USER MOD reduce.3.24.130724 H: found=0, std=0, add=203, rem=0, adj=9 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+ 156:sc= 0.696 (180deg=0.309) USER MOD Single : A 4 SER OG : rot 180:sc= 0.00419 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 -76:sc= 0.319 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 :FLIP amide:sc= -0.0674 F(o=-2!,f=-0.067) USER MOD Single : A 26 TYR OH : rot -64:sc= 0.908 USER MOD Single : A 27 ASN : amide:sc= -0.589 K(o=-0.59,f=-3.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.006 3.020 -3.281 1.00 0.00 N ATOM 2 CA CYS A 1 4.400 1.625 -3.316 1.00 0.00 C ATOM 3 C CYS A 1 3.649 0.875 -4.405 1.00 0.00 C ATOM 4 O CYS A 1 2.535 1.249 -4.773 1.00 0.00 O ATOM 5 CB CYS A 1 4.158 1.000 -1.956 1.00 0.00 C ATOM 6 SG CYS A 1 4.791 2.022 -0.586 1.00 0.00 S ATOM 0 H3 CYS A 1 4.189 3.409 -2.334 1.00 0.00 H new ATOM 0 HA CYS A 1 5.462 1.560 -3.551 1.00 0.00 H new ATOM 0 HB2 CYS A 1 3.088 0.840 -1.820 1.00 0.00 H new ATOM 0 HB3 CYS A 1 4.634 0.020 -1.922 1.00 0.00 H new ATOM 11 N ALA A 2 4.264 -0.177 -4.930 1.00 0.00 N ATOM 12 CA ALA A 2 3.655 -0.960 -5.992 1.00 0.00 C ATOM 13 C ALA A 2 2.728 -2.042 -5.449 1.00 0.00 C ATOM 14 O ALA A 2 2.716 -3.165 -5.949 1.00 0.00 O ATOM 15 CB ALA A 2 4.734 -1.571 -6.876 1.00 0.00 C ATOM 0 H ALA A 2 5.184 -0.506 -4.636 1.00 0.00 H new ATOM 0 HA ALA A 2 3.042 -0.285 -6.589 1.00 0.00 H new ATOM 0 HB1 ALA A 2 4.267 -2.156 -7.669 1.00 0.00 H new ATOM 0 HB2 ALA A 2 5.336 -0.777 -7.318 1.00 0.00 H new ATOM 0 HB3 ALA A 2 5.373 -2.219 -6.275 1.00 0.00 H new ATOM 21 N GLU A 3 1.939 -1.693 -4.441 1.00 0.00 N ATOM 22 CA GLU A 3 0.995 -2.634 -3.847 1.00 0.00 C ATOM 23 C GLU A 3 -0.227 -1.901 -3.320 1.00 0.00 C ATOM 24 O GLU A 3 -0.115 -0.832 -2.714 1.00 0.00 O ATOM 25 CB GLU A 3 1.627 -3.426 -2.694 1.00 0.00 C ATOM 26 CG GLU A 3 2.652 -4.466 -3.120 1.00 0.00 C ATOM 27 CD GLU A 3 3.069 -5.365 -1.973 1.00 0.00 C ATOM 28 OE1 GLU A 3 3.446 -4.836 -0.911 1.00 0.00 O ATOM 29 OE2 GLU A 3 3.042 -6.598 -2.127 1.00 0.00 O ATOM 0 H GLU A 3 1.933 -0.765 -4.017 1.00 0.00 H new ATOM 0 HA GLU A 3 0.705 -3.330 -4.634 1.00 0.00 H new ATOM 0 HB2 GLU A 3 2.105 -2.725 -2.009 1.00 0.00 H new ATOM 0 HB3 GLU A 3 0.834 -3.925 -2.137 1.00 0.00 H new ATOM 0 HG2 GLU A 3 2.237 -5.074 -3.923 1.00 0.00 H new ATOM 0 HG3 GLU A 3 3.531 -3.963 -3.523 1.00 0.00 H new ATOM 36 N SER A 4 -1.387 -2.493 -3.529 1.00 0.00 N ATOM 37 CA SER A 4 -2.629 -1.928 -3.049 1.00 0.00 C ATOM 38 C SER A 4 -3.164 -2.804 -1.927 1.00 0.00 C ATOM 39 O SER A 4 -3.298 -4.016 -2.083 1.00 0.00 O ATOM 40 CB SER A 4 -3.637 -1.807 -4.187 1.00 0.00 C ATOM 41 OG SER A 4 -3.484 -2.865 -5.120 1.00 0.00 O ATOM 0 H SER A 4 -1.493 -3.373 -4.033 1.00 0.00 H new ATOM 0 HA SER A 4 -2.455 -0.923 -2.664 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.649 -1.818 -3.783 1.00 0.00 H new ATOM 0 HB3 SER A 4 -3.506 -0.850 -4.693 1.00 0.00 H new ATOM 0 HG SER A 4 -4.143 -2.765 -5.839 1.00 0.00 H new ATOM 47 N CYS A 5 -3.439 -2.196 -0.790 1.00 0.00 N ATOM 48 CA CYS A 5 -3.924 -2.940 0.362 1.00 0.00 C ATOM 49 C CYS A 5 -5.438 -3.097 0.353 1.00 0.00 C ATOM 50 O CYS A 5 -6.009 -3.640 1.299 1.00 0.00 O ATOM 51 CB CYS A 5 -3.448 -2.278 1.658 1.00 0.00 C ATOM 52 SG CYS A 5 -3.652 -0.467 1.700 1.00 0.00 S ATOM 0 H CYS A 5 -3.336 -1.193 -0.636 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.505 -3.945 0.304 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.995 -2.712 2.495 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.395 -2.516 1.807 1.00 0.00 H new ATOM 57 N VAL A 6 -6.062 -2.627 -0.731 1.00 0.00 N ATOM 58 CA VAL A 6 -7.520 -2.678 -0.928 1.00 0.00 C ATOM 59 C VAL A 6 -8.165 -3.931 -0.331 1.00 0.00 C ATOM 60 O VAL A 6 -9.187 -3.843 0.347 1.00 0.00 O ATOM 61 CB VAL A 6 -7.887 -2.621 -2.430 1.00 0.00 C ATOM 62 CG1 VAL A 6 -9.385 -2.422 -2.615 1.00 0.00 C ATOM 63 CG2 VAL A 6 -7.115 -1.523 -3.145 1.00 0.00 C ATOM 0 H VAL A 6 -5.565 -2.194 -1.509 1.00 0.00 H new ATOM 0 HA VAL A 6 -7.908 -1.804 -0.405 1.00 0.00 H new ATOM 0 HB VAL A 6 -7.607 -3.576 -2.874 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -9.618 -2.385 -3.679 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -9.922 -3.251 -2.154 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -9.689 -1.487 -2.144 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.395 -1.508 -4.198 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -7.351 -0.559 -2.693 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.045 -1.713 -3.056 1.00 0.00 H new ATOM 73 N TYR A 7 -7.573 -5.090 -0.591 1.00 0.00 N ATOM 74 CA TYR A 7 -8.109 -6.347 -0.081 1.00 0.00 C ATOM 75 C TYR A 7 -7.063 -7.147 0.686 1.00 0.00 C ATOM 76 O TYR A 7 -7.366 -8.222 1.199 1.00 0.00 O ATOM 77 CB TYR A 7 -8.632 -7.207 -1.232 1.00 0.00 C ATOM 78 CG TYR A 7 -10.081 -6.960 -1.600 1.00 0.00 C ATOM 79 CD1 TYR A 7 -10.526 -5.698 -1.970 1.00 0.00 C ATOM 80 CD2 TYR A 7 -11.004 -7.998 -1.575 1.00 0.00 C ATOM 81 CE1 TYR A 7 -11.847 -5.477 -2.305 1.00 0.00 C ATOM 82 CE2 TYR A 7 -12.327 -7.785 -1.909 1.00 0.00 C ATOM 83 CZ TYR A 7 -12.744 -6.523 -2.274 1.00 0.00 C ATOM 84 OH TYR A 7 -14.060 -6.306 -2.608 1.00 0.00 O ATOM 0 H TYR A 7 -6.725 -5.186 -1.150 1.00 0.00 H new ATOM 0 HA TYR A 7 -8.919 -6.090 0.601 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -8.013 -7.029 -2.111 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -8.513 -8.257 -0.966 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -9.827 -4.875 -1.996 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -10.681 -8.988 -1.290 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -12.176 -4.489 -2.590 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -13.031 -8.603 -1.884 1.00 0.00 H new ATOM 0 HH TYR A 7 -14.559 -7.147 -2.536 1.00 0.00 H new ATOM 94 N ILE A 8 -5.838 -6.638 0.750 1.00 0.00 N ATOM 95 CA ILE A 8 -4.751 -7.343 1.441 1.00 0.00 C ATOM 96 C ILE A 8 -3.660 -6.385 1.896 1.00 0.00 C ATOM 97 O ILE A 8 -3.269 -5.492 1.158 1.00 0.00 O ATOM 98 CB ILE A 8 -4.084 -8.421 0.544 1.00 0.00 C ATOM 99 CG1 ILE A 8 -3.903 -7.897 -0.886 1.00 0.00 C ATOM 100 CG2 ILE A 8 -4.875 -9.723 0.555 1.00 0.00 C ATOM 101 CD1 ILE A 8 -3.160 -8.852 -1.798 1.00 0.00 C ATOM 0 H ILE A 8 -5.568 -5.746 0.336 1.00 0.00 H new ATOM 0 HA ILE A 8 -5.218 -7.821 2.302 1.00 0.00 H new ATOM 0 HB ILE A 8 -3.098 -8.636 0.956 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -4.884 -7.690 -1.314 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.364 -6.950 -0.851 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -4.380 -10.455 -0.083 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -4.929 -10.107 1.574 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -5.883 -9.540 0.182 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -3.071 -8.412 -2.791 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -2.165 -9.041 -1.395 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -3.708 -9.792 -1.865 1.00 0.00 H new ATOM 113 N PRO A 9 -3.144 -6.573 3.119 1.00 0.00 N ATOM 114 CA PRO A 9 -2.079 -5.729 3.671 1.00 0.00 C ATOM 115 C PRO A 9 -0.801 -5.784 2.831 1.00 0.00 C ATOM 116 O PRO A 9 -0.511 -6.799 2.193 1.00 0.00 O ATOM 117 CB PRO A 9 -1.825 -6.321 5.063 1.00 0.00 C ATOM 118 CG PRO A 9 -3.044 -7.118 5.376 1.00 0.00 C ATOM 119 CD PRO A 9 -3.548 -7.630 4.058 1.00 0.00 C ATOM 0 HA PRO A 9 -2.368 -4.678 3.690 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -0.933 -6.947 5.068 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -1.667 -5.536 5.802 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.810 -7.941 6.052 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -3.797 -6.504 5.870 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -3.102 -8.591 3.801 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -4.629 -7.772 4.066 1.00 0.00 H new ATOM 127 N CYS A 10 -0.051 -4.682 2.839 1.00 0.00 N ATOM 128 CA CYS A 10 1.200 -4.574 2.089 1.00 0.00 C ATOM 129 C CYS A 10 2.115 -5.757 2.402 1.00 0.00 C ATOM 130 O CYS A 10 2.313 -6.100 3.568 1.00 0.00 O ATOM 131 CB CYS A 10 1.896 -3.259 2.455 1.00 0.00 C ATOM 132 SG CYS A 10 0.794 -1.807 2.392 1.00 0.00 S ATOM 0 H CYS A 10 -0.293 -3.842 3.364 1.00 0.00 H new ATOM 0 HA CYS A 10 0.979 -4.585 1.022 1.00 0.00 H new ATOM 0 HB2 CYS A 10 2.312 -3.345 3.459 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.733 -3.099 1.775 1.00 0.00 H new ATOM 137 N THR A 11 2.654 -6.388 1.368 1.00 0.00 N ATOM 138 CA THR A 11 3.525 -7.535 1.557 1.00 0.00 C ATOM 139 C THR A 11 4.959 -7.225 1.125 1.00 0.00 C ATOM 140 O THR A 11 5.851 -7.096 1.963 1.00 0.00 O ATOM 141 CB THR A 11 2.995 -8.757 0.782 1.00 0.00 C ATOM 142 OG1 THR A 11 1.620 -8.987 1.120 1.00 0.00 O ATOM 143 CG2 THR A 11 3.810 -10.004 1.101 1.00 0.00 C ATOM 0 H THR A 11 2.503 -6.125 0.394 1.00 0.00 H new ATOM 0 HA THR A 11 3.532 -7.767 2.622 1.00 0.00 H new ATOM 0 HB THR A 11 3.085 -8.548 -0.284 1.00 0.00 H new ATOM 0 HG1 THR A 11 1.287 -9.764 0.624 1.00 0.00 H new ATOM 0 HG21 THR A 11 3.414 -10.851 0.540 1.00 0.00 H new ATOM 0 HG22 THR A 11 4.851 -9.839 0.823 1.00 0.00 H new ATOM 0 HG23 THR A 11 3.749 -10.215 2.169 1.00 0.00 H new ATOM 151 N VAL A 12 5.177 -7.081 -0.176 1.00 0.00 N ATOM 152 CA VAL A 12 6.507 -6.772 -0.687 1.00 0.00 C ATOM 153 C VAL A 12 6.953 -5.415 -0.171 1.00 0.00 C ATOM 154 O VAL A 12 8.050 -5.255 0.379 1.00 0.00 O ATOM 155 CB VAL A 12 6.542 -6.744 -2.231 1.00 0.00 C ATOM 156 CG1 VAL A 12 7.970 -6.601 -2.736 1.00 0.00 C ATOM 157 CG2 VAL A 12 5.887 -7.983 -2.817 1.00 0.00 C ATOM 0 H VAL A 12 4.456 -7.172 -0.892 1.00 0.00 H new ATOM 0 HA VAL A 12 7.177 -7.558 -0.339 1.00 0.00 H new ATOM 0 HB VAL A 12 5.973 -5.875 -2.562 1.00 0.00 H new ATOM 0 HG11 VAL A 12 7.970 -6.584 -3.826 1.00 0.00 H new ATOM 0 HG12 VAL A 12 8.398 -5.673 -2.358 1.00 0.00 H new ATOM 0 HG13 VAL A 12 8.566 -7.444 -2.386 1.00 0.00 H new ATOM 0 HG21 VAL A 12 5.927 -7.935 -3.905 1.00 0.00 H new ATOM 0 HG22 VAL A 12 6.416 -8.872 -2.473 1.00 0.00 H new ATOM 0 HG23 VAL A 12 4.847 -8.032 -2.494 1.00 0.00 H new ATOM 167 N THR A 13 6.078 -4.442 -0.338 1.00 0.00 N ATOM 168 CA THR A 13 6.342 -3.089 0.095 1.00 0.00 C ATOM 169 C THR A 13 6.403 -2.991 1.617 1.00 0.00 C ATOM 170 O THR A 13 6.849 -1.984 2.161 1.00 0.00 O ATOM 171 CB THR A 13 5.291 -2.116 -0.464 1.00 0.00 C ATOM 172 OG1 THR A 13 3.993 -2.416 0.063 1.00 0.00 O ATOM 173 CG2 THR A 13 5.258 -2.190 -1.983 1.00 0.00 C ATOM 0 H THR A 13 5.166 -4.570 -0.777 1.00 0.00 H new ATOM 0 HA THR A 13 7.318 -2.806 -0.299 1.00 0.00 H new ATOM 0 HB THR A 13 5.568 -1.106 -0.161 1.00 0.00 H new ATOM 0 HG1 THR A 13 3.634 -3.211 -0.384 1.00 0.00 H new ATOM 0 HG21 THR A 13 4.509 -1.496 -2.365 1.00 0.00 H new ATOM 0 HG22 THR A 13 6.237 -1.923 -2.382 1.00 0.00 H new ATOM 0 HG23 THR A 13 5.004 -3.204 -2.292 1.00 0.00 H new ATOM 181 N ALA A 14 5.990 -4.052 2.305 1.00 0.00 N ATOM 182 CA ALA A 14 6.047 -4.068 3.757 1.00 0.00 C ATOM 183 C ALA A 14 7.501 -4.052 4.187 1.00 0.00 C ATOM 184 O ALA A 14 7.862 -3.432 5.186 1.00 0.00 O ATOM 185 CB ALA A 14 5.328 -5.278 4.331 1.00 0.00 C ATOM 0 H ALA A 14 5.616 -4.902 1.883 1.00 0.00 H new ATOM 0 HA ALA A 14 5.538 -3.185 4.142 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.391 -5.257 5.419 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.281 -5.257 4.028 1.00 0.00 H new ATOM 0 HB3 ALA A 14 5.795 -6.190 3.958 1.00 0.00 H new ATOM 191 N LEU A 15 8.340 -4.714 3.391 1.00 0.00 N ATOM 192 CA LEU A 15 9.769 -4.758 3.653 1.00 0.00 C ATOM 193 C LEU A 15 10.365 -3.371 3.439 1.00 0.00 C ATOM 194 O LEU A 15 11.385 -3.012 4.021 1.00 0.00 O ATOM 195 CB LEU A 15 10.450 -5.780 2.737 1.00 0.00 C ATOM 196 CG LEU A 15 11.948 -5.983 2.977 1.00 0.00 C ATOM 197 CD1 LEU A 15 12.197 -6.549 4.367 1.00 0.00 C ATOM 198 CD2 LEU A 15 12.537 -6.897 1.914 1.00 0.00 C ATOM 0 H LEU A 15 8.049 -5.227 2.559 1.00 0.00 H new ATOM 0 HA LEU A 15 9.935 -5.065 4.686 1.00 0.00 H new ATOM 0 HB2 LEU A 15 9.947 -6.740 2.855 1.00 0.00 H new ATOM 0 HB3 LEU A 15 10.304 -5.469 1.703 1.00 0.00 H new ATOM 0 HG LEU A 15 12.441 -5.013 2.910 1.00 0.00 H new ATOM 0 HD11 LEU A 15 13.268 -6.686 4.518 1.00 0.00 H new ATOM 0 HD12 LEU A 15 11.811 -5.858 5.116 1.00 0.00 H new ATOM 0 HD13 LEU A 15 11.691 -7.510 4.465 1.00 0.00 H new ATOM 0 HD21 LEU A 15 13.603 -7.031 2.099 1.00 0.00 H new ATOM 0 HD22 LEU A 15 12.038 -7.865 1.950 1.00 0.00 H new ATOM 0 HD23 LEU A 15 12.393 -6.451 0.930 1.00 0.00 H new ATOM 210 N LEU A 16 9.694 -2.597 2.597 1.00 0.00 N ATOM 211 CA LEU A 16 10.118 -1.234 2.285 1.00 0.00 C ATOM 212 C LEU A 16 9.580 -0.250 3.322 1.00 0.00 C ATOM 213 O LEU A 16 9.923 0.933 3.311 1.00 0.00 O ATOM 214 CB LEU A 16 9.632 -0.837 0.889 1.00 0.00 C ATOM 215 CG LEU A 16 10.111 -1.740 -0.251 1.00 0.00 C ATOM 216 CD1 LEU A 16 9.496 -1.301 -1.569 1.00 0.00 C ATOM 217 CD2 LEU A 16 11.629 -1.728 -0.341 1.00 0.00 C ATOM 0 H LEU A 16 8.846 -2.891 2.113 1.00 0.00 H new ATOM 0 HA LEU A 16 11.207 -1.201 2.307 1.00 0.00 H new ATOM 0 HB2 LEU A 16 8.542 -0.828 0.890 1.00 0.00 H new ATOM 0 HB3 LEU A 16 9.959 0.183 0.685 1.00 0.00 H new ATOM 0 HG LEU A 16 9.788 -2.760 -0.041 1.00 0.00 H new ATOM 0 HD11 LEU A 16 9.847 -1.953 -2.369 1.00 0.00 H new ATOM 0 HD12 LEU A 16 8.410 -1.361 -1.502 1.00 0.00 H new ATOM 0 HD13 LEU A 16 9.790 -0.273 -1.783 1.00 0.00 H new ATOM 0 HD21 LEU A 16 11.950 -2.376 -1.157 1.00 0.00 H new ATOM 0 HD22 LEU A 16 11.974 -0.711 -0.527 1.00 0.00 H new ATOM 0 HD23 LEU A 16 12.052 -2.089 0.597 1.00 0.00 H new ATOM 229 N GLY A 17 8.732 -0.750 4.212 1.00 0.00 N ATOM 230 CA GLY A 17 8.147 0.083 5.245 1.00 0.00 C ATOM 231 C GLY A 17 6.929 0.841 4.755 1.00 0.00 C ATOM 232 O GLY A 17 6.623 1.928 5.243 1.00 0.00 O ATOM 0 H GLY A 17 8.437 -1.726 4.236 1.00 0.00 H new ATOM 0 HA2 GLY A 17 7.867 -0.540 6.095 1.00 0.00 H new ATOM 0 HA3 GLY A 17 8.894 0.792 5.602 1.00 0.00 H new ATOM 236 N CYS A 18 6.231 0.262 3.789 1.00 0.00 N ATOM 237 CA CYS A 18 5.036 0.876 3.227 1.00 0.00 C ATOM 238 C CYS A 18 3.838 0.701 4.147 1.00 0.00 C ATOM 239 O CYS A 18 3.603 -0.383 4.681 1.00 0.00 O ATOM 240 CB CYS A 18 4.721 0.276 1.863 1.00 0.00 C ATOM 241 SG CYS A 18 5.887 0.753 0.551 1.00 0.00 S ATOM 0 H CYS A 18 6.474 -0.638 3.375 1.00 0.00 H new ATOM 0 HA CYS A 18 5.235 1.942 3.118 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.714 -0.811 1.950 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.716 0.579 1.568 1.00 0.00 H new ATOM 246 N SER A 19 3.074 1.768 4.318 1.00 0.00 N ATOM 247 CA SER A 19 1.893 1.732 5.158 1.00 0.00 C ATOM 248 C SER A 19 0.633 1.828 4.304 1.00 0.00 C ATOM 249 O SER A 19 0.625 2.491 3.268 1.00 0.00 O ATOM 250 CB SER A 19 1.942 2.872 6.174 1.00 0.00 C ATOM 251 OG SER A 19 3.154 2.839 6.907 1.00 0.00 O ATOM 0 H SER A 19 3.254 2.673 3.883 1.00 0.00 H new ATOM 0 HA SER A 19 1.870 0.785 5.697 1.00 0.00 H new ATOM 0 HB2 SER A 19 1.849 3.828 5.659 1.00 0.00 H new ATOM 0 HB3 SER A 19 1.096 2.793 6.857 1.00 0.00 H new ATOM 0 HG SER A 19 3.167 3.578 7.551 1.00 0.00 H new ATOM 257 N CYS A 20 -0.425 1.155 4.732 1.00 0.00 N ATOM 258 CA CYS A 20 -1.682 1.168 4.001 1.00 0.00 C ATOM 259 C CYS A 20 -2.378 2.517 4.157 1.00 0.00 C ATOM 260 O CYS A 20 -2.649 2.960 5.273 1.00 0.00 O ATOM 261 CB CYS A 20 -2.596 0.045 4.498 1.00 0.00 C ATOM 262 SG CYS A 20 -4.187 -0.074 3.617 1.00 0.00 S ATOM 0 H CYS A 20 -0.437 0.593 5.583 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.467 1.007 2.944 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.070 -0.905 4.403 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.792 0.196 5.560 1.00 0.00 H new ATOM 267 N SER A 21 -2.661 3.169 3.041 1.00 0.00 N ATOM 268 CA SER A 21 -3.323 4.463 3.052 1.00 0.00 C ATOM 269 C SER A 21 -4.270 4.572 1.863 1.00 0.00 C ATOM 270 O SER A 21 -3.852 4.457 0.715 1.00 0.00 O ATOM 271 CB SER A 21 -2.284 5.588 3.012 1.00 0.00 C ATOM 272 OG SER A 21 -1.393 5.494 4.111 1.00 0.00 O ATOM 0 H SER A 21 -2.440 2.819 2.109 1.00 0.00 H new ATOM 0 HA SER A 21 -3.901 4.558 3.971 1.00 0.00 H new ATOM 0 HB2 SER A 21 -1.723 5.537 2.079 1.00 0.00 H new ATOM 0 HB3 SER A 21 -2.788 6.554 3.029 1.00 0.00 H new ATOM 0 HG SER A 21 -0.738 6.221 4.064 1.00 0.00 H new ATOM 278 N ASN A 22 -5.555 4.772 2.152 1.00 0.00 N ATOM 279 CA ASN A 22 -6.584 4.882 1.110 1.00 0.00 C ATOM 280 C ASN A 22 -6.612 3.631 0.231 1.00 0.00 C ATOM 281 O ASN A 22 -6.892 3.706 -0.966 1.00 0.00 O ATOM 282 CB ASN A 22 -6.362 6.126 0.241 1.00 0.00 C ATOM 283 CG ASN A 22 -6.786 7.421 0.918 1.00 0.00 C ATOM 284 OD1 ASN A 22 -7.400 7.323 2.090 1.00 0.00 O flip ATOM 285 ND2 ASN A 22 -6.576 8.506 0.384 1.00 0.00 N flip ATOM 0 H ASN A 22 -5.913 4.862 3.103 1.00 0.00 H new ATOM 0 HA ASN A 22 -7.547 4.977 1.613 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -5.307 6.192 -0.023 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -6.917 6.013 -0.690 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -6.101 8.547 -0.518 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -6.876 9.366 0.842 1.00 0.00 H new ATOM 292 N ARG A 23 -6.326 2.484 0.856 1.00 0.00 N ATOM 293 CA ARG A 23 -6.308 1.177 0.184 1.00 0.00 C ATOM 294 C ARG A 23 -5.084 1.021 -0.721 1.00 0.00 C ATOM 295 O ARG A 23 -5.013 0.096 -1.531 1.00 0.00 O ATOM 296 CB ARG A 23 -7.586 0.955 -0.627 1.00 0.00 C ATOM 297 CG ARG A 23 -8.859 0.999 0.200 1.00 0.00 C ATOM 298 CD ARG A 23 -10.084 1.083 -0.692 1.00 0.00 C ATOM 299 NE ARG A 23 -10.011 2.229 -1.602 1.00 0.00 N ATOM 300 CZ ARG A 23 -10.964 2.552 -2.478 1.00 0.00 C ATOM 301 NH1 ARG A 23 -12.074 1.824 -2.557 1.00 0.00 N ATOM 302 NH2 ARG A 23 -10.804 3.605 -3.275 1.00 0.00 N ATOM 0 H ARG A 23 -6.099 2.434 1.849 1.00 0.00 H new ATOM 0 HA ARG A 23 -6.252 0.420 0.967 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -7.645 1.714 -1.407 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -7.523 -0.011 -1.127 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -8.921 0.109 0.826 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -8.833 1.859 0.870 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -10.177 0.164 -1.270 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -10.979 1.164 -0.075 1.00 0.00 H new ATOM 0 HE ARG A 23 -9.179 2.817 -1.563 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -12.199 1.016 -1.947 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -12.801 2.073 -3.228 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -9.953 4.165 -3.216 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -11.532 3.853 -3.945 1.00 0.00 H new ATOM 316 N VAL A 24 -4.112 1.905 -0.568 1.00 0.00 N ATOM 317 CA VAL A 24 -2.889 1.850 -1.357 1.00 0.00 C ATOM 318 C VAL A 24 -1.682 1.980 -0.434 1.00 0.00 C ATOM 319 O VAL A 24 -1.692 2.789 0.490 1.00 0.00 O ATOM 320 CB VAL A 24 -2.840 2.973 -2.422 1.00 0.00 C ATOM 321 CG1 VAL A 24 -1.585 2.862 -3.276 1.00 0.00 C ATOM 322 CG2 VAL A 24 -4.083 2.946 -3.299 1.00 0.00 C ATOM 0 H VAL A 24 -4.146 2.675 0.100 1.00 0.00 H new ATOM 0 HA VAL A 24 -2.870 0.892 -1.876 1.00 0.00 H new ATOM 0 HB VAL A 24 -2.812 3.927 -1.896 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -1.576 3.663 -4.016 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -0.704 2.946 -2.640 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -1.575 1.898 -3.785 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -4.024 3.745 -4.039 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -4.148 1.984 -3.808 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -4.968 3.090 -2.680 1.00 0.00 H new ATOM 332 N CYS A 25 -0.651 1.188 -0.669 1.00 0.00 N ATOM 333 CA CYS A 25 0.539 1.255 0.162 1.00 0.00 C ATOM 334 C CYS A 25 1.347 2.500 -0.195 1.00 0.00 C ATOM 335 O CYS A 25 1.663 2.739 -1.365 1.00 0.00 O ATOM 336 CB CYS A 25 1.373 -0.015 0.001 1.00 0.00 C ATOM 337 SG CYS A 25 0.455 -1.539 0.408 1.00 0.00 S ATOM 0 H CYS A 25 -0.612 0.498 -1.419 1.00 0.00 H new ATOM 0 HA CYS A 25 0.245 1.326 1.209 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.731 -0.078 -1.027 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.253 0.053 0.641 1.00 0.00 H new ATOM 342 N TYR A 26 1.647 3.303 0.813 1.00 0.00 N ATOM 343 CA TYR A 26 2.381 4.542 0.616 1.00 0.00 C ATOM 344 C TYR A 26 3.256 4.836 1.825 1.00 0.00 C ATOM 345 O TYR A 26 2.867 4.570 2.963 1.00 0.00 O ATOM 346 CB TYR A 26 1.386 5.687 0.397 1.00 0.00 C ATOM 347 CG TYR A 26 2.013 7.028 0.086 1.00 0.00 C ATOM 348 CD1 TYR A 26 2.643 7.255 -1.130 1.00 0.00 C ATOM 349 CD2 TYR A 26 1.972 8.067 1.007 1.00 0.00 C ATOM 350 CE1 TYR A 26 3.214 8.479 -1.419 1.00 0.00 C ATOM 351 CE2 TYR A 26 2.541 9.293 0.725 1.00 0.00 C ATOM 352 CZ TYR A 26 3.159 9.494 -0.489 1.00 0.00 C ATOM 353 OH TYR A 26 3.729 10.713 -0.774 1.00 0.00 O ATOM 0 H TYR A 26 1.391 3.117 1.783 1.00 0.00 H new ATOM 0 HA TYR A 26 3.024 4.444 -0.259 1.00 0.00 H new ATOM 0 HB2 TYR A 26 0.718 5.417 -0.421 1.00 0.00 H new ATOM 0 HB3 TYR A 26 0.770 5.789 1.291 1.00 0.00 H new ATOM 0 HD1 TYR A 26 2.687 6.462 -1.862 1.00 0.00 H new ATOM 0 HD2 TYR A 26 1.487 7.913 1.960 1.00 0.00 H new ATOM 0 HE1 TYR A 26 3.701 8.640 -2.369 1.00 0.00 H new ATOM 0 HE2 TYR A 26 2.502 10.090 1.453 1.00 0.00 H new ATOM 0 HH TYR A 26 4.698 10.605 -0.877 1.00 0.00 H new ATOM 363 N ASN A 27 4.437 5.378 1.575 1.00 0.00 N ATOM 364 CA ASN A 27 5.371 5.711 2.657 1.00 0.00 C ATOM 365 C ASN A 27 6.330 6.799 2.188 1.00 0.00 C ATOM 366 O ASN A 27 7.543 6.615 2.114 1.00 0.00 O ATOM 367 CB ASN A 27 6.125 4.456 3.143 1.00 0.00 C ATOM 368 CG ASN A 27 7.081 3.867 2.117 1.00 0.00 C ATOM 369 OD1 ASN A 27 6.787 3.822 0.926 1.00 0.00 O ATOM 370 ND2 ASN A 27 8.221 3.385 2.585 1.00 0.00 N ATOM 0 H ASN A 27 4.778 5.599 0.639 1.00 0.00 H new ATOM 0 HA ASN A 27 4.809 6.092 3.509 1.00 0.00 H new ATOM 0 HB2 ASN A 27 6.686 4.709 4.043 1.00 0.00 H new ATOM 0 HB3 ASN A 27 5.397 3.695 3.424 1.00 0.00 H new ATOM 0 HD21 ASN A 27 8.893 2.957 1.949 1.00 0.00 H new ATOM 0 HD22 ASN A 27 8.428 3.442 3.582 1.00 0.00 H new ATOM 377 N GLY A 28 5.756 7.933 1.817 1.00 0.00 N ATOM 378 CA GLY A 28 6.542 9.029 1.291 1.00 0.00 C ATOM 379 C GLY A 28 6.623 8.885 -0.206 1.00 0.00 C ATOM 380 O GLY A 28 6.406 9.834 -0.960 1.00 0.00 O ATOM 0 H GLY A 28 4.754 8.114 1.871 1.00 0.00 H new ATOM 0 HA2 GLY A 28 6.086 9.983 1.555 1.00 0.00 H new ATOM 0 HA3 GLY A 28 7.541 9.022 1.727 1.00 0.00 H new ATOM 384 N ILE A 29 6.867 7.656 -0.619 1.00 0.00 N ATOM 385 CA ILE A 29 6.918 7.286 -2.013 1.00 0.00 C ATOM 386 C ILE A 29 5.791 6.293 -2.277 1.00 0.00 C ATOM 387 O ILE A 29 5.382 5.561 -1.363 1.00 0.00 O ATOM 388 CB ILE A 29 8.274 6.652 -2.399 1.00 0.00 C ATOM 389 CG1 ILE A 29 8.586 5.453 -1.496 1.00 0.00 C ATOM 390 CG2 ILE A 29 9.385 7.692 -2.320 1.00 0.00 C ATOM 391 CD1 ILE A 29 9.846 4.707 -1.884 1.00 0.00 C ATOM 0 H ILE A 29 7.037 6.877 0.018 1.00 0.00 H new ATOM 0 HA ILE A 29 6.803 8.184 -2.619 1.00 0.00 H new ATOM 0 HB ILE A 29 8.210 6.294 -3.426 1.00 0.00 H new ATOM 0 HG12 ILE A 29 8.683 5.800 -0.467 1.00 0.00 H new ATOM 0 HG13 ILE A 29 7.743 4.762 -1.521 1.00 0.00 H new ATOM 0 HG21 ILE A 29 10.334 7.232 -2.594 1.00 0.00 H new ATOM 0 HG22 ILE A 29 9.167 8.510 -3.006 1.00 0.00 H new ATOM 0 HG23 ILE A 29 9.450 8.079 -1.303 1.00 0.00 H new ATOM 0 HD11 ILE A 29 10.000 3.873 -1.200 1.00 0.00 H new ATOM 0 HD12 ILE A 29 9.746 4.328 -2.901 1.00 0.00 H new ATOM 0 HD13 ILE A 29 10.700 5.383 -1.831 1.00 0.00 H new ATOM 403 N PRO A 30 5.244 6.270 -3.500 1.00 0.00 N ATOM 404 CA PRO A 30 4.152 5.366 -3.854 1.00 0.00 C ATOM 405 C PRO A 30 4.645 3.932 -3.991 1.00 0.00 C ATOM 406 O PRO A 30 5.603 3.663 -4.718 1.00 0.00 O ATOM 407 CB PRO A 30 3.646 5.899 -5.204 1.00 0.00 C ATOM 408 CG PRO A 30 4.349 7.202 -5.416 1.00 0.00 C ATOM 409 CD PRO A 30 5.625 7.122 -4.630 1.00 0.00 C ATOM 0 HA PRO A 30 3.373 5.341 -3.092 1.00 0.00 H new ATOM 0 HB2 PRO A 30 3.869 5.199 -6.009 1.00 0.00 H new ATOM 0 HB3 PRO A 30 2.565 6.036 -5.190 1.00 0.00 H new ATOM 0 HG2 PRO A 30 4.553 7.367 -6.474 1.00 0.00 H new ATOM 0 HG3 PRO A 30 3.734 8.036 -5.077 1.00 0.00 H new ATOM 0 HD2 PRO A 30 6.435 6.685 -5.214 1.00 0.00 H new ATOM 0 HD3 PRO A 30 5.963 8.105 -4.302 1.00 0.00 H new