USER MOD reduce.3.24.130724 H: found=0, std=0, add=203, rem=0, adj=7 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0.00529 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 148:sc= -1.29 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= -0.0117 USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=-0.23) USER MOD Single : A 26 TYR OH : rot 180:sc=-0.00162 USER MOD Single : A 27 ASN : amide:sc= -0.196 X(o=-0.2,f=-0.24) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.086 2.943 -3.374 1.00 0.00 N ATOM 2 CA CYS A 1 4.524 1.574 -3.590 1.00 0.00 C ATOM 3 C CYS A 1 3.660 0.899 -4.643 1.00 0.00 C ATOM 4 O CYS A 1 2.584 1.391 -4.985 1.00 0.00 O ATOM 5 CB CYS A 1 4.495 0.773 -2.298 1.00 0.00 C ATOM 6 SG CYS A 1 5.997 0.953 -1.272 1.00 0.00 S ATOM 0 H3 CYS A 1 4.686 3.390 -2.652 1.00 0.00 H new ATOM 0 HA CYS A 1 5.554 1.608 -3.944 1.00 0.00 H new ATOM 0 HB2 CYS A 1 3.629 1.081 -1.712 1.00 0.00 H new ATOM 0 HB3 CYS A 1 4.358 -0.281 -2.540 1.00 0.00 H new ATOM 11 N ALA A 2 4.133 -0.223 -5.160 1.00 0.00 N ATOM 12 CA ALA A 2 3.405 -0.951 -6.186 1.00 0.00 C ATOM 13 C ALA A 2 2.495 -2.006 -5.578 1.00 0.00 C ATOM 14 O ALA A 2 2.442 -3.141 -6.048 1.00 0.00 O ATOM 15 CB ALA A 2 4.374 -1.580 -7.177 1.00 0.00 C ATOM 0 H ALA A 2 5.018 -0.650 -4.886 1.00 0.00 H new ATOM 0 HA ALA A 2 2.773 -0.240 -6.719 1.00 0.00 H new ATOM 0 HB1 ALA A 2 3.814 -2.122 -7.939 1.00 0.00 H new ATOM 0 HB2 ALA A 2 4.969 -0.799 -7.650 1.00 0.00 H new ATOM 0 HB3 ALA A 2 5.034 -2.271 -6.652 1.00 0.00 H new ATOM 21 N GLU A 3 1.773 -1.620 -4.539 1.00 0.00 N ATOM 22 CA GLU A 3 0.857 -2.526 -3.869 1.00 0.00 C ATOM 23 C GLU A 3 -0.360 -1.782 -3.348 1.00 0.00 C ATOM 24 O GLU A 3 -0.239 -0.734 -2.707 1.00 0.00 O ATOM 25 CB GLU A 3 1.537 -3.239 -2.696 1.00 0.00 C ATOM 26 CG GLU A 3 2.430 -4.400 -3.096 1.00 0.00 C ATOM 27 CD GLU A 3 2.902 -5.201 -1.898 1.00 0.00 C ATOM 28 OE1 GLU A 3 2.056 -5.698 -1.135 1.00 0.00 O ATOM 29 OE2 GLU A 3 4.124 -5.314 -1.700 1.00 0.00 O ATOM 0 H GLU A 3 1.804 -0.682 -4.141 1.00 0.00 H new ATOM 0 HA GLU A 3 0.545 -3.265 -4.607 1.00 0.00 H new ATOM 0 HB2 GLU A 3 2.133 -2.513 -2.142 1.00 0.00 H new ATOM 0 HB3 GLU A 3 0.768 -3.606 -2.016 1.00 0.00 H new ATOM 0 HG2 GLU A 3 1.887 -5.055 -3.778 1.00 0.00 H new ATOM 0 HG3 GLU A 3 3.295 -4.020 -3.640 1.00 0.00 H new ATOM 36 N SER A 4 -1.522 -2.353 -3.593 1.00 0.00 N ATOM 37 CA SER A 4 -2.763 -1.791 -3.115 1.00 0.00 C ATOM 38 C SER A 4 -3.292 -2.695 -2.019 1.00 0.00 C ATOM 39 O SER A 4 -3.407 -3.904 -2.204 1.00 0.00 O ATOM 40 CB SER A 4 -3.768 -1.646 -4.255 1.00 0.00 C ATOM 41 OG SER A 4 -3.613 -2.683 -5.209 1.00 0.00 O ATOM 0 H SER A 4 -1.630 -3.216 -4.127 1.00 0.00 H new ATOM 0 HA SER A 4 -2.597 -0.790 -2.716 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.782 -1.665 -3.855 1.00 0.00 H new ATOM 0 HB3 SER A 4 -3.635 -0.679 -4.740 1.00 0.00 H new ATOM 0 HG SER A 4 -4.270 -2.568 -5.927 1.00 0.00 H new ATOM 47 N CYS A 5 -3.572 -2.123 -0.868 1.00 0.00 N ATOM 48 CA CYS A 5 -4.039 -2.914 0.258 1.00 0.00 C ATOM 49 C CYS A 5 -5.553 -3.053 0.276 1.00 0.00 C ATOM 50 O CYS A 5 -6.115 -3.581 1.234 1.00 0.00 O ATOM 51 CB CYS A 5 -3.524 -2.323 1.571 1.00 0.00 C ATOM 52 SG CYS A 5 -3.873 -0.548 1.789 1.00 0.00 S ATOM 0 H CYS A 5 -3.487 -1.123 -0.684 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.635 -3.920 0.143 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.968 -2.872 2.401 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.447 -2.478 1.627 1.00 0.00 H new ATOM 57 N VAL A 6 -6.184 -2.586 -0.808 1.00 0.00 N ATOM 58 CA VAL A 6 -7.644 -2.623 -0.992 1.00 0.00 C ATOM 59 C VAL A 6 -8.304 -3.828 -0.319 1.00 0.00 C ATOM 60 O VAL A 6 -9.289 -3.675 0.402 1.00 0.00 O ATOM 61 CB VAL A 6 -8.009 -2.639 -2.495 1.00 0.00 C ATOM 62 CG1 VAL A 6 -9.515 -2.546 -2.692 1.00 0.00 C ATOM 63 CG2 VAL A 6 -7.305 -1.513 -3.237 1.00 0.00 C ATOM 0 H VAL A 6 -5.690 -2.165 -1.595 1.00 0.00 H new ATOM 0 HA VAL A 6 -8.024 -1.719 -0.516 1.00 0.00 H new ATOM 0 HB VAL A 6 -7.669 -3.588 -2.909 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -9.744 -2.559 -3.758 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -9.999 -3.394 -2.206 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -9.883 -1.618 -2.253 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.578 -1.546 -4.292 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -7.606 -0.555 -2.814 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.226 -1.631 -3.138 1.00 0.00 H new ATOM 73 N TYR A 7 -7.758 -5.014 -0.552 1.00 0.00 N ATOM 74 CA TYR A 7 -8.299 -6.232 0.040 1.00 0.00 C ATOM 75 C TYR A 7 -7.196 -7.114 0.611 1.00 0.00 C ATOM 76 O TYR A 7 -7.456 -8.244 1.021 1.00 0.00 O ATOM 77 CB TYR A 7 -9.065 -7.041 -1.005 1.00 0.00 C ATOM 78 CG TYR A 7 -10.543 -6.720 -1.101 1.00 0.00 C ATOM 79 CD1 TYR A 7 -10.984 -5.464 -1.492 1.00 0.00 C ATOM 80 CD2 TYR A 7 -11.498 -7.683 -0.799 1.00 0.00 C ATOM 81 CE1 TYR A 7 -12.332 -5.174 -1.581 1.00 0.00 C ATOM 82 CE2 TYR A 7 -12.848 -7.402 -0.885 1.00 0.00 C ATOM 83 CZ TYR A 7 -13.260 -6.146 -1.276 1.00 0.00 C ATOM 84 OH TYR A 7 -14.603 -5.861 -1.362 1.00 0.00 O ATOM 0 H TYR A 7 -6.942 -5.159 -1.146 1.00 0.00 H new ATOM 0 HA TYR A 7 -8.967 -5.924 0.845 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -8.607 -6.874 -1.980 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -8.952 -8.101 -0.777 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -10.260 -4.699 -1.731 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -11.180 -8.668 -0.492 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -12.657 -4.191 -1.888 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -13.577 -8.163 -0.647 1.00 0.00 H new ATOM 0 HH TYR A 7 -15.122 -6.654 -1.115 1.00 0.00 H new ATOM 94 N ILE A 8 -5.973 -6.606 0.627 1.00 0.00 N ATOM 95 CA ILE A 8 -4.831 -7.379 1.133 1.00 0.00 C ATOM 96 C ILE A 8 -3.736 -6.475 1.681 1.00 0.00 C ATOM 97 O ILE A 8 -3.392 -5.473 1.070 1.00 0.00 O ATOM 98 CB ILE A 8 -4.201 -8.278 0.036 1.00 0.00 C ATOM 99 CG1 ILE A 8 -4.071 -7.506 -1.284 1.00 0.00 C ATOM 100 CG2 ILE A 8 -5.000 -9.559 -0.158 1.00 0.00 C ATOM 101 CD1 ILE A 8 -3.364 -8.280 -2.377 1.00 0.00 C ATOM 0 H ILE A 8 -5.739 -5.669 0.299 1.00 0.00 H new ATOM 0 HA ILE A 8 -5.233 -8.003 1.931 1.00 0.00 H new ATOM 0 HB ILE A 8 -3.202 -8.562 0.367 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -5.066 -7.230 -1.632 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.529 -6.578 -1.100 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -4.532 -10.166 -0.933 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -5.023 -10.119 0.777 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -6.018 -9.311 -0.457 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -3.310 -7.670 -3.279 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -2.356 -8.533 -2.050 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -3.916 -9.195 -2.591 1.00 0.00 H new ATOM 113 N PRO A 9 -3.166 -6.827 2.839 1.00 0.00 N ATOM 114 CA PRO A 9 -2.095 -6.045 3.458 1.00 0.00 C ATOM 115 C PRO A 9 -0.815 -6.046 2.626 1.00 0.00 C ATOM 116 O PRO A 9 -0.516 -7.014 1.926 1.00 0.00 O ATOM 117 CB PRO A 9 -1.853 -6.737 4.798 1.00 0.00 C ATOM 118 CG PRO A 9 -2.395 -8.116 4.632 1.00 0.00 C ATOM 119 CD PRO A 9 -3.513 -8.019 3.631 1.00 0.00 C ATOM 0 HA PRO A 9 -2.376 -4.996 3.554 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -0.791 -6.759 5.043 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -2.357 -6.211 5.609 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -1.620 -8.798 4.282 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -2.758 -8.507 5.582 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -3.572 -8.911 3.008 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -4.481 -7.908 4.120 1.00 0.00 H new ATOM 127 N CYS A 10 -0.073 -4.952 2.720 1.00 0.00 N ATOM 128 CA CYS A 10 1.183 -4.797 1.992 1.00 0.00 C ATOM 129 C CYS A 10 2.159 -5.899 2.384 1.00 0.00 C ATOM 130 O CYS A 10 2.331 -6.188 3.569 1.00 0.00 O ATOM 131 CB CYS A 10 1.796 -3.431 2.305 1.00 0.00 C ATOM 132 SG CYS A 10 0.583 -2.069 2.329 1.00 0.00 S ATOM 0 H CYS A 10 -0.321 -4.150 3.299 1.00 0.00 H new ATOM 0 HA CYS A 10 0.981 -4.868 0.923 1.00 0.00 H new ATOM 0 HB2 CYS A 10 2.293 -3.480 3.274 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.563 -3.209 1.564 1.00 0.00 H new ATOM 137 N THR A 11 2.780 -6.525 1.397 1.00 0.00 N ATOM 138 CA THR A 11 3.714 -7.601 1.667 1.00 0.00 C ATOM 139 C THR A 11 5.155 -7.202 1.336 1.00 0.00 C ATOM 140 O THR A 11 5.966 -6.967 2.235 1.00 0.00 O ATOM 141 CB THR A 11 3.330 -8.867 0.876 1.00 0.00 C ATOM 142 OG1 THR A 11 1.944 -9.167 1.089 1.00 0.00 O ATOM 143 CG2 THR A 11 4.178 -10.057 1.303 1.00 0.00 C ATOM 0 H THR A 11 2.654 -6.307 0.409 1.00 0.00 H new ATOM 0 HA THR A 11 3.658 -7.812 2.735 1.00 0.00 H new ATOM 0 HB THR A 11 3.510 -8.677 -0.182 1.00 0.00 H new ATOM 0 HG1 THR A 11 1.702 -9.971 0.584 1.00 0.00 H new ATOM 0 HG21 THR A 11 3.886 -10.936 0.729 1.00 0.00 H new ATOM 0 HG22 THR A 11 5.230 -9.838 1.121 1.00 0.00 H new ATOM 0 HG23 THR A 11 4.026 -10.250 2.365 1.00 0.00 H new ATOM 151 N VAL A 12 5.470 -7.107 0.050 1.00 0.00 N ATOM 152 CA VAL A 12 6.817 -6.736 -0.380 1.00 0.00 C ATOM 153 C VAL A 12 7.138 -5.332 0.091 1.00 0.00 C ATOM 154 O VAL A 12 8.178 -5.068 0.698 1.00 0.00 O ATOM 155 CB VAL A 12 6.958 -6.773 -1.918 1.00 0.00 C ATOM 156 CG1 VAL A 12 8.424 -6.732 -2.327 1.00 0.00 C ATOM 157 CG2 VAL A 12 6.263 -7.991 -2.505 1.00 0.00 C ATOM 0 H VAL A 12 4.815 -7.281 -0.713 1.00 0.00 H new ATOM 0 HA VAL A 12 7.506 -7.459 0.055 1.00 0.00 H new ATOM 0 HB VAL A 12 6.468 -5.886 -2.321 1.00 0.00 H new ATOM 0 HG11 VAL A 12 8.499 -6.759 -3.414 1.00 0.00 H new ATOM 0 HG12 VAL A 12 8.880 -5.815 -1.954 1.00 0.00 H new ATOM 0 HG13 VAL A 12 8.943 -7.593 -1.906 1.00 0.00 H new ATOM 0 HG21 VAL A 12 6.380 -7.989 -3.589 1.00 0.00 H new ATOM 0 HG22 VAL A 12 6.708 -8.897 -2.094 1.00 0.00 H new ATOM 0 HG23 VAL A 12 5.203 -7.961 -2.254 1.00 0.00 H new ATOM 167 N THR A 13 6.215 -4.446 -0.197 1.00 0.00 N ATOM 168 CA THR A 13 6.325 -3.055 0.159 1.00 0.00 C ATOM 169 C THR A 13 6.317 -2.857 1.671 1.00 0.00 C ATOM 170 O THR A 13 6.723 -1.805 2.165 1.00 0.00 O ATOM 171 CB THR A 13 5.191 -2.261 -0.500 1.00 0.00 C ATOM 172 OG1 THR A 13 3.924 -2.784 -0.088 1.00 0.00 O ATOM 173 CG2 THR A 13 5.309 -2.353 -2.014 1.00 0.00 C ATOM 0 H THR A 13 5.354 -4.676 -0.693 1.00 0.00 H new ATOM 0 HA THR A 13 7.282 -2.684 -0.208 1.00 0.00 H new ATOM 0 HB THR A 13 5.266 -1.218 -0.193 1.00 0.00 H new ATOM 0 HG1 THR A 13 3.265 -2.060 -0.060 1.00 0.00 H new ATOM 0 HG21 THR A 13 4.501 -1.787 -2.477 1.00 0.00 H new ATOM 0 HG22 THR A 13 6.268 -1.941 -2.330 1.00 0.00 H new ATOM 0 HG23 THR A 13 5.243 -3.397 -2.321 1.00 0.00 H new ATOM 181 N ALA A 14 5.891 -3.883 2.408 1.00 0.00 N ATOM 182 CA ALA A 14 5.876 -3.811 3.861 1.00 0.00 C ATOM 183 C ALA A 14 7.306 -3.742 4.362 1.00 0.00 C ATOM 184 O ALA A 14 7.612 -3.028 5.313 1.00 0.00 O ATOM 185 CB ALA A 14 5.150 -5.000 4.466 1.00 0.00 C ATOM 0 H ALA A 14 5.555 -4.766 2.022 1.00 0.00 H new ATOM 0 HA ALA A 14 5.335 -2.916 4.168 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.157 -4.916 5.553 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.120 -5.017 4.110 1.00 0.00 H new ATOM 0 HB3 ALA A 14 5.652 -5.921 4.170 1.00 0.00 H new ATOM 191 N LEU A 15 8.182 -4.472 3.678 1.00 0.00 N ATOM 192 CA LEU A 15 9.598 -4.487 4.014 1.00 0.00 C ATOM 193 C LEU A 15 10.211 -3.130 3.703 1.00 0.00 C ATOM 194 O LEU A 15 11.202 -2.724 4.304 1.00 0.00 O ATOM 195 CB LEU A 15 10.321 -5.587 3.231 1.00 0.00 C ATOM 196 CG LEU A 15 9.785 -7.003 3.452 1.00 0.00 C ATOM 197 CD1 LEU A 15 10.519 -7.995 2.563 1.00 0.00 C ATOM 198 CD2 LEU A 15 9.912 -7.402 4.915 1.00 0.00 C ATOM 0 H LEU A 15 7.932 -5.063 2.885 1.00 0.00 H new ATOM 0 HA LEU A 15 9.708 -4.694 5.078 1.00 0.00 H new ATOM 0 HB2 LEU A 15 10.260 -5.354 2.168 1.00 0.00 H new ATOM 0 HB3 LEU A 15 11.377 -5.569 3.501 1.00 0.00 H new ATOM 0 HG LEU A 15 8.729 -7.016 3.184 1.00 0.00 H new ATOM 0 HD11 LEU A 15 10.125 -8.997 2.733 1.00 0.00 H new ATOM 0 HD12 LEU A 15 10.376 -7.722 1.518 1.00 0.00 H new ATOM 0 HD13 LEU A 15 11.583 -7.978 2.800 1.00 0.00 H new ATOM 0 HD21 LEU A 15 9.525 -8.412 5.052 1.00 0.00 H new ATOM 0 HD22 LEU A 15 10.961 -7.372 5.211 1.00 0.00 H new ATOM 0 HD23 LEU A 15 9.341 -6.708 5.532 1.00 0.00 H new ATOM 210 N LEU A 16 9.593 -2.432 2.759 1.00 0.00 N ATOM 211 CA LEU A 16 10.049 -1.107 2.356 1.00 0.00 C ATOM 212 C LEU A 16 9.560 -0.061 3.350 1.00 0.00 C ATOM 213 O LEU A 16 10.079 1.054 3.404 1.00 0.00 O ATOM 214 CB LEU A 16 9.548 -0.762 0.952 1.00 0.00 C ATOM 215 CG LEU A 16 9.877 -1.792 -0.132 1.00 0.00 C ATOM 216 CD1 LEU A 16 9.280 -1.371 -1.466 1.00 0.00 C ATOM 217 CD2 LEU A 16 11.382 -1.976 -0.257 1.00 0.00 C ATOM 0 H LEU A 16 8.770 -2.763 2.255 1.00 0.00 H new ATOM 0 HA LEU A 16 11.139 -1.111 2.343 1.00 0.00 H new ATOM 0 HB2 LEU A 16 8.466 -0.634 0.992 1.00 0.00 H new ATOM 0 HB3 LEU A 16 9.972 0.198 0.658 1.00 0.00 H new ATOM 0 HG LEU A 16 9.437 -2.746 0.157 1.00 0.00 H new ATOM 0 HD11 LEU A 16 9.524 -2.115 -2.225 1.00 0.00 H new ATOM 0 HD12 LEU A 16 8.197 -1.291 -1.371 1.00 0.00 H new ATOM 0 HD13 LEU A 16 9.691 -0.405 -1.760 1.00 0.00 H new ATOM 0 HD21 LEU A 16 11.595 -2.712 -1.032 1.00 0.00 H new ATOM 0 HD22 LEU A 16 11.844 -1.025 -0.522 1.00 0.00 H new ATOM 0 HD23 LEU A 16 11.786 -2.323 0.694 1.00 0.00 H new ATOM 229 N GLY A 17 8.550 -0.431 4.128 1.00 0.00 N ATOM 230 CA GLY A 17 7.993 0.472 5.111 1.00 0.00 C ATOM 231 C GLY A 17 6.682 1.084 4.660 1.00 0.00 C ATOM 232 O GLY A 17 6.104 1.912 5.363 1.00 0.00 O ATOM 0 H GLY A 17 8.105 -1.348 4.093 1.00 0.00 H new ATOM 0 HA2 GLY A 17 7.837 -0.066 6.046 1.00 0.00 H new ATOM 0 HA3 GLY A 17 8.710 1.267 5.317 1.00 0.00 H new ATOM 236 N CYS A 18 6.202 0.674 3.491 1.00 0.00 N ATOM 237 CA CYS A 18 4.947 1.196 2.972 1.00 0.00 C ATOM 238 C CYS A 18 3.770 0.735 3.812 1.00 0.00 C ATOM 239 O CYS A 18 3.516 -0.461 3.963 1.00 0.00 O ATOM 240 CB CYS A 18 4.745 0.815 1.507 1.00 0.00 C ATOM 241 SG CYS A 18 5.406 2.043 0.331 1.00 0.00 S ATOM 0 H CYS A 18 6.659 -0.012 2.891 1.00 0.00 H new ATOM 0 HA CYS A 18 5.001 2.283 3.031 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.224 -0.147 1.322 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.680 0.682 1.319 1.00 0.00 H new ATOM 246 N SER A 19 3.061 1.706 4.354 1.00 0.00 N ATOM 247 CA SER A 19 1.906 1.449 5.188 1.00 0.00 C ATOM 248 C SER A 19 0.623 1.583 4.380 1.00 0.00 C ATOM 249 O SER A 19 0.557 2.363 3.427 1.00 0.00 O ATOM 250 CB SER A 19 1.898 2.418 6.369 1.00 0.00 C ATOM 251 OG SER A 19 3.117 2.344 7.089 1.00 0.00 O ATOM 0 H SER A 19 3.271 2.696 4.228 1.00 0.00 H new ATOM 0 HA SER A 19 1.963 0.428 5.567 1.00 0.00 H new ATOM 0 HB2 SER A 19 1.744 3.435 6.009 1.00 0.00 H new ATOM 0 HB3 SER A 19 1.064 2.184 7.031 1.00 0.00 H new ATOM 0 HG SER A 19 3.092 2.973 7.840 1.00 0.00 H new ATOM 257 N CYS A 20 -0.389 0.815 4.758 1.00 0.00 N ATOM 258 CA CYS A 20 -1.670 0.849 4.071 1.00 0.00 C ATOM 259 C CYS A 20 -2.395 2.157 4.364 1.00 0.00 C ATOM 260 O CYS A 20 -2.678 2.479 5.518 1.00 0.00 O ATOM 261 CB CYS A 20 -2.533 -0.339 4.507 1.00 0.00 C ATOM 262 SG CYS A 20 -4.206 -0.362 3.781 1.00 0.00 S ATOM 0 H CYS A 20 -0.346 0.160 5.539 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.491 0.782 2.998 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.021 -1.263 4.238 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.622 -0.329 5.593 1.00 0.00 H new ATOM 267 N SER A 21 -2.690 2.907 3.316 1.00 0.00 N ATOM 268 CA SER A 21 -3.382 4.178 3.446 1.00 0.00 C ATOM 269 C SER A 21 -4.206 4.432 2.191 1.00 0.00 C ATOM 270 O SER A 21 -3.683 4.380 1.085 1.00 0.00 O ATOM 271 CB SER A 21 -2.376 5.312 3.664 1.00 0.00 C ATOM 272 OG SER A 21 -1.585 5.075 4.818 1.00 0.00 O ATOM 0 H SER A 21 -2.458 2.654 2.356 1.00 0.00 H new ATOM 0 HA SER A 21 -4.045 4.142 4.310 1.00 0.00 H new ATOM 0 HB2 SER A 21 -1.732 5.404 2.790 1.00 0.00 H new ATOM 0 HB3 SER A 21 -2.907 6.258 3.770 1.00 0.00 H new ATOM 0 HG SER A 21 -0.949 5.811 4.936 1.00 0.00 H new ATOM 278 N ASN A 22 -5.497 4.682 2.371 1.00 0.00 N ATOM 279 CA ASN A 22 -6.405 4.926 1.249 1.00 0.00 C ATOM 280 C ASN A 22 -6.419 3.743 0.282 1.00 0.00 C ATOM 281 O ASN A 22 -6.527 3.919 -0.931 1.00 0.00 O ATOM 282 CB ASN A 22 -6.034 6.212 0.503 1.00 0.00 C ATOM 283 CG ASN A 22 -6.468 7.461 1.244 1.00 0.00 C ATOM 284 OD1 ASN A 22 -6.090 7.682 2.393 1.00 0.00 O ATOM 285 ND2 ASN A 22 -7.269 8.289 0.590 1.00 0.00 N ATOM 0 H ASN A 22 -5.944 4.722 3.287 1.00 0.00 H new ATOM 0 HA ASN A 22 -7.406 5.045 1.663 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -4.955 6.241 0.350 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -6.495 6.201 -0.484 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -7.594 9.145 1.039 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -7.561 8.070 -0.363 1.00 0.00 H new ATOM 292 N ARG A 23 -6.323 2.538 0.849 1.00 0.00 N ATOM 293 CA ARG A 23 -6.340 1.285 0.085 1.00 0.00 C ATOM 294 C ARG A 23 -5.082 1.097 -0.772 1.00 0.00 C ATOM 295 O ARG A 23 -5.062 0.264 -1.680 1.00 0.00 O ATOM 296 CB ARG A 23 -7.592 1.215 -0.796 1.00 0.00 C ATOM 297 CG ARG A 23 -8.888 1.123 -0.007 1.00 0.00 C ATOM 298 CD ARG A 23 -10.082 1.564 -0.841 1.00 0.00 C ATOM 299 NE ARG A 23 -10.191 0.822 -2.097 1.00 0.00 N ATOM 300 CZ ARG A 23 -11.135 1.045 -3.014 1.00 0.00 C ATOM 301 NH1 ARG A 23 -12.053 1.984 -2.811 1.00 0.00 N ATOM 302 NH2 ARG A 23 -11.159 0.328 -4.135 1.00 0.00 N ATOM 0 H ARG A 23 -6.231 2.402 1.856 1.00 0.00 H new ATOM 0 HA ARG A 23 -6.358 0.473 0.812 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -7.627 2.098 -1.434 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -7.515 0.349 -1.454 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -9.038 0.097 0.330 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -8.817 1.745 0.885 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -10.996 1.429 -0.262 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -9.997 2.629 -1.058 1.00 0.00 H new ATOM 0 HE ARG A 23 -9.505 0.091 -2.283 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -12.037 2.536 -1.953 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -12.774 2.153 -3.513 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -10.455 -0.393 -4.294 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -11.881 0.500 -4.835 1.00 0.00 H new ATOM 316 N VAL A 24 -4.026 1.837 -0.470 1.00 0.00 N ATOM 317 CA VAL A 24 -2.777 1.717 -1.210 1.00 0.00 C ATOM 318 C VAL A 24 -1.584 1.888 -0.266 1.00 0.00 C ATOM 319 O VAL A 24 -1.653 2.634 0.708 1.00 0.00 O ATOM 320 CB VAL A 24 -2.710 2.732 -2.380 1.00 0.00 C ATOM 321 CG1 VAL A 24 -2.759 4.166 -1.875 1.00 0.00 C ATOM 322 CG2 VAL A 24 -1.472 2.500 -3.235 1.00 0.00 C ATOM 0 H VAL A 24 -4.008 2.527 0.281 1.00 0.00 H new ATOM 0 HA VAL A 24 -2.736 0.719 -1.645 1.00 0.00 H new ATOM 0 HB VAL A 24 -3.588 2.571 -3.005 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -2.710 4.852 -2.721 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -3.689 4.328 -1.330 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -1.913 4.347 -1.212 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -1.450 3.226 -4.048 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -0.579 2.616 -2.621 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -1.499 1.492 -3.649 1.00 0.00 H new ATOM 332 N CYS A 25 -0.511 1.162 -0.529 1.00 0.00 N ATOM 333 CA CYS A 25 0.670 1.218 0.320 1.00 0.00 C ATOM 334 C CYS A 25 1.556 2.413 -0.036 1.00 0.00 C ATOM 335 O CYS A 25 2.051 2.524 -1.164 1.00 0.00 O ATOM 336 CB CYS A 25 1.442 -0.093 0.192 1.00 0.00 C ATOM 337 SG CYS A 25 0.388 -1.569 0.374 1.00 0.00 S ATOM 0 H CYS A 25 -0.432 0.527 -1.323 1.00 0.00 H new ATOM 0 HA CYS A 25 0.355 1.351 1.355 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.934 -0.124 -0.780 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.227 -0.120 0.948 1.00 0.00 H new ATOM 342 N TYR A 26 1.752 3.303 0.933 1.00 0.00 N ATOM 343 CA TYR A 26 2.570 4.498 0.740 1.00 0.00 C ATOM 344 C TYR A 26 3.579 4.670 1.867 1.00 0.00 C ATOM 345 O TYR A 26 3.327 4.285 3.010 1.00 0.00 O ATOM 346 CB TYR A 26 1.699 5.756 0.668 1.00 0.00 C ATOM 347 CG TYR A 26 1.284 6.164 -0.729 1.00 0.00 C ATOM 348 CD1 TYR A 26 0.681 5.267 -1.597 1.00 0.00 C ATOM 349 CD2 TYR A 26 1.497 7.463 -1.174 1.00 0.00 C ATOM 350 CE1 TYR A 26 0.302 5.649 -2.869 1.00 0.00 C ATOM 351 CE2 TYR A 26 1.121 7.852 -2.445 1.00 0.00 C ATOM 352 CZ TYR A 26 0.523 6.942 -3.288 1.00 0.00 C ATOM 353 OH TYR A 26 0.147 7.325 -4.555 1.00 0.00 O ATOM 0 H TYR A 26 1.352 3.218 1.867 1.00 0.00 H new ATOM 0 HA TYR A 26 3.102 4.365 -0.202 1.00 0.00 H new ATOM 0 HB2 TYR A 26 0.802 5.594 1.265 1.00 0.00 H new ATOM 0 HB3 TYR A 26 2.242 6.583 1.126 1.00 0.00 H new ATOM 0 HD1 TYR A 26 0.505 4.252 -1.273 1.00 0.00 H new ATOM 0 HD2 TYR A 26 1.964 8.180 -0.515 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -0.166 4.937 -3.532 1.00 0.00 H new ATOM 0 HE2 TYR A 26 1.295 8.865 -2.776 1.00 0.00 H new ATOM 0 HH TYR A 26 0.372 8.269 -4.692 1.00 0.00 H new ATOM 363 N ASN A 27 4.711 5.265 1.526 1.00 0.00 N ATOM 364 CA ASN A 27 5.787 5.532 2.483 1.00 0.00 C ATOM 365 C ASN A 27 6.690 6.605 1.903 1.00 0.00 C ATOM 366 O ASN A 27 7.809 6.338 1.465 1.00 0.00 O ATOM 367 CB ASN A 27 6.570 4.253 2.797 1.00 0.00 C ATOM 368 CG ASN A 27 7.781 4.479 3.680 1.00 0.00 C ATOM 369 OD1 ASN A 27 7.721 5.201 4.673 1.00 0.00 O ATOM 370 ND2 ASN A 27 8.881 3.830 3.335 1.00 0.00 N ATOM 0 H ASN A 27 4.915 5.579 0.577 1.00 0.00 H new ATOM 0 HA ASN A 27 5.366 5.884 3.425 1.00 0.00 H new ATOM 0 HB2 ASN A 27 5.904 3.541 3.285 1.00 0.00 H new ATOM 0 HB3 ASN A 27 6.894 3.797 1.861 1.00 0.00 H new ATOM 0 HD21 ASN A 27 9.724 3.918 3.902 1.00 0.00 H new ATOM 0 HD22 ASN A 27 8.886 3.241 2.502 1.00 0.00 H new ATOM 377 N GLY A 28 6.152 7.816 1.827 1.00 0.00 N ATOM 378 CA GLY A 28 6.875 8.919 1.222 1.00 0.00 C ATOM 379 C GLY A 28 6.739 8.842 -0.280 1.00 0.00 C ATOM 380 O GLY A 28 6.371 9.809 -0.944 1.00 0.00 O ATOM 0 H GLY A 28 5.224 8.055 2.175 1.00 0.00 H new ATOM 0 HA2 GLY A 28 6.483 9.869 1.586 1.00 0.00 H new ATOM 0 HA3 GLY A 28 7.927 8.879 1.506 1.00 0.00 H new ATOM 384 N ILE A 29 6.989 7.652 -0.790 1.00 0.00 N ATOM 385 CA ILE A 29 6.861 7.352 -2.195 1.00 0.00 C ATOM 386 C ILE A 29 5.762 6.308 -2.369 1.00 0.00 C ATOM 387 O ILE A 29 5.478 5.538 -1.436 1.00 0.00 O ATOM 388 CB ILE A 29 8.183 6.819 -2.796 1.00 0.00 C ATOM 389 CG1 ILE A 29 8.672 5.590 -2.019 1.00 0.00 C ATOM 390 CG2 ILE A 29 9.243 7.914 -2.797 1.00 0.00 C ATOM 391 CD1 ILE A 29 9.906 4.943 -2.613 1.00 0.00 C ATOM 0 H ILE A 29 7.291 6.857 -0.227 1.00 0.00 H new ATOM 0 HA ILE A 29 6.611 8.272 -2.723 1.00 0.00 H new ATOM 0 HB ILE A 29 7.999 6.517 -3.827 1.00 0.00 H new ATOM 0 HG12 ILE A 29 8.886 5.883 -0.991 1.00 0.00 H new ATOM 0 HG13 ILE A 29 7.870 4.853 -1.980 1.00 0.00 H new ATOM 0 HG21 ILE A 29 10.168 7.525 -3.223 1.00 0.00 H new ATOM 0 HG22 ILE A 29 8.895 8.757 -3.394 1.00 0.00 H new ATOM 0 HG23 ILE A 29 9.425 8.245 -1.775 1.00 0.00 H new ATOM 0 HD11 ILE A 29 10.191 4.081 -2.009 1.00 0.00 H new ATOM 0 HD12 ILE A 29 9.692 4.618 -3.631 1.00 0.00 H new ATOM 0 HD13 ILE A 29 10.724 5.663 -2.627 1.00 0.00 H new ATOM 403 N PRO A 30 5.110 6.277 -3.535 1.00 0.00 N ATOM 404 CA PRO A 30 4.035 5.330 -3.812 1.00 0.00 C ATOM 405 C PRO A 30 4.574 3.934 -4.103 1.00 0.00 C ATOM 406 O PRO A 30 5.413 3.757 -4.987 1.00 0.00 O ATOM 407 CB PRO A 30 3.350 5.901 -5.066 1.00 0.00 C ATOM 408 CG PRO A 30 3.999 7.224 -5.325 1.00 0.00 C ATOM 409 CD PRO A 30 5.350 7.164 -4.675 1.00 0.00 C ATOM 0 HA PRO A 30 3.362 5.221 -2.961 1.00 0.00 H new ATOM 0 HB2 PRO A 30 3.475 5.232 -5.917 1.00 0.00 H new ATOM 0 HB3 PRO A 30 2.278 6.017 -4.906 1.00 0.00 H new ATOM 0 HG2 PRO A 30 4.090 7.410 -6.395 1.00 0.00 H new ATOM 0 HG3 PRO A 30 3.404 8.037 -4.910 1.00 0.00 H new ATOM 0 HD2 PRO A 30 6.108 6.764 -5.349 1.00 0.00 H new ATOM 0 HD3 PRO A 30 5.693 8.149 -4.358 1.00 0.00 H new