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 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 -64:sc= 1.19 USER MOD Single : A 19 SER OG : rot 180:sc= 0.014 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=-0.0061) USER MOD Single : A 26 TYR OH : rot -67:sc= 1.03 USER MOD Single : A 27 ASN : amide:sc= -0.142 X(o=-0.14,f=-0.14) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.069 2.946 -3.275 1.00 0.00 N ATOM 2 CA CYS A 1 4.546 1.593 -3.496 1.00 0.00 C ATOM 3 C CYS A 1 3.709 0.884 -4.547 1.00 0.00 C ATOM 4 O CYS A 1 2.607 1.320 -4.879 1.00 0.00 O ATOM 5 CB CYS A 1 4.550 0.797 -2.201 1.00 0.00 C ATOM 6 SG CYS A 1 6.029 1.068 -1.161 1.00 0.00 S ATOM 0 H3 CYS A 1 4.658 3.408 -2.553 1.00 0.00 H new ATOM 0 HA CYS A 1 5.571 1.661 -3.861 1.00 0.00 H new ATOM 0 HB2 CYS A 1 3.662 1.057 -1.625 1.00 0.00 H new ATOM 0 HB3 CYS A 1 4.476 -0.264 -2.439 1.00 0.00 H new ATOM 11 N ALA A 2 4.242 -0.208 -5.071 1.00 0.00 N ATOM 12 CA ALA A 2 3.554 -0.973 -6.099 1.00 0.00 C ATOM 13 C ALA A 2 2.669 -2.056 -5.498 1.00 0.00 C ATOM 14 O ALA A 2 2.668 -3.197 -5.957 1.00 0.00 O ATOM 15 CB ALA A 2 4.559 -1.574 -7.070 1.00 0.00 C ATOM 0 H ALA A 2 5.150 -0.585 -4.801 1.00 0.00 H new ATOM 0 HA ALA A 2 2.904 -0.289 -6.645 1.00 0.00 H new ATOM 0 HB1 ALA A 2 4.031 -2.144 -7.834 1.00 0.00 H new ATOM 0 HB2 ALA A 2 5.130 -0.775 -7.543 1.00 0.00 H new ATOM 0 HB3 ALA A 2 5.237 -2.234 -6.529 1.00 0.00 H new ATOM 21 N GLU A 3 1.907 -1.687 -4.482 1.00 0.00 N ATOM 22 CA GLU A 3 1.002 -2.613 -3.822 1.00 0.00 C ATOM 23 C GLU A 3 -0.234 -1.880 -3.330 1.00 0.00 C ATOM 24 O GLU A 3 -0.147 -0.759 -2.822 1.00 0.00 O ATOM 25 CB GLU A 3 1.675 -3.313 -2.631 1.00 0.00 C ATOM 26 CG GLU A 3 2.633 -4.434 -3.011 1.00 0.00 C ATOM 27 CD GLU A 3 3.042 -5.277 -1.816 1.00 0.00 C ATOM 28 OE1 GLU A 3 3.489 -4.701 -0.806 1.00 0.00 O ATOM 29 OE2 GLU A 3 2.939 -6.514 -1.881 1.00 0.00 O ATOM 0 H GLU A 3 1.898 -0.744 -4.094 1.00 0.00 H new ATOM 0 HA GLU A 3 0.721 -3.369 -4.556 1.00 0.00 H new ATOM 0 HB2 GLU A 3 2.220 -2.569 -2.050 1.00 0.00 H new ATOM 0 HB3 GLU A 3 0.900 -3.720 -1.981 1.00 0.00 H new ATOM 0 HG2 GLU A 3 2.162 -5.073 -3.758 1.00 0.00 H new ATOM 0 HG3 GLU A 3 3.523 -4.006 -3.472 1.00 0.00 H new ATOM 36 N SER A 4 -1.377 -2.526 -3.465 1.00 0.00 N ATOM 37 CA SER A 4 -2.630 -1.964 -3.012 1.00 0.00 C ATOM 38 C SER A 4 -3.198 -2.856 -1.922 1.00 0.00 C ATOM 39 O SER A 4 -3.331 -4.065 -2.102 1.00 0.00 O ATOM 40 CB SER A 4 -3.605 -1.817 -4.177 1.00 0.00 C ATOM 41 OG SER A 4 -3.440 -2.865 -5.118 1.00 0.00 O ATOM 0 H SER A 4 -1.460 -3.450 -3.890 1.00 0.00 H new ATOM 0 HA SER A 4 -2.464 -0.967 -2.605 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.628 -1.820 -3.801 1.00 0.00 H new ATOM 0 HB3 SER A 4 -3.448 -0.856 -4.667 1.00 0.00 H new ATOM 0 HG SER A 4 -4.078 -2.748 -5.853 1.00 0.00 H new ATOM 47 N CYS A 5 -3.499 -2.264 -0.784 1.00 0.00 N ATOM 48 CA CYS A 5 -4.013 -3.022 0.345 1.00 0.00 C ATOM 49 C CYS A 5 -5.527 -3.169 0.302 1.00 0.00 C ATOM 50 O CYS A 5 -6.122 -3.704 1.237 1.00 0.00 O ATOM 51 CB CYS A 5 -3.569 -2.376 1.656 1.00 0.00 C ATOM 52 SG CYS A 5 -3.883 -0.585 1.753 1.00 0.00 S ATOM 0 H CYS A 5 -3.398 -1.263 -0.614 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.597 -4.028 0.282 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.082 -2.868 2.482 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.502 -2.554 1.792 1.00 0.00 H new ATOM 57 N VAL A 6 -6.125 -2.693 -0.793 1.00 0.00 N ATOM 58 CA VAL A 6 -7.578 -2.734 -1.015 1.00 0.00 C ATOM 59 C VAL A 6 -8.240 -3.994 -0.450 1.00 0.00 C ATOM 60 O VAL A 6 -9.298 -3.916 0.175 1.00 0.00 O ATOM 61 CB VAL A 6 -7.916 -2.643 -2.521 1.00 0.00 C ATOM 62 CG1 VAL A 6 -9.404 -2.402 -2.728 1.00 0.00 C ATOM 63 CG2 VAL A 6 -7.099 -1.555 -3.202 1.00 0.00 C ATOM 0 H VAL A 6 -5.610 -2.263 -1.561 1.00 0.00 H new ATOM 0 HA VAL A 6 -7.974 -1.870 -0.482 1.00 0.00 H new ATOM 0 HB VAL A 6 -7.655 -3.597 -2.978 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -9.618 -2.342 -3.795 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -9.970 -3.224 -2.290 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -9.692 -1.467 -2.247 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.358 -1.514 -4.260 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -7.316 -0.593 -2.738 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.037 -1.778 -3.097 1.00 0.00 H new ATOM 73 N TYR A 7 -7.626 -5.150 -0.677 1.00 0.00 N ATOM 74 CA TYR A 7 -8.180 -6.408 -0.191 1.00 0.00 C ATOM 75 C TYR A 7 -7.188 -7.184 0.669 1.00 0.00 C ATOM 76 O TYR A 7 -7.541 -8.220 1.229 1.00 0.00 O ATOM 77 CB TYR A 7 -8.606 -7.293 -1.364 1.00 0.00 C ATOM 78 CG TYR A 7 -10.002 -7.020 -1.885 1.00 0.00 C ATOM 79 CD1 TYR A 7 -10.348 -5.780 -2.405 1.00 0.00 C ATOM 80 CD2 TYR A 7 -10.972 -8.015 -1.865 1.00 0.00 C ATOM 81 CE1 TYR A 7 -11.620 -5.536 -2.885 1.00 0.00 C ATOM 82 CE2 TYR A 7 -12.246 -7.779 -2.346 1.00 0.00 C ATOM 83 CZ TYR A 7 -12.565 -6.539 -2.853 1.00 0.00 C ATOM 84 OH TYR A 7 -13.832 -6.301 -3.333 1.00 0.00 O ATOM 0 H TYR A 7 -6.750 -5.242 -1.191 1.00 0.00 H new ATOM 0 HA TYR A 7 -9.042 -6.151 0.424 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -7.895 -7.160 -2.180 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -8.545 -8.337 -1.056 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -9.610 -4.992 -2.435 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -10.726 -8.989 -1.467 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -11.873 -4.564 -3.283 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -12.988 -8.563 -2.324 1.00 0.00 H new ATOM 0 HH TYR A 7 -14.375 -7.111 -3.239 1.00 0.00 H new ATOM 94 N ILE A 8 -5.953 -6.700 0.764 1.00 0.00 N ATOM 95 CA ILE A 8 -4.914 -7.386 1.546 1.00 0.00 C ATOM 96 C ILE A 8 -3.795 -6.434 1.946 1.00 0.00 C ATOM 97 O ILE A 8 -3.390 -5.588 1.160 1.00 0.00 O ATOM 98 CB ILE A 8 -4.269 -8.566 0.768 1.00 0.00 C ATOM 99 CG1 ILE A 8 -4.068 -8.195 -0.707 1.00 0.00 C ATOM 100 CG2 ILE A 8 -5.089 -9.842 0.907 1.00 0.00 C ATOM 101 CD1 ILE A 8 -3.348 -9.257 -1.511 1.00 0.00 C ATOM 0 H ILE A 8 -5.642 -5.839 0.313 1.00 0.00 H new ATOM 0 HA ILE A 8 -5.423 -7.768 2.431 1.00 0.00 H new ATOM 0 HB ILE A 8 -3.291 -8.761 1.207 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -5.041 -8.006 -1.161 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.504 -7.264 -0.764 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -4.608 -10.646 0.350 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -5.156 -10.119 1.959 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -6.091 -9.676 0.511 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -3.243 -8.923 -2.543 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -2.360 -9.430 -1.083 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -3.921 -10.184 -1.486 1.00 0.00 H new ATOM 113 N PRO A 9 -3.272 -6.575 3.173 1.00 0.00 N ATOM 114 CA PRO A 9 -2.182 -5.732 3.676 1.00 0.00 C ATOM 115 C PRO A 9 -0.914 -5.844 2.827 1.00 0.00 C ATOM 116 O PRO A 9 -0.635 -6.895 2.247 1.00 0.00 O ATOM 117 CB PRO A 9 -1.924 -6.269 5.089 1.00 0.00 C ATOM 118 CG PRO A 9 -3.157 -7.023 5.451 1.00 0.00 C ATOM 119 CD PRO A 9 -3.694 -7.577 4.164 1.00 0.00 C ATOM 0 HA PRO A 9 -2.451 -4.676 3.651 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -1.047 -6.915 5.111 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -1.739 -5.456 5.791 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.933 -7.823 6.157 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -3.887 -6.371 5.930 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -3.281 -8.561 3.944 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -4.778 -7.686 4.192 1.00 0.00 H new ATOM 127 N CYS A 10 -0.163 -4.749 2.763 1.00 0.00 N ATOM 128 CA CYS A 10 1.077 -4.688 1.993 1.00 0.00 C ATOM 129 C CYS A 10 2.034 -5.796 2.418 1.00 0.00 C ATOM 130 O CYS A 10 2.169 -6.081 3.610 1.00 0.00 O ATOM 131 CB CYS A 10 1.741 -3.328 2.204 1.00 0.00 C ATOM 132 SG CYS A 10 0.573 -1.931 2.144 1.00 0.00 S ATOM 0 H CYS A 10 -0.396 -3.879 3.242 1.00 0.00 H new ATOM 0 HA CYS A 10 0.838 -4.824 0.938 1.00 0.00 H new ATOM 0 HB2 CYS A 10 2.248 -3.326 3.169 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.506 -3.184 1.441 1.00 0.00 H new ATOM 137 N THR A 11 2.692 -6.421 1.453 1.00 0.00 N ATOM 138 CA THR A 11 3.621 -7.493 1.756 1.00 0.00 C ATOM 139 C THR A 11 5.030 -7.163 1.264 1.00 0.00 C ATOM 140 O THR A 11 5.947 -6.973 2.066 1.00 0.00 O ATOM 141 CB THR A 11 3.149 -8.821 1.131 1.00 0.00 C ATOM 142 OG1 THR A 11 1.791 -9.080 1.512 1.00 0.00 O ATOM 143 CG2 THR A 11 4.030 -9.980 1.579 1.00 0.00 C ATOM 0 H THR A 11 2.599 -6.204 0.461 1.00 0.00 H new ATOM 0 HA THR A 11 3.650 -7.601 2.840 1.00 0.00 H new ATOM 0 HB THR A 11 3.219 -8.731 0.047 1.00 0.00 H new ATOM 0 HG1 THR A 11 1.494 -9.924 1.112 1.00 0.00 H new ATOM 0 HG21 THR A 11 3.675 -10.904 1.123 1.00 0.00 H new ATOM 0 HG22 THR A 11 5.059 -9.795 1.270 1.00 0.00 H new ATOM 0 HG23 THR A 11 3.988 -10.071 2.664 1.00 0.00 H new ATOM 151 N VAL A 12 5.202 -7.074 -0.049 1.00 0.00 N ATOM 152 CA VAL A 12 6.506 -6.762 -0.620 1.00 0.00 C ATOM 153 C VAL A 12 6.978 -5.394 -0.154 1.00 0.00 C ATOM 154 O VAL A 12 8.068 -5.241 0.406 1.00 0.00 O ATOM 155 CB VAL A 12 6.470 -6.762 -2.165 1.00 0.00 C ATOM 156 CG1 VAL A 12 7.874 -6.637 -2.737 1.00 0.00 C ATOM 157 CG2 VAL A 12 5.781 -8.006 -2.697 1.00 0.00 C ATOM 0 H VAL A 12 4.460 -7.212 -0.735 1.00 0.00 H new ATOM 0 HA VAL A 12 7.193 -7.537 -0.279 1.00 0.00 H new ATOM 0 HB VAL A 12 5.891 -5.896 -2.486 1.00 0.00 H new ATOM 0 HG11 VAL A 12 7.825 -6.639 -3.826 1.00 0.00 H new ATOM 0 HG12 VAL A 12 8.324 -5.705 -2.396 1.00 0.00 H new ATOM 0 HG13 VAL A 12 8.481 -7.477 -2.400 1.00 0.00 H new ATOM 0 HG21 VAL A 12 5.771 -7.978 -3.787 1.00 0.00 H new ATOM 0 HG22 VAL A 12 6.320 -8.892 -2.362 1.00 0.00 H new ATOM 0 HG23 VAL A 12 4.757 -8.042 -2.325 1.00 0.00 H new ATOM 167 N THR A 13 6.137 -4.403 -0.380 1.00 0.00 N ATOM 168 CA THR A 13 6.439 -3.037 -0.007 1.00 0.00 C ATOM 169 C THR A 13 6.424 -2.850 1.505 1.00 0.00 C ATOM 170 O THR A 13 6.796 -1.791 2.011 1.00 0.00 O ATOM 171 CB THR A 13 5.470 -2.060 -0.683 1.00 0.00 C ATOM 172 OG1 THR A 13 4.150 -2.194 -0.143 1.00 0.00 O ATOM 173 CG2 THR A 13 5.438 -2.321 -2.184 1.00 0.00 C ATOM 0 H THR A 13 5.228 -4.523 -0.826 1.00 0.00 H new ATOM 0 HA THR A 13 7.448 -2.819 -0.356 1.00 0.00 H new ATOM 0 HB THR A 13 5.819 -1.045 -0.495 1.00 0.00 H new ATOM 0 HG1 THR A 13 3.802 -3.087 -0.348 1.00 0.00 H new ATOM 0 HG21 THR A 13 4.748 -1.624 -2.660 1.00 0.00 H new ATOM 0 HG22 THR A 13 6.437 -2.183 -2.599 1.00 0.00 H new ATOM 0 HG23 THR A 13 5.107 -3.343 -2.369 1.00 0.00 H new ATOM 181 N ALA A 14 6.039 -3.895 2.229 1.00 0.00 N ATOM 182 CA ALA A 14 6.034 -3.836 3.677 1.00 0.00 C ATOM 183 C ALA A 14 7.472 -3.830 4.161 1.00 0.00 C ATOM 184 O ALA A 14 7.791 -3.250 5.197 1.00 0.00 O ATOM 185 CB ALA A 14 5.263 -4.999 4.279 1.00 0.00 C ATOM 0 H ALA A 14 5.730 -4.784 1.837 1.00 0.00 H new ATOM 0 HA ALA A 14 5.530 -2.925 4.000 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.280 -4.923 5.366 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.231 -4.971 3.929 1.00 0.00 H new ATOM 0 HB3 ALA A 14 5.724 -5.938 3.974 1.00 0.00 H new ATOM 191 N LEU A 15 8.348 -4.447 3.365 1.00 0.00 N ATOM 192 CA LEU A 15 9.768 -4.488 3.681 1.00 0.00 C ATOM 193 C LEU A 15 10.352 -3.102 3.491 1.00 0.00 C ATOM 194 O LEU A 15 11.352 -2.729 4.099 1.00 0.00 O ATOM 195 CB LEU A 15 10.491 -5.498 2.785 1.00 0.00 C ATOM 196 CG LEU A 15 9.965 -6.933 2.864 1.00 0.00 C ATOM 197 CD1 LEU A 15 10.696 -7.824 1.872 1.00 0.00 C ATOM 198 CD2 LEU A 15 10.110 -7.480 4.278 1.00 0.00 C ATOM 0 H LEU A 15 8.095 -4.923 2.499 1.00 0.00 H new ATOM 0 HA LEU A 15 9.900 -4.804 4.716 1.00 0.00 H new ATOM 0 HB2 LEU A 15 10.420 -5.159 1.752 1.00 0.00 H new ATOM 0 HB3 LEU A 15 11.549 -5.501 3.048 1.00 0.00 H new ATOM 0 HG LEU A 15 8.906 -6.924 2.606 1.00 0.00 H new ATOM 0 HD11 LEU A 15 10.309 -8.841 1.942 1.00 0.00 H new ATOM 0 HD12 LEU A 15 10.542 -7.446 0.861 1.00 0.00 H new ATOM 0 HD13 LEU A 15 11.762 -7.825 2.101 1.00 0.00 H new ATOM 0 HD21 LEU A 15 9.731 -8.501 4.314 1.00 0.00 H new ATOM 0 HD22 LEU A 15 11.162 -7.473 4.565 1.00 0.00 H new ATOM 0 HD23 LEU A 15 9.542 -6.857 4.969 1.00 0.00 H new ATOM 210 N LEU A 16 9.686 -2.347 2.635 1.00 0.00 N ATOM 211 CA LEU A 16 10.077 -0.982 2.326 1.00 0.00 C ATOM 212 C LEU A 16 9.547 -0.043 3.399 1.00 0.00 C ATOM 213 O LEU A 16 10.043 1.067 3.576 1.00 0.00 O ATOM 214 CB LEU A 16 9.535 -0.561 0.953 1.00 0.00 C ATOM 215 CG LEU A 16 10.177 -1.229 -0.276 1.00 0.00 C ATOM 216 CD1 LEU A 16 11.649 -0.859 -0.380 1.00 0.00 C ATOM 217 CD2 LEU A 16 10.014 -2.742 -0.256 1.00 0.00 C ATOM 0 H LEU A 16 8.856 -2.664 2.133 1.00 0.00 H new ATOM 0 HA LEU A 16 11.165 -0.928 2.300 1.00 0.00 H new ATOM 0 HB2 LEU A 16 8.465 -0.766 0.932 1.00 0.00 H new ATOM 0 HB3 LEU A 16 9.655 0.518 0.856 1.00 0.00 H new ATOM 0 HG LEU A 16 9.653 -0.854 -1.155 1.00 0.00 H new ATOM 0 HD11 LEU A 16 12.084 -1.341 -1.255 1.00 0.00 H new ATOM 0 HD12 LEU A 16 11.746 0.222 -0.475 1.00 0.00 H new ATOM 0 HD13 LEU A 16 12.172 -1.193 0.516 1.00 0.00 H new ATOM 0 HD21 LEU A 16 10.482 -3.170 -1.142 1.00 0.00 H new ATOM 0 HD22 LEU A 16 10.489 -3.147 0.637 1.00 0.00 H new ATOM 0 HD23 LEU A 16 8.953 -2.994 -0.249 1.00 0.00 H new ATOM 229 N GLY A 17 8.527 -0.510 4.109 1.00 0.00 N ATOM 230 CA GLY A 17 7.922 0.277 5.161 1.00 0.00 C ATOM 231 C GLY A 17 6.646 0.965 4.716 1.00 0.00 C ATOM 232 O GLY A 17 6.132 1.839 5.412 1.00 0.00 O ATOM 0 H GLY A 17 8.106 -1.429 3.971 1.00 0.00 H new ATOM 0 HA2 GLY A 17 7.704 -0.368 6.012 1.00 0.00 H new ATOM 0 HA3 GLY A 17 8.634 1.028 5.503 1.00 0.00 H new ATOM 236 N CYS A 18 6.118 0.563 3.563 1.00 0.00 N ATOM 237 CA CYS A 18 4.884 1.150 3.058 1.00 0.00 C ATOM 238 C CYS A 18 3.685 0.697 3.873 1.00 0.00 C ATOM 239 O CYS A 18 3.423 -0.497 4.022 1.00 0.00 O ATOM 240 CB CYS A 18 4.678 0.838 1.576 1.00 0.00 C ATOM 241 SG CYS A 18 5.363 2.103 0.450 1.00 0.00 S ATOM 0 H CYS A 18 6.522 -0.160 2.967 1.00 0.00 H new ATOM 0 HA CYS A 18 4.976 2.231 3.161 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.139 -0.123 1.350 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.611 0.733 1.382 1.00 0.00 H new ATOM 246 N SER A 19 2.967 1.673 4.400 1.00 0.00 N ATOM 247 CA SER A 19 1.791 1.419 5.207 1.00 0.00 C ATOM 248 C SER A 19 0.524 1.564 4.373 1.00 0.00 C ATOM 249 O SER A 19 0.509 2.280 3.369 1.00 0.00 O ATOM 250 CB SER A 19 1.770 2.374 6.403 1.00 0.00 C ATOM 251 OG SER A 19 2.090 3.696 6.005 1.00 0.00 O ATOM 0 H SER A 19 3.184 2.662 4.280 1.00 0.00 H new ATOM 0 HA SER A 19 1.829 0.394 5.577 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.784 2.359 6.867 1.00 0.00 H new ATOM 0 HB3 SER A 19 2.482 2.035 7.156 1.00 0.00 H new ATOM 0 HG SER A 19 2.068 4.287 6.786 1.00 0.00 H new ATOM 257 N CYS A 20 -0.529 0.875 4.786 1.00 0.00 N ATOM 258 CA CYS A 20 -1.797 0.925 4.078 1.00 0.00 C ATOM 259 C CYS A 20 -2.503 2.252 4.333 1.00 0.00 C ATOM 260 O CYS A 20 -2.790 2.603 5.476 1.00 0.00 O ATOM 261 CB CYS A 20 -2.693 -0.235 4.520 1.00 0.00 C ATOM 262 SG CYS A 20 -4.325 -0.276 3.708 1.00 0.00 S ATOM 0 H CYS A 20 -0.529 0.274 5.610 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.598 0.836 3.010 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.177 -1.174 4.319 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.839 -0.175 5.599 1.00 0.00 H new ATOM 267 N SER A 21 -2.781 2.978 3.264 1.00 0.00 N ATOM 268 CA SER A 21 -3.457 4.257 3.360 1.00 0.00 C ATOM 269 C SER A 21 -4.270 4.484 2.095 1.00 0.00 C ATOM 270 O SER A 21 -3.737 4.424 0.994 1.00 0.00 O ATOM 271 CB SER A 21 -2.439 5.386 3.553 1.00 0.00 C ATOM 272 OG SER A 21 -3.082 6.619 3.834 1.00 0.00 O ATOM 0 H SER A 21 -2.546 2.699 2.312 1.00 0.00 H new ATOM 0 HA SER A 21 -4.123 4.253 4.223 1.00 0.00 H new ATOM 0 HB2 SER A 21 -1.762 5.132 4.369 1.00 0.00 H new ATOM 0 HB3 SER A 21 -1.831 5.487 2.654 1.00 0.00 H new ATOM 0 HG SER A 21 -2.408 7.320 3.954 1.00 0.00 H new ATOM 278 N ASN A 22 -5.567 4.719 2.258 1.00 0.00 N ATOM 279 CA ASN A 22 -6.468 4.937 1.122 1.00 0.00 C ATOM 280 C ASN A 22 -6.447 3.744 0.170 1.00 0.00 C ATOM 281 O ASN A 22 -6.545 3.898 -1.045 1.00 0.00 O ATOM 282 CB ASN A 22 -6.112 6.220 0.370 1.00 0.00 C ATOM 283 CG ASN A 22 -6.461 7.465 1.159 1.00 0.00 C ATOM 284 OD1 ASN A 22 -7.618 7.680 1.518 1.00 0.00 O ATOM 285 ND2 ASN A 22 -5.465 8.290 1.438 1.00 0.00 N ATOM 0 H ASN A 22 -6.024 4.764 3.169 1.00 0.00 H new ATOM 0 HA ASN A 22 -7.477 5.044 1.521 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -5.046 6.222 0.145 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -6.639 6.237 -0.584 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -5.642 9.142 1.970 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -4.520 8.074 1.121 1.00 0.00 H new ATOM 292 N ARG A 23 -6.329 2.553 0.756 1.00 0.00 N ATOM 293 CA ARG A 23 -6.302 1.284 0.017 1.00 0.00 C ATOM 294 C ARG A 23 -5.019 1.102 -0.801 1.00 0.00 C ATOM 295 O ARG A 23 -4.909 0.157 -1.583 1.00 0.00 O ATOM 296 CB ARG A 23 -7.530 1.131 -0.896 1.00 0.00 C ATOM 297 CG ARG A 23 -8.839 0.876 -0.157 1.00 0.00 C ATOM 298 CD ARG A 23 -9.407 2.148 0.452 1.00 0.00 C ATOM 299 NE ARG A 23 -10.634 1.898 1.209 1.00 0.00 N ATOM 300 CZ ARG A 23 -11.354 2.855 1.800 1.00 0.00 C ATOM 301 NH1 ARG A 23 -10.978 4.128 1.704 1.00 0.00 N ATOM 302 NH2 ARG A 23 -12.450 2.539 2.483 1.00 0.00 N ATOM 0 H ARG A 23 -6.248 2.437 1.766 1.00 0.00 H new ATOM 0 HA ARG A 23 -6.327 0.501 0.774 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -7.636 2.035 -1.496 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -7.352 0.308 -1.588 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -9.567 0.448 -0.846 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -8.674 0.140 0.630 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -8.662 2.598 1.108 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -9.611 2.868 -0.340 1.00 0.00 H new ATOM 0 HE ARG A 23 -10.959 0.935 1.290 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -10.139 4.374 1.179 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -11.529 4.858 2.156 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -12.742 1.564 2.556 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -12.999 3.271 2.934 1.00 0.00 H new ATOM 316 N VAL A 24 -4.039 1.974 -0.604 1.00 0.00 N ATOM 317 CA VAL A 24 -2.771 1.861 -1.318 1.00 0.00 C ATOM 318 C VAL A 24 -1.602 1.964 -0.344 1.00 0.00 C ATOM 319 O VAL A 24 -1.694 2.635 0.682 1.00 0.00 O ATOM 320 CB VAL A 24 -2.614 2.926 -2.435 1.00 0.00 C ATOM 321 CG1 VAL A 24 -3.637 2.703 -3.540 1.00 0.00 C ATOM 322 CG2 VAL A 24 -2.731 4.337 -1.879 1.00 0.00 C ATOM 0 H VAL A 24 -4.095 2.763 0.040 1.00 0.00 H new ATOM 0 HA VAL A 24 -2.770 0.882 -1.798 1.00 0.00 H new ATOM 0 HB VAL A 24 -1.615 2.815 -2.857 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -3.509 3.461 -4.313 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -3.493 1.714 -3.975 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -4.642 2.774 -3.125 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -2.616 5.058 -2.689 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -3.709 4.465 -1.415 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -1.952 4.500 -1.134 1.00 0.00 H new ATOM 332 N CYS A 25 -0.516 1.282 -0.653 1.00 0.00 N ATOM 333 CA CYS A 25 0.656 1.297 0.207 1.00 0.00 C ATOM 334 C CYS A 25 1.499 2.540 -0.074 1.00 0.00 C ATOM 335 O CYS A 25 1.880 2.799 -1.220 1.00 0.00 O ATOM 336 CB CYS A 25 1.458 0.016 -0.008 1.00 0.00 C ATOM 337 SG CYS A 25 0.454 -1.495 0.168 1.00 0.00 S ATOM 0 H CYS A 25 -0.419 0.710 -1.492 1.00 0.00 H new ATOM 0 HA CYS A 25 0.347 1.338 1.252 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.903 0.036 -1.003 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.280 -0.016 0.708 1.00 0.00 H new ATOM 342 N TYR A 26 1.761 3.324 0.967 1.00 0.00 N ATOM 343 CA TYR A 26 2.522 4.559 0.818 1.00 0.00 C ATOM 344 C TYR A 26 3.527 4.739 1.951 1.00 0.00 C ATOM 345 O TYR A 26 3.247 4.414 3.104 1.00 0.00 O ATOM 346 CB TYR A 26 1.557 5.747 0.787 1.00 0.00 C ATOM 347 CG TYR A 26 2.202 7.073 0.457 1.00 0.00 C ATOM 348 CD1 TYR A 26 2.722 7.317 -0.807 1.00 0.00 C ATOM 349 CD2 TYR A 26 2.276 8.088 1.404 1.00 0.00 C ATOM 350 CE1 TYR A 26 3.302 8.531 -1.118 1.00 0.00 C ATOM 351 CE2 TYR A 26 2.855 9.305 1.099 1.00 0.00 C ATOM 352 CZ TYR A 26 3.366 9.521 -0.162 1.00 0.00 C ATOM 353 OH TYR A 26 3.945 10.730 -0.469 1.00 0.00 O ATOM 0 H TYR A 26 1.458 3.126 1.921 1.00 0.00 H new ATOM 0 HA TYR A 26 3.081 4.506 -0.116 1.00 0.00 H new ATOM 0 HB2 TYR A 26 0.776 5.545 0.054 1.00 0.00 H new ATOM 0 HB3 TYR A 26 1.069 5.827 1.758 1.00 0.00 H new ATOM 0 HD1 TYR A 26 2.672 6.544 -1.560 1.00 0.00 H new ATOM 0 HD2 TYR A 26 1.875 7.923 2.393 1.00 0.00 H new ATOM 0 HE1 TYR A 26 3.703 8.704 -2.106 1.00 0.00 H new ATOM 0 HE2 TYR A 26 2.907 10.083 1.846 1.00 0.00 H new ATOM 0 HH TYR A 26 4.906 10.605 -0.612 1.00 0.00 H new ATOM 363 N ASN A 27 4.693 5.265 1.599 1.00 0.00 N ATOM 364 CA ASN A 27 5.766 5.517 2.564 1.00 0.00 C ATOM 365 C ASN A 27 6.735 6.522 1.970 1.00 0.00 C ATOM 366 O ASN A 27 7.820 6.175 1.509 1.00 0.00 O ATOM 367 CB ASN A 27 6.475 4.211 2.945 1.00 0.00 C ATOM 368 CG ASN A 27 7.736 4.413 3.764 1.00 0.00 C ATOM 369 OD1 ASN A 27 7.744 5.145 4.752 1.00 0.00 O ATOM 370 ND2 ASN A 27 8.803 3.738 3.364 1.00 0.00 N ATOM 0 H ASN A 27 4.925 5.530 0.642 1.00 0.00 H new ATOM 0 HA ASN A 27 5.345 5.930 3.481 1.00 0.00 H new ATOM 0 HB2 ASN A 27 5.784 3.585 3.509 1.00 0.00 H new ATOM 0 HB3 ASN A 27 6.728 3.667 2.035 1.00 0.00 H new ATOM 0 HD21 ASN A 27 9.678 3.814 3.882 1.00 0.00 H new ATOM 0 HD22 ASN A 27 8.749 3.142 2.538 1.00 0.00 H new ATOM 377 N GLY A 28 6.294 7.769 1.913 1.00 0.00 N ATOM 378 CA GLY A 28 7.094 8.814 1.304 1.00 0.00 C ATOM 379 C GLY A 28 6.891 8.793 -0.191 1.00 0.00 C ATOM 380 O GLY A 28 6.552 9.803 -0.807 1.00 0.00 O ATOM 0 H GLY A 28 5.393 8.078 2.279 1.00 0.00 H new ATOM 0 HA2 GLY A 28 6.810 9.786 1.707 1.00 0.00 H new ATOM 0 HA3 GLY A 28 8.147 8.666 1.541 1.00 0.00 H new ATOM 384 N ILE A 29 7.038 7.608 -0.754 1.00 0.00 N ATOM 385 CA ILE A 29 6.821 7.378 -2.164 1.00 0.00 C ATOM 386 C ILE A 29 5.734 6.316 -2.306 1.00 0.00 C ATOM 387 O ILE A 29 5.516 5.519 -1.377 1.00 0.00 O ATOM 388 CB ILE A 29 8.105 6.926 -2.920 1.00 0.00 C ATOM 389 CG1 ILE A 29 8.486 5.468 -2.596 1.00 0.00 C ATOM 390 CG2 ILE A 29 9.265 7.864 -2.611 1.00 0.00 C ATOM 391 CD1 ILE A 29 9.050 5.249 -1.208 1.00 0.00 C ATOM 0 H ILE A 29 7.314 6.773 -0.238 1.00 0.00 H new ATOM 0 HA ILE A 29 6.521 8.323 -2.618 1.00 0.00 H new ATOM 0 HB ILE A 29 7.887 6.973 -3.987 1.00 0.00 H new ATOM 0 HG12 ILE A 29 7.602 4.842 -2.716 1.00 0.00 H new ATOM 0 HG13 ILE A 29 9.219 5.128 -3.328 1.00 0.00 H new ATOM 0 HG21 ILE A 29 10.154 7.533 -3.148 1.00 0.00 H new ATOM 0 HG22 ILE A 29 9.008 8.876 -2.924 1.00 0.00 H new ATOM 0 HG23 ILE A 29 9.464 7.856 -1.539 1.00 0.00 H new ATOM 0 HD11 ILE A 29 9.288 4.194 -1.074 1.00 0.00 H new ATOM 0 HD12 ILE A 29 9.955 5.843 -1.085 1.00 0.00 H new ATOM 0 HD13 ILE A 29 8.313 5.552 -0.464 1.00 0.00 H new ATOM 403 N PRO A 30 5.020 6.299 -3.436 1.00 0.00 N ATOM 404 CA PRO A 30 3.953 5.333 -3.677 1.00 0.00 C ATOM 405 C PRO A 30 4.524 3.956 -3.993 1.00 0.00 C ATOM 406 O PRO A 30 5.370 3.816 -4.878 1.00 0.00 O ATOM 407 CB PRO A 30 3.203 5.897 -4.895 1.00 0.00 C ATOM 408 CG PRO A 30 3.793 7.248 -5.150 1.00 0.00 C ATOM 409 CD PRO A 30 5.175 7.218 -4.566 1.00 0.00 C ATOM 0 HA PRO A 30 3.309 5.203 -2.807 1.00 0.00 H new ATOM 0 HB2 PRO A 30 3.323 5.248 -5.763 1.00 0.00 H new ATOM 0 HB3 PRO A 30 2.134 5.969 -4.696 1.00 0.00 H new ATOM 0 HG2 PRO A 30 3.826 7.463 -6.218 1.00 0.00 H new ATOM 0 HG3 PRO A 30 3.191 8.030 -4.686 1.00 0.00 H new ATOM 0 HD2 PRO A 30 5.912 6.858 -5.284 1.00 0.00 H new ATOM 0 HD3 PRO A 30 5.501 8.207 -4.244 1.00 0.00 H new