682 -11.283 -2.533 1.00 0.00 H new ATOM 0 HG23 THR A 18 3.111 -11.071 -0.819 1.00 0.00 H new ATOM 265 N LEU A 19 -1.946 -10.332 -0.630 1.00 0.00 N ATOM 266 CA LEU A 19 -3.383 -10.533 -0.786 1.00 0.00 C ATOM 267 C LEU A 19 -4.118 -9.197 -0.827 1.00 0.00 C ATOM 268 O LEU A 19 -5.346 -9.150 -0.781 1.00 0.00 O ATOM 269 CB LEU A 19 -3.925 -11.391 0.358 1.00 0.00 C ATOM 270 CG LEU A 19 -3.029 -11.509 1.591 1.00 0.00 C ATOM 271 CD1 LEU A 19 -2.866 -10.155 2.264 1.00 0.00 C ATOM 272 CD2 LEU A 19 -3.599 -12.526 2.569 1.00 0.00 C ATOM 0 H LEU A 19 -1.690 -9.658 0.091 1.00 0.00 H new ATOM 0 HA LEU A 19 -3.552 -11.049 -1.731 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -4.886 -10.981 0.670 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -4.116 -12.393 -0.025 1.00 0.00 H new ATOM 0 HG LEU A 19 -2.046 -11.854 1.270 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -2.225 -10.259 3.140 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.413 -9.453 1.564 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -3.843 -9.782 2.571 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -2.948 -12.597 3.441 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -4.594 -12.210 2.884 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -3.664 -13.500 2.084 1.00 0.00 H new ATOM 284 N GLY A 20 -3.356 -8.110 -0.916 1.00 0.00 N ATOM 285 CA GLY A 20 -3.952 -6.788 -0.964 1.00 0.00 C ATOM 286 C GLY A 20 -4.362 -6.287 0.407 1.00 0.00 C ATOM 287 O GLY A 20 -5.414 -5.664 0.560 1.00 0.00 O ATOM 0 H GLY A 20 -2.337 -8.122 -0.956 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -3.242 -6.089 -1.406 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -4.825 -6.810 -1.616 1.00 0.00 H new ATOM 291 N THR A 21 -3.532 -6.560 1.408 1.00 0.00 N ATOM 292 CA THR A 21 -3.815 -6.135 2.773 1.00 0.00 C ATOM 293 C THR A 21 -2.718 -6.591 3.729 1.00 0.00 C ATOM 294 O THR A 21 -2.465 -7.788 3.875 1.00 0.00 O ATOM 295 CB THR A 21 -5.168 -6.684 3.263 1.00 0.00 C ATOM 296 OG1 THR A 21 -5.321 -6.432 4.664 1.00 0.00 O ATOM 297 CG2 THR A 21 -5.275 -8.178 2.997 1.00 0.00 C ATOM 0 H THR A 21 -2.658 -7.074 1.299 1.00 0.00 H new ATOM 0 HA THR A 21 -3.855 -5.046 2.763 1.00 0.00 H new ATOM 0 HB THR A 21 -5.961 -6.176 2.714 1.00 0.00 H new ATOM 0 HG1 THR A 21 -6.184 -6.783 4.967 1.00 0.00 H new ATOM 0 HG21 THR A 21 -6.239 -8.543 3.352 1.00 0.00 H new ATOM 0 HG22 THR A 21 -5.188 -8.364 1.927 1.00 0.00 H new ATOM 0 HG23 THR A 21 -4.474 -8.699 3.522 1.00 0.00 H new ATOM 305 N CYS A 22 -2.071 -5.631 4.380 1.00 0.00 N ATOM 306 CA CYS A 22 -1.001 -5.934 5.324 1.00 0.00 C ATOM 307 C CYS A 22 -1.463 -6.952 6.362 1.00 0.00 C ATOM 308 O CYS A 22 -2.627 -6.960 6.763 1.00 0.00 O ATOM 309 CB CYS A 22 -0.531 -4.656 6.021 1.00 0.00 C ATOM 310 SG CYS A 22 0.152 -3.400 4.891 1.00 0.00 S ATOM 0 H CYS A 22 -2.268 -4.636 4.272 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.169 -6.363 4.766 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.370 -4.222 6.565 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.227 -4.916 6.759 1.00 0.00 H new ATOM 315 N SER A 23 -0.543 -7.809 6.793 1.00 0.00 N ATOM 316 CA SER A 23 -0.856 -8.834 7.782 1.00 0.00 C ATOM 317 C SER A 23 -1.220 -8.202 9.122 1.00 0.00 C ATOM 318 O SER A 23 -1.948 -8.790 9.922 1.00 0.00 O ATOM 319 CB SER A 23 0.331 -9.782 7.958 1.00 0.00 C ATOM 320 OG SER A 23 0.088 -10.716 8.996 1.00 0.00 O ATOM 0 H SER A 23 0.425 -7.814 6.473 1.00 0.00 H new ATOM 0 HA SER A 23 -1.714 -9.401 7.422 1.00 0.00 H new ATOM 0 HB2 SER A 23 0.519 -10.312 7.024 1.00 0.00 H new ATOM 0 HB3 SER A 23 1.229 -9.207 8.184 1.00 0.00 H new ATOM 0 HG SER A 23 0.861 -11.312 9.088 1.00 0.00 H new ATOM 326 N THR A 24 -0.708 -6.999 9.361 1.00 0.00 N ATOM 327 CA THR A 24 -0.976 -6.287 10.604 1.00 0.00 C ATOM 328 C THR A 24 -2.272 -5.488 10.511 1.00 0.00 C ATOM 329 O THR A 24 -2.933 -5.481 9.473 1.00 0.00 O ATOM 330 CB THR A 24 0.177 -5.332 10.965 1.00 0.00 C ATOM 331 OG1 THR A 24 0.021 -4.861 12.308 1.00 0.00 O ATOM 332 CG2 THR A 24 0.220 -4.149 10.009 1.00 0.00 C ATOM 0 H THR A 24 -0.105 -6.497 8.709 1.00 0.00 H new ATOM 0 HA THR A 24 -1.071 -7.041 11.386 1.00 0.00 H new ATOM 0 HB THR A 24 1.114 -5.882 10.880 1.00 0.00 H new ATOM 0 HG1 THR A 24 0.759 -4.256 12.530 1.00 0.00 H new ATOM 0 HG21 THR A 24 1.042 -3.489 10.284 1.00 0.00 H new ATOM 0 HG22 THR A 24 0.369 -4.509 8.991 1.00 0.00 H new ATOM 0 HG23 THR A 24 -0.720 -3.601 10.066 1.00 0.00 H new ATOM 340 N GLN A 25 -2.627 -4.817 11.602 1.00 0.00 N ATOM 341 CA GLN A 25 -3.844 -4.015 11.642 1.00 0.00 C ATOM 342 C GLN A 25 -3.515 -2.534 11.793 1.00 0.00 C ATOM 343 O GLN A 25 -3.165 -2.073 12.879 1.00 0.00 O ATOM 344 CB GLN A 25 -4.742 -4.470 12.793 1.00 0.00 C ATOM 345 CG GLN A 25 -4.935 -5.977 12.855 1.00 0.00 C ATOM 346 CD GLN A 25 -6.391 -6.373 13.001 1.00 0.00 C ATOM 347 OE1 GLN A 25 -7.241 -5.959 12.212 1.00 0.00 O ATOM 348 NE2 GLN A 25 -6.687 -7.180 14.013 1.00 0.00 N ATOM 0 H GLN A 25 -2.090 -4.813 12.469 1.00 0.00 H new ATOM 0 HA GLN A 25 -4.373 -4.156 10.700 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -4.313 -4.128 13.735 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -5.716 -3.991 12.694 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -4.528 -6.429 11.950 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -4.367 -6.378 13.695 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -5.951 -7.499 14.643 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -7.650 -7.481 14.160 1.00 0.00 H new ATOM 357 N GLY A 26 -3.630 -1.792 10.696 1.00 0.00 N ATOM 358 CA GLY A 26 -3.341 -0.370 10.728 1.00 0.00 C ATOM 359 C GLY A 26 -2.490 0.075 9.555 1.00 0.00 C ATOM 360 O GLY A 26 -2.547 1.233 9.141 1.00 0.00 O ATOM 0 H GLY A 26 -3.918 -2.150 9.785 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -4.277 0.188 10.726 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -2.827 -0.128 11.658 1.00 0.00 H new ATOM 364 N CYS A 27 -1.696 -0.846 9.019 1.00 0.00 N ATOM 365 CA CYS A 27 -0.827 -0.543 7.888 1.00 0.00 C ATOM 366 C CYS A 27 -1.604 -0.595 6.576 1.00 0.00 C ATOM 367 O CYS A 27 -2.688 -1.175 6.505 1.00 0.00 O ATOM 368 CB CYS A 27 0.344 -1.526 7.840 1.00 0.00 C ATOM 369 SG CYS A 27 1.632 -1.210 9.089 1.00 0.00 S ATOM 0 H CYS A 27 -1.636 -1.809 9.350 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.439 0.467 8.020 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.039 -2.537 7.976 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.797 -1.487 6.849 1.00 0.00 H new ATOM 374 N THR A 28 -1.042 0.015 5.537 1.00 0.00 N ATOM 375 CA THR A 28 -1.680 0.039 4.227 1.00 0.00 C ATOM 376 C THR A 28 -0.713 -0.403 3.136 1.00 0.00 C ATOM 377 O THR A 28 0.466 -0.050 3.156 1.00 0.00 O ATOM 378 CB THR A 28 -2.212 1.445 3.888 1.00 0.00 C ATOM 379 OG1 THR A 28 -1.223 2.180 3.159 1.00 0.00 O ATOM 380 CG2 THR A 28 -2.585 2.203 5.153 1.00 0.00 C ATOM 0 H THR A 28 -0.145 0.499 5.578 1.00 0.00 H new ATOM 0 HA THR A 28 -2.517 -0.658 4.270 1.00 0.00 H new ATOM 0 HB THR A 28 -3.106 1.333 3.275 1.00 0.00 H new ATOM 0 HG1 THR A 28 -0.378 2.171 3.655 1.00 0.00 H new ATOM 0 HG21 THR A 28 -2.958 3.192 4.888 1.00 0.00 H new ATOM 0 HG22 THR A 28 -3.359 1.655 5.690 1.00 0.00 H new ATOM 0 HG23 THR A 28 -1.705 2.305 5.789 1.00 0.00 H new ATOM 388 N CYS A 29 -1.219 -1.178 2.182 1.00 0.00 N ATOM 389 CA CYS A 29 -0.401 -1.669 1.080 1.00 0.00 C ATOM 390 C CYS A 29 -0.203 -0.585 0.024 1.00 0.00 C ATOM 391 O CYS A 29 -1.051 -0.393 -0.847 1.00 0.00 O ATOM 392 CB CYS A 29 -1.048 -2.902 0.447 1.00 0.00 C ATOM 393 SG CYS A 29 -1.124 -4.350 1.549 1.00 0.00 S ATOM 0 H CYS A 29 -2.193 -1.480 2.150 1.00 0.00 H new ATOM 0 HA CYS A 29 0.575 -1.944 1.479 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.059 -2.646 0.130 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -0.491 -3.171 -0.451 1.00 0.00 H new TER 398 CYS A 29