USER MOD reduce.3.24.130724 H: found=0, std=0, add=203, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 203 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 CYS H1 : A 1 CYS N : A 30 PRO C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 30 PRO C :(NH2R) USER MOD Single : A 1 CYS N :NH3+ 157:sc= 0.544 (180deg=0.208) USER MOD Single : A 4 SER OG : rot 180:sc= 0.00399 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot -60:sc= 0.918 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 ASN : amide:sc= 0 K(o=0,f=-0.88) USER MOD Single : A 26 TYR OH : rot -70:sc= 1.11 USER MOD Single : A 27 ASN : amide:sc= -0.0684 X(o=-0.068,f=-0.25) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.880 3.089 -3.273 1.00 0.00 N ATOM 2 CA CYS A 1 4.371 1.724 -3.298 1.00 0.00 C ATOM 3 C CYS A 1 3.653 0.919 -4.372 1.00 0.00 C ATOM 4 O CYS A 1 2.522 1.235 -4.743 1.00 0.00 O ATOM 5 CB CYS A 1 4.194 1.091 -1.926 1.00 0.00 C ATOM 6 SG CYS A 1 4.849 2.127 -0.570 1.00 0.00 S ATOM 0 H3 CYS A 1 4.063 3.507 -2.338 1.00 0.00 H new ATOM 0 HA CYS A 1 5.433 1.729 -3.543 1.00 0.00 H new ATOM 0 HB2 CYS A 1 3.134 0.903 -1.753 1.00 0.00 H new ATOM 0 HB3 CYS A 1 4.696 0.123 -1.911 1.00 0.00 H new ATOM 11 N ALA A 2 4.318 -0.107 -4.889 1.00 0.00 N ATOM 12 CA ALA A 2 3.746 -0.931 -5.943 1.00 0.00 C ATOM 13 C ALA A 2 2.828 -2.016 -5.395 1.00 0.00 C ATOM 14 O ALA A 2 2.862 -3.156 -5.855 1.00 0.00 O ATOM 15 CB ALA A 2 4.856 -1.544 -6.786 1.00 0.00 C ATOM 0 H ALA A 2 5.254 -0.387 -4.595 1.00 0.00 H new ATOM 0 HA ALA A 2 3.133 -0.283 -6.569 1.00 0.00 H new ATOM 0 HB1 ALA A 2 4.418 -2.159 -7.572 1.00 0.00 H new ATOM 0 HB2 ALA A 2 5.452 -0.750 -7.236 1.00 0.00 H new ATOM 0 HB3 ALA A 2 5.493 -2.162 -6.154 1.00 0.00 H new ATOM 21 N GLU A 3 1.998 -1.651 -4.428 1.00 0.00 N ATOM 22 CA GLU A 3 1.058 -2.587 -3.825 1.00 0.00 C ATOM 23 C GLU A 3 -0.171 -1.853 -3.314 1.00 0.00 C ATOM 24 O GLU A 3 -0.066 -0.789 -2.700 1.00 0.00 O ATOM 25 CB GLU A 3 1.692 -3.353 -2.656 1.00 0.00 C ATOM 26 CG GLU A 3 2.730 -4.388 -3.061 1.00 0.00 C ATOM 27 CD GLU A 3 3.127 -5.286 -1.906 1.00 0.00 C ATOM 28 OE1 GLU A 3 3.522 -4.753 -0.852 1.00 0.00 O ATOM 29 OE2 GLU A 3 3.065 -6.519 -2.044 1.00 0.00 O ATOM 0 H GLU A 3 1.956 -0.708 -4.042 1.00 0.00 H new ATOM 0 HA GLU A 3 0.775 -3.298 -4.601 1.00 0.00 H new ATOM 0 HB2 GLU A 3 2.158 -2.636 -1.980 1.00 0.00 H new ATOM 0 HB3 GLU A 3 0.901 -3.852 -2.095 1.00 0.00 H new ATOM 0 HG2 GLU A 3 2.334 -4.998 -3.873 1.00 0.00 H new ATOM 0 HG3 GLU A 3 3.615 -3.881 -3.445 1.00 0.00 H new ATOM 36 N SER A 4 -1.330 -2.440 -3.545 1.00 0.00 N ATOM 37 CA SER A 4 -2.578 -1.875 -3.081 1.00 0.00 C ATOM 38 C SER A 4 -3.127 -2.756 -1.972 1.00 0.00 C ATOM 39 O SER A 4 -3.236 -3.970 -2.130 1.00 0.00 O ATOM 40 CB SER A 4 -3.569 -1.747 -4.234 1.00 0.00 C ATOM 41 OG SER A 4 -3.410 -2.804 -5.166 1.00 0.00 O ATOM 0 H SER A 4 -1.431 -3.317 -4.057 1.00 0.00 H new ATOM 0 HA SER A 4 -2.410 -0.872 -2.689 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.587 -1.752 -3.844 1.00 0.00 H new ATOM 0 HB3 SER A 4 -3.425 -0.791 -4.737 1.00 0.00 H new ATOM 0 HG SER A 4 -4.058 -2.699 -5.894 1.00 0.00 H new ATOM 47 N CYS A 5 -3.441 -2.154 -0.843 1.00 0.00 N ATOM 48 CA CYS A 5 -3.940 -2.909 0.297 1.00 0.00 C ATOM 49 C CYS A 5 -5.455 -3.057 0.272 1.00 0.00 C ATOM 50 O CYS A 5 -6.042 -3.568 1.227 1.00 0.00 O ATOM 51 CB CYS A 5 -3.474 -2.265 1.603 1.00 0.00 C ATOM 52 SG CYS A 5 -3.722 -0.463 1.690 1.00 0.00 S ATOM 0 H CYS A 5 -3.361 -1.149 -0.687 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.525 -3.915 0.232 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.005 -2.732 2.433 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.414 -2.480 1.741 1.00 0.00 H new ATOM 57 N VAL A 6 -6.058 -2.616 -0.834 1.00 0.00 N ATOM 58 CA VAL A 6 -7.513 -2.663 -1.053 1.00 0.00 C ATOM 59 C VAL A 6 -8.183 -3.873 -0.397 1.00 0.00 C ATOM 60 O VAL A 6 -9.193 -3.728 0.291 1.00 0.00 O ATOM 61 CB VAL A 6 -7.850 -2.681 -2.564 1.00 0.00 C ATOM 62 CG1 VAL A 6 -9.346 -2.514 -2.787 1.00 0.00 C ATOM 63 CG2 VAL A 6 -7.076 -1.605 -3.308 1.00 0.00 C ATOM 0 H VAL A 6 -5.546 -2.209 -1.617 1.00 0.00 H new ATOM 0 HA VAL A 6 -7.904 -1.759 -0.585 1.00 0.00 H new ATOM 0 HB VAL A 6 -7.550 -3.651 -2.962 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -9.559 -2.530 -3.856 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -9.880 -3.329 -2.299 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -9.673 -1.563 -2.366 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.331 -1.640 -4.367 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -7.334 -0.626 -2.904 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.006 -1.777 -3.187 1.00 0.00 H new ATOM 73 N TYR A 7 -7.624 -5.056 -0.613 1.00 0.00 N ATOM 74 CA TYR A 7 -8.182 -6.275 -0.040 1.00 0.00 C ATOM 75 C TYR A 7 -7.127 -7.094 0.694 1.00 0.00 C ATOM 76 O TYR A 7 -7.425 -8.174 1.200 1.00 0.00 O ATOM 77 CB TYR A 7 -8.794 -7.147 -1.136 1.00 0.00 C ATOM 78 CG TYR A 7 -10.260 -6.881 -1.414 1.00 0.00 C ATOM 79 CD1 TYR A 7 -10.707 -5.620 -1.788 1.00 0.00 C ATOM 80 CD2 TYR A 7 -11.198 -7.900 -1.303 1.00 0.00 C ATOM 81 CE1 TYR A 7 -12.044 -5.382 -2.043 1.00 0.00 C ATOM 82 CE2 TYR A 7 -12.536 -7.670 -1.555 1.00 0.00 C ATOM 83 CZ TYR A 7 -12.954 -6.410 -1.925 1.00 0.00 C ATOM 84 OH TYR A 7 -14.286 -6.177 -2.178 1.00 0.00 O ATOM 0 H TYR A 7 -6.787 -5.198 -1.179 1.00 0.00 H new ATOM 0 HA TYR A 7 -8.947 -5.967 0.673 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -8.231 -6.997 -2.057 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -8.676 -8.194 -0.857 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -9.997 -4.811 -1.881 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -10.875 -8.889 -1.015 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -12.374 -4.395 -2.333 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -13.252 -8.474 -1.463 1.00 0.00 H new ATOM 0 HH TYR A 7 -14.793 -7.006 -2.051 1.00 0.00 H new ATOM 94 N ILE A 8 -5.899 -6.593 0.741 1.00 0.00 N ATOM 95 CA ILE A 8 -4.802 -7.313 1.401 1.00 0.00 C ATOM 96 C ILE A 8 -3.704 -6.366 1.862 1.00 0.00 C ATOM 97 O ILE A 8 -3.324 -5.454 1.142 1.00 0.00 O ATOM 98 CB ILE A 8 -4.148 -8.371 0.472 1.00 0.00 C ATOM 99 CG1 ILE A 8 -3.986 -7.816 -0.948 1.00 0.00 C ATOM 100 CG2 ILE A 8 -4.944 -9.671 0.463 1.00 0.00 C ATOM 101 CD1 ILE A 8 -3.250 -8.748 -1.889 1.00 0.00 C ATOM 0 H ILE A 8 -5.632 -5.696 0.334 1.00 0.00 H new ATOM 0 HA ILE A 8 -5.258 -7.809 2.258 1.00 0.00 H new ATOM 0 HB ILE A 8 -3.157 -8.596 0.867 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -4.973 -7.604 -1.360 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.451 -6.868 -0.899 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -4.459 -10.390 -0.197 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -4.988 -10.078 1.473 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -5.955 -9.476 0.106 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -3.175 -8.286 -2.874 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -2.250 -8.941 -1.501 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -3.795 -9.688 -1.970 1.00 0.00 H new ATOM 113 N PRO A 9 -3.170 -6.583 3.072 1.00 0.00 N ATOM 114 CA PRO A 9 -2.096 -5.752 3.628 1.00 0.00 C ATOM 115 C PRO A 9 -0.822 -5.808 2.785 1.00 0.00 C ATOM 116 O PRO A 9 -0.542 -6.818 2.135 1.00 0.00 O ATOM 117 CB PRO A 9 -1.844 -6.357 5.016 1.00 0.00 C ATOM 118 CG PRO A 9 -3.057 -7.171 5.316 1.00 0.00 C ATOM 119 CD PRO A 9 -3.558 -7.662 3.991 1.00 0.00 C ATOM 0 HA PRO A 9 -2.377 -4.699 3.656 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -0.945 -6.974 5.019 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -1.698 -5.578 5.764 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.815 -8.004 5.976 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -3.814 -6.572 5.823 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -3.102 -8.612 3.714 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -4.637 -7.817 3.999 1.00 0.00 H new ATOM 127 N CYS A 10 -0.063 -4.714 2.804 1.00 0.00 N ATOM 128 CA CYS A 10 1.187 -4.609 2.053 1.00 0.00 C ATOM 129 C CYS A 10 2.101 -5.791 2.369 1.00 0.00 C ATOM 130 O CYS A 10 2.279 -6.146 3.534 1.00 0.00 O ATOM 131 CB CYS A 10 1.884 -3.293 2.414 1.00 0.00 C ATOM 132 SG CYS A 10 0.771 -1.846 2.399 1.00 0.00 S ATOM 0 H CYS A 10 -0.296 -3.877 3.339 1.00 0.00 H new ATOM 0 HA CYS A 10 0.966 -4.624 0.986 1.00 0.00 H new ATOM 0 HB2 CYS A 10 2.329 -3.388 3.404 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.700 -3.120 1.713 1.00 0.00 H new ATOM 137 N THR A 11 2.666 -6.405 1.337 1.00 0.00 N ATOM 138 CA THR A 11 3.542 -7.548 1.532 1.00 0.00 C ATOM 139 C THR A 11 4.975 -7.233 1.101 1.00 0.00 C ATOM 140 O THR A 11 5.871 -7.124 1.940 1.00 0.00 O ATOM 141 CB THR A 11 3.020 -8.776 0.760 1.00 0.00 C ATOM 142 OG1 THR A 11 1.652 -9.025 1.111 1.00 0.00 O ATOM 143 CG2 THR A 11 3.856 -10.012 1.067 1.00 0.00 C ATOM 0 H THR A 11 2.533 -6.131 0.363 1.00 0.00 H new ATOM 0 HA THR A 11 3.547 -7.776 2.598 1.00 0.00 H new ATOM 0 HB THR A 11 3.095 -8.564 -0.307 1.00 0.00 H new ATOM 0 HG1 THR A 11 1.324 -9.805 0.617 1.00 0.00 H new ATOM 0 HG21 THR A 11 3.466 -10.863 0.509 1.00 0.00 H new ATOM 0 HG22 THR A 11 4.891 -9.832 0.777 1.00 0.00 H new ATOM 0 HG23 THR A 11 3.810 -10.226 2.135 1.00 0.00 H new ATOM 151 N VAL A 12 5.191 -7.060 -0.196 1.00 0.00 N ATOM 152 CA VAL A 12 6.521 -6.744 -0.700 1.00 0.00 C ATOM 153 C VAL A 12 6.977 -5.403 -0.150 1.00 0.00 C ATOM 154 O VAL A 12 8.037 -5.282 0.471 1.00 0.00 O ATOM 155 CB VAL A 12 6.555 -6.673 -2.242 1.00 0.00 C ATOM 156 CG1 VAL A 12 7.982 -6.515 -2.744 1.00 0.00 C ATOM 157 CG2 VAL A 12 5.901 -7.897 -2.861 1.00 0.00 C ATOM 0 H VAL A 12 4.469 -7.132 -0.913 1.00 0.00 H new ATOM 0 HA VAL A 12 7.185 -7.544 -0.373 1.00 0.00 H new ATOM 0 HB VAL A 12 5.985 -5.796 -2.549 1.00 0.00 H new ATOM 0 HG11 VAL A 12 7.981 -6.467 -3.833 1.00 0.00 H new ATOM 0 HG12 VAL A 12 8.410 -5.597 -2.341 1.00 0.00 H new ATOM 0 HG13 VAL A 12 8.579 -7.367 -2.419 1.00 0.00 H new ATOM 0 HG21 VAL A 12 5.939 -7.820 -3.948 1.00 0.00 H new ATOM 0 HG22 VAL A 12 6.432 -8.794 -2.542 1.00 0.00 H new ATOM 0 HG23 VAL A 12 4.862 -7.957 -2.538 1.00 0.00 H new ATOM 167 N THR A 13 6.150 -4.399 -0.362 1.00 0.00 N ATOM 168 CA THR A 13 6.442 -3.061 0.102 1.00 0.00 C ATOM 169 C THR A 13 6.443 -2.985 1.626 1.00 0.00 C ATOM 170 O THR A 13 6.837 -1.972 2.201 1.00 0.00 O ATOM 171 CB THR A 13 5.450 -2.042 -0.486 1.00 0.00 C ATOM 172 OG1 THR A 13 4.123 -2.289 -0.005 1.00 0.00 O ATOM 173 CG2 THR A 13 5.463 -2.104 -2.007 1.00 0.00 C ATOM 0 H THR A 13 5.263 -4.488 -0.857 1.00 0.00 H new ATOM 0 HA THR A 13 7.443 -2.809 -0.248 1.00 0.00 H new ATOM 0 HB THR A 13 5.760 -1.047 -0.166 1.00 0.00 H new ATOM 0 HG1 THR A 13 3.842 -3.190 -0.269 1.00 0.00 H new ATOM 0 HG21 THR A 13 4.756 -1.377 -2.407 1.00 0.00 H new ATOM 0 HG22 THR A 13 6.464 -1.875 -2.372 1.00 0.00 H new ATOM 0 HG23 THR A 13 5.178 -3.104 -2.333 1.00 0.00 H new ATOM 181 N ALA A 14 6.034 -4.066 2.282 1.00 0.00 N ATOM 182 CA ALA A 14 6.030 -4.101 3.732 1.00 0.00 C ATOM 183 C ALA A 14 7.459 -4.062 4.242 1.00 0.00 C ATOM 184 O ALA A 14 7.745 -3.429 5.256 1.00 0.00 O ATOM 185 CB ALA A 14 5.304 -5.327 4.262 1.00 0.00 C ATOM 0 H ALA A 14 5.704 -4.921 1.833 1.00 0.00 H new ATOM 0 HA ALA A 14 5.491 -3.227 4.096 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.322 -5.318 5.352 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.270 -5.316 3.916 1.00 0.00 H new ATOM 0 HB3 ALA A 14 5.798 -6.228 3.898 1.00 0.00 H new ATOM 191 N LEU A 15 8.368 -4.717 3.513 1.00 0.00 N ATOM 192 CA LEU A 15 9.774 -4.716 3.907 1.00 0.00 C ATOM 193 C LEU A 15 10.370 -3.334 3.659 1.00 0.00 C ATOM 194 O LEU A 15 11.386 -2.963 4.242 1.00 0.00 O ATOM 195 CB LEU A 15 10.568 -5.821 3.183 1.00 0.00 C ATOM 196 CG LEU A 15 10.688 -5.700 1.659 1.00 0.00 C ATOM 197 CD1 LEU A 15 11.910 -4.881 1.269 1.00 0.00 C ATOM 198 CD2 LEU A 15 10.750 -7.081 1.024 1.00 0.00 C ATOM 0 H LEU A 15 8.159 -5.243 2.665 1.00 0.00 H new ATOM 0 HA LEU A 15 9.841 -4.938 4.972 1.00 0.00 H new ATOM 0 HB2 LEU A 15 11.574 -5.847 3.602 1.00 0.00 H new ATOM 0 HB3 LEU A 15 10.103 -6.780 3.412 1.00 0.00 H new ATOM 0 HG LEU A 15 9.803 -5.182 1.289 1.00 0.00 H new ATOM 0 HD11 LEU A 15 11.970 -4.812 0.183 1.00 0.00 H new ATOM 0 HD12 LEU A 15 11.827 -3.880 1.693 1.00 0.00 H new ATOM 0 HD13 LEU A 15 12.809 -5.364 1.652 1.00 0.00 H new ATOM 0 HD21 LEU A 15 10.835 -6.980 -0.058 1.00 0.00 H new ATOM 0 HD22 LEU A 15 11.617 -7.619 1.408 1.00 0.00 H new ATOM 0 HD23 LEU A 15 9.843 -7.634 1.267 1.00 0.00 H new ATOM 210 N LEU A 16 9.700 -2.571 2.800 1.00 0.00 N ATOM 211 CA LEU A 16 10.123 -1.213 2.477 1.00 0.00 C ATOM 212 C LEU A 16 9.565 -0.229 3.503 1.00 0.00 C ATOM 213 O LEU A 16 9.941 0.941 3.527 1.00 0.00 O ATOM 214 CB LEU A 16 9.651 -0.820 1.074 1.00 0.00 C ATOM 215 CG LEU A 16 10.210 -1.671 -0.069 1.00 0.00 C ATOM 216 CD1 LEU A 16 9.545 -1.299 -1.384 1.00 0.00 C ATOM 217 CD2 LEU A 16 11.719 -1.499 -0.171 1.00 0.00 C ATOM 0 H LEU A 16 8.857 -2.873 2.313 1.00 0.00 H new ATOM 0 HA LEU A 16 11.212 -1.179 2.503 1.00 0.00 H new ATOM 0 HB2 LEU A 16 8.563 -0.875 1.047 1.00 0.00 H new ATOM 0 HB3 LEU A 16 9.922 0.221 0.896 1.00 0.00 H new ATOM 0 HG LEU A 16 9.994 -2.718 0.144 1.00 0.00 H new ATOM 0 HD11 LEU A 16 9.955 -1.914 -2.186 1.00 0.00 H new ATOM 0 HD12 LEU A 16 8.471 -1.469 -1.309 1.00 0.00 H new ATOM 0 HD13 LEU A 16 9.732 -0.247 -1.602 1.00 0.00 H new ATOM 0 HD21 LEU A 16 12.101 -2.111 -0.988 1.00 0.00 H new ATOM 0 HD22 LEU A 16 11.954 -0.452 -0.361 1.00 0.00 H new ATOM 0 HD23 LEU A 16 12.185 -1.811 0.764 1.00 0.00 H new ATOM 229 N GLY A 17 8.658 -0.723 4.340 1.00 0.00 N ATOM 230 CA GLY A 17 8.042 0.106 5.359 1.00 0.00 C ATOM 231 C GLY A 17 6.810 0.826 4.848 1.00 0.00 C ATOM 232 O GLY A 17 6.418 1.862 5.383 1.00 0.00 O ATOM 0 H GLY A 17 8.337 -1.691 4.329 1.00 0.00 H new ATOM 0 HA2 GLY A 17 7.770 -0.514 6.213 1.00 0.00 H new ATOM 0 HA3 GLY A 17 8.766 0.838 5.715 1.00 0.00 H new ATOM 236 N CYS A 18 6.192 0.272 3.815 1.00 0.00 N ATOM 237 CA CYS A 18 4.994 0.864 3.236 1.00 0.00 C ATOM 238 C CYS A 18 3.778 0.630 4.118 1.00 0.00 C ATOM 239 O CYS A 18 3.484 -0.501 4.507 1.00 0.00 O ATOM 240 CB CYS A 18 4.740 0.303 1.841 1.00 0.00 C ATOM 241 SG CYS A 18 5.935 0.862 0.584 1.00 0.00 S ATOM 0 H CYS A 18 6.500 -0.587 3.360 1.00 0.00 H new ATOM 0 HA CYS A 18 5.160 1.939 3.163 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.763 -0.786 1.889 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.736 0.587 1.524 1.00 0.00 H new ATOM 246 N SER A 19 3.071 1.705 4.421 1.00 0.00 N ATOM 247 CA SER A 19 1.881 1.627 5.246 1.00 0.00 C ATOM 248 C SER A 19 0.627 1.763 4.389 1.00 0.00 C ATOM 249 O SER A 19 0.617 2.503 3.403 1.00 0.00 O ATOM 250 CB SER A 19 1.917 2.718 6.315 1.00 0.00 C ATOM 251 OG SER A 19 3.113 2.643 7.072 1.00 0.00 O ATOM 0 H SER A 19 3.303 2.647 4.105 1.00 0.00 H new ATOM 0 HA SER A 19 1.856 0.654 5.736 1.00 0.00 H new ATOM 0 HB2 SER A 19 1.841 3.698 5.843 1.00 0.00 H new ATOM 0 HB3 SER A 19 1.056 2.614 6.976 1.00 0.00 H new ATOM 0 HG SER A 19 3.116 3.351 7.749 1.00 0.00 H new ATOM 257 N CYS A 20 -0.419 1.042 4.762 1.00 0.00 N ATOM 258 CA CYS A 20 -1.676 1.078 4.028 1.00 0.00 C ATOM 259 C CYS A 20 -2.391 2.409 4.247 1.00 0.00 C ATOM 260 O CYS A 20 -2.633 2.814 5.384 1.00 0.00 O ATOM 261 CB CYS A 20 -2.579 -0.076 4.474 1.00 0.00 C ATOM 262 SG CYS A 20 -4.197 -0.130 3.634 1.00 0.00 S ATOM 0 H CYS A 20 -0.423 0.422 5.572 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.456 0.972 2.966 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.059 -1.018 4.297 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.743 0.001 5.549 1.00 0.00 H new ATOM 267 N SER A 21 -2.731 3.079 3.158 1.00 0.00 N ATOM 268 CA SER A 21 -3.423 4.352 3.224 1.00 0.00 C ATOM 269 C SER A 21 -4.337 4.489 2.013 1.00 0.00 C ATOM 270 O SER A 21 -3.883 4.437 0.873 1.00 0.00 O ATOM 271 CB SER A 21 -2.416 5.506 3.271 1.00 0.00 C ATOM 272 OG SER A 21 -3.059 6.741 3.549 1.00 0.00 O ATOM 0 H SER A 21 -2.536 2.757 2.210 1.00 0.00 H new ATOM 0 HA SER A 21 -4.023 4.391 4.133 1.00 0.00 H new ATOM 0 HB2 SER A 21 -1.665 5.305 4.035 1.00 0.00 H new ATOM 0 HB3 SER A 21 -1.892 5.573 2.318 1.00 0.00 H new ATOM 0 HG SER A 21 -2.392 7.459 3.575 1.00 0.00 H new ATOM 278 N ASN A 22 -5.631 4.643 2.272 1.00 0.00 N ATOM 279 CA ASN A 22 -6.629 4.768 1.210 1.00 0.00 C ATOM 280 C ASN A 22 -6.582 3.579 0.255 1.00 0.00 C ATOM 281 O ASN A 22 -6.721 3.734 -0.958 1.00 0.00 O ATOM 282 CB ASN A 22 -6.460 6.079 0.437 1.00 0.00 C ATOM 283 CG ASN A 22 -7.182 7.233 1.101 1.00 0.00 C ATOM 284 OD1 ASN A 22 -8.402 7.196 1.278 1.00 0.00 O ATOM 285 ND2 ASN A 22 -6.440 8.263 1.477 1.00 0.00 N ATOM 0 H ASN A 22 -6.018 4.685 3.215 1.00 0.00 H new ATOM 0 HA ASN A 22 -7.607 4.778 1.691 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -5.399 6.316 0.355 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -6.838 5.952 -0.577 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -6.875 9.066 1.932 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -5.433 8.254 1.312 1.00 0.00 H new ATOM 292 N ARG A 23 -6.403 2.388 0.830 1.00 0.00 N ATOM 293 CA ARG A 23 -6.349 1.129 0.077 1.00 0.00 C ATOM 294 C ARG A 23 -5.090 1.029 -0.792 1.00 0.00 C ATOM 295 O ARG A 23 -4.991 0.155 -1.653 1.00 0.00 O ATOM 296 CB ARG A 23 -7.602 0.941 -0.799 1.00 0.00 C ATOM 297 CG ARG A 23 -8.878 0.591 -0.034 1.00 0.00 C ATOM 298 CD ARG A 23 -9.432 1.778 0.744 1.00 0.00 C ATOM 299 NE ARG A 23 -9.634 2.951 -0.111 1.00 0.00 N ATOM 300 CZ ARG A 23 -10.044 4.142 0.332 1.00 0.00 C ATOM 301 NH1 ARG A 23 -10.359 4.306 1.613 1.00 0.00 N ATOM 302 NH2 ARG A 23 -10.138 5.166 -0.508 1.00 0.00 N ATOM 0 H ARG A 23 -6.291 2.267 1.837 1.00 0.00 H new ATOM 0 HA ARG A 23 -6.314 0.331 0.818 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -7.774 1.858 -1.362 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -7.404 0.153 -1.526 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -9.633 0.235 -0.735 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -8.672 -0.228 0.655 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -10.379 1.499 1.205 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -8.747 2.033 1.553 1.00 0.00 H new ATOM 0 HE ARG A 23 -9.449 2.851 -1.109 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -10.288 3.521 2.260 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -10.672 5.217 1.949 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -9.897 5.043 -1.491 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -10.451 6.076 -0.170 1.00 0.00 H new ATOM 316 N VAL A 24 -4.121 1.902 -0.552 1.00 0.00 N ATOM 317 CA VAL A 24 -2.873 1.889 -1.306 1.00 0.00 C ATOM 318 C VAL A 24 -1.687 2.008 -0.352 1.00 0.00 C ATOM 319 O VAL A 24 -1.727 2.783 0.598 1.00 0.00 O ATOM 320 CB VAL A 24 -2.813 3.044 -2.336 1.00 0.00 C ATOM 321 CG1 VAL A 24 -1.529 2.981 -3.153 1.00 0.00 C ATOM 322 CG2 VAL A 24 -4.026 3.022 -3.255 1.00 0.00 C ATOM 0 H VAL A 24 -4.175 2.630 0.160 1.00 0.00 H new ATOM 0 HA VAL A 24 -2.827 0.944 -1.847 1.00 0.00 H new ATOM 0 HB VAL A 24 -2.821 3.982 -1.780 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -1.512 3.803 -3.869 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -0.670 3.062 -2.487 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -1.485 2.033 -3.689 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -3.957 3.844 -3.968 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -4.057 2.075 -3.794 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -4.934 3.131 -2.662 1.00 0.00 H new ATOM 332 N CYS A 25 -0.636 1.244 -0.598 1.00 0.00 N ATOM 333 CA CYS A 25 0.540 1.300 0.252 1.00 0.00 C ATOM 334 C CYS A 25 1.354 2.549 -0.079 1.00 0.00 C ATOM 335 O CYS A 25 1.659 2.814 -1.247 1.00 0.00 O ATOM 336 CB CYS A 25 1.378 0.032 0.085 1.00 0.00 C ATOM 337 SG CYS A 25 0.448 -1.500 0.425 1.00 0.00 S ATOM 0 H CYS A 25 -0.573 0.583 -1.372 1.00 0.00 H new ATOM 0 HA CYS A 25 0.230 1.357 1.295 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.767 -0.006 -0.932 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.237 0.083 0.753 1.00 0.00 H new ATOM 342 N TYR A 26 1.675 3.330 0.941 1.00 0.00 N ATOM 343 CA TYR A 26 2.419 4.565 0.753 1.00 0.00 C ATOM 344 C TYR A 26 3.500 4.714 1.812 1.00 0.00 C ATOM 345 O TYR A 26 3.311 4.323 2.967 1.00 0.00 O ATOM 346 CB TYR A 26 1.455 5.755 0.817 1.00 0.00 C ATOM 347 CG TYR A 26 2.070 7.086 0.444 1.00 0.00 C ATOM 348 CD1 TYR A 26 2.540 7.320 -0.842 1.00 0.00 C ATOM 349 CD2 TYR A 26 2.165 8.113 1.374 1.00 0.00 C ATOM 350 CE1 TYR A 26 3.091 8.538 -1.189 1.00 0.00 C ATOM 351 CE2 TYR A 26 2.713 9.335 1.033 1.00 0.00 C ATOM 352 CZ TYR A 26 3.175 9.542 -0.248 1.00 0.00 C ATOM 353 OH TYR A 26 3.722 10.755 -0.590 1.00 0.00 O ATOM 0 H TYR A 26 1.431 3.129 1.911 1.00 0.00 H new ATOM 0 HA TYR A 26 2.903 4.537 -0.223 1.00 0.00 H new ATOM 0 HB2 TYR A 26 0.613 5.560 0.152 1.00 0.00 H new ATOM 0 HB3 TYR A 26 1.053 5.826 1.828 1.00 0.00 H new ATOM 0 HD1 TYR A 26 2.473 6.537 -1.583 1.00 0.00 H new ATOM 0 HD2 TYR A 26 1.805 7.954 2.380 1.00 0.00 H new ATOM 0 HE1 TYR A 26 3.454 8.703 -2.193 1.00 0.00 H new ATOM 0 HE2 TYR A 26 2.779 10.124 1.768 1.00 0.00 H new ATOM 0 HH TYR A 26 4.686 10.650 -0.734 1.00 0.00 H new ATOM 363 N ASN A 27 4.628 5.280 1.409 1.00 0.00 N ATOM 364 CA ASN A 27 5.757 5.496 2.313 1.00 0.00 C ATOM 365 C ASN A 27 6.663 6.564 1.731 1.00 0.00 C ATOM 366 O ASN A 27 7.748 6.280 1.223 1.00 0.00 O ATOM 367 CB ASN A 27 6.527 4.192 2.545 1.00 0.00 C ATOM 368 CG ASN A 27 7.705 4.359 3.488 1.00 0.00 C ATOM 369 OD1 ASN A 27 7.599 5.011 4.525 1.00 0.00 O ATOM 370 ND2 ASN A 27 8.828 3.749 3.141 1.00 0.00 N ATOM 0 H ASN A 27 4.790 5.602 0.455 1.00 0.00 H new ATOM 0 HA ASN A 27 5.384 5.831 3.281 1.00 0.00 H new ATOM 0 HB2 ASN A 27 5.847 3.442 2.950 1.00 0.00 H new ATOM 0 HB3 ASN A 27 6.886 3.813 1.588 1.00 0.00 H new ATOM 0 HD21 ASN A 27 9.649 3.810 3.744 1.00 0.00 H new ATOM 0 HD22 ASN A 27 8.872 3.218 2.271 1.00 0.00 H new ATOM 377 N GLY A 28 6.170 7.797 1.744 1.00 0.00 N ATOM 378 CA GLY A 28 6.907 8.904 1.160 1.00 0.00 C ATOM 379 C GLY A 28 6.693 8.921 -0.336 1.00 0.00 C ATOM 380 O GLY A 28 6.353 9.945 -0.927 1.00 0.00 O ATOM 0 H GLY A 28 5.270 8.051 2.150 1.00 0.00 H new ATOM 0 HA2 GLY A 28 6.574 9.846 1.596 1.00 0.00 H new ATOM 0 HA3 GLY A 28 7.969 8.806 1.385 1.00 0.00 H new ATOM 384 N ILE A 29 6.842 7.750 -0.922 1.00 0.00 N ATOM 385 CA ILE A 29 6.631 7.537 -2.333 1.00 0.00 C ATOM 386 C ILE A 29 5.568 6.456 -2.495 1.00 0.00 C ATOM 387 O ILE A 29 5.349 5.658 -1.569 1.00 0.00 O ATOM 388 CB ILE A 29 7.929 7.107 -3.054 1.00 0.00 C ATOM 389 CG1 ILE A 29 8.522 5.854 -2.396 1.00 0.00 C ATOM 390 CG2 ILE A 29 8.939 8.247 -3.054 1.00 0.00 C ATOM 391 CD1 ILE A 29 9.737 5.305 -3.113 1.00 0.00 C ATOM 0 H ILE A 29 7.118 6.907 -0.419 1.00 0.00 H new ATOM 0 HA ILE A 29 6.308 8.475 -2.786 1.00 0.00 H new ATOM 0 HB ILE A 29 7.686 6.864 -4.089 1.00 0.00 H new ATOM 0 HG12 ILE A 29 8.794 6.089 -1.367 1.00 0.00 H new ATOM 0 HG13 ILE A 29 7.756 5.080 -2.354 1.00 0.00 H new ATOM 0 HG21 ILE A 29 9.847 7.928 -3.565 1.00 0.00 H new ATOM 0 HG22 ILE A 29 8.515 9.108 -3.570 1.00 0.00 H new ATOM 0 HG23 ILE A 29 9.178 8.521 -2.027 1.00 0.00 H new ATOM 0 HD11 ILE A 29 10.100 4.420 -2.589 1.00 0.00 H new ATOM 0 HD12 ILE A 29 9.466 5.037 -4.134 1.00 0.00 H new ATOM 0 HD13 ILE A 29 10.521 6.062 -3.132 1.00 0.00 H new ATOM 403 N PRO A 30 4.877 6.420 -3.644 1.00 0.00 N ATOM 404 CA PRO A 30 3.835 5.428 -3.899 1.00 0.00 C ATOM 405 C PRO A 30 4.428 4.029 -4.022 1.00 0.00 C ATOM 406 O PRO A 30 5.378 3.812 -4.777 1.00 0.00 O ATOM 407 CB PRO A 30 3.214 5.870 -5.232 1.00 0.00 C ATOM 408 CG PRO A 30 3.714 7.257 -5.464 1.00 0.00 C ATOM 409 CD PRO A 30 5.045 7.338 -4.777 1.00 0.00 C ATOM 0 HA PRO A 30 3.106 5.377 -3.090 1.00 0.00 H new ATOM 0 HB2 PRO A 30 3.511 5.205 -6.043 1.00 0.00 H new ATOM 0 HB3 PRO A 30 2.125 5.848 -5.184 1.00 0.00 H new ATOM 0 HG2 PRO A 30 3.812 7.463 -6.530 1.00 0.00 H new ATOM 0 HG3 PRO A 30 3.021 7.994 -5.059 1.00 0.00 H new ATOM 0 HD2 PRO A 30 5.859 7.028 -5.432 1.00 0.00 H new ATOM 0 HD3 PRO A 30 5.270 8.352 -4.447 1.00 0.00 H new