USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 211 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 GLY H1 : A 1 GLY N : A 29 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H2 : A 1 GLY N : A 29 ASN C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.452 (180deg=-0.452) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 TYR OH : rot 180:sc= -0.13 USER MOD Single : A 16 THR OG1 : rot 60:sc= 1.12 USER MOD Single : A 20 SER OG : rot 110:sc= 1.05 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 ASN : amide:sc= -0.0087 X(o=-0.0087,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.160 4.880 -0.279 1.00 0.00 N ATOM 2 CA GLY A 1 -7.623 6.102 0.237 1.00 0.00 C ATOM 3 C GLY A 1 -6.927 5.906 1.554 1.00 0.00 C ATOM 4 O GLY A 1 -5.959 6.601 1.866 1.00 0.00 O ATOM 0 H3 GLY A 1 -8.631 5.064 -1.188 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.921 6.521 -0.484 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.427 6.828 0.358 1.00 0.00 H new ATOM 8 N LEU A 2 -7.411 4.982 2.334 1.00 0.00 N ATOM 9 CA LEU A 2 -6.815 4.696 3.613 1.00 0.00 C ATOM 10 C LEU A 2 -5.894 3.486 3.487 1.00 0.00 C ATOM 11 O LEU A 2 -6.105 2.629 2.619 1.00 0.00 O ATOM 12 CB LEU A 2 -7.911 4.448 4.657 1.00 0.00 C ATOM 13 CG LEU A 2 -8.866 5.619 4.925 1.00 0.00 C ATOM 14 CD1 LEU A 2 -9.948 5.202 5.896 1.00 0.00 C ATOM 15 CD2 LEU A 2 -8.109 6.828 5.464 1.00 0.00 C ATOM 0 H LEU A 2 -8.223 4.408 2.106 1.00 0.00 H new ATOM 0 HA LEU A 2 -6.222 5.550 3.941 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -8.502 3.590 4.337 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -7.433 4.173 5.597 1.00 0.00 H new ATOM 0 HG LEU A 2 -9.330 5.902 3.980 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -10.618 6.042 6.077 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -10.514 4.371 5.475 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -9.493 4.892 6.837 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -8.809 7.644 5.646 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -7.613 6.561 6.397 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -7.363 7.145 4.735 1.00 0.00 H new ATOM 27 N PRO A 3 -4.851 3.388 4.328 1.00 0.00 N ATOM 28 CA PRO A 3 -3.893 2.266 4.299 1.00 0.00 C ATOM 29 C PRO A 3 -4.484 0.988 4.916 1.00 0.00 C ATOM 30 O PRO A 3 -3.839 0.315 5.724 1.00 0.00 O ATOM 31 CB PRO A 3 -2.732 2.793 5.143 1.00 0.00 C ATOM 32 CG PRO A 3 -3.363 3.719 6.111 1.00 0.00 C ATOM 33 CD PRO A 3 -4.499 4.372 5.384 1.00 0.00 C ATOM 0 HA PRO A 3 -3.607 1.981 3.286 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -2.212 1.982 5.652 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -1.995 3.307 4.526 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -3.721 3.181 6.989 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -2.647 4.462 6.463 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -5.341 4.566 6.048 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -4.203 5.330 4.957 1.00 0.00 H new ATOM 41 N ILE A 4 -5.672 0.622 4.436 1.00 0.00 N ATOM 42 CA ILE A 4 -6.452 -0.533 4.902 1.00 0.00 C ATOM 43 C ILE A 4 -5.660 -1.837 4.710 1.00 0.00 C ATOM 44 O ILE A 4 -5.873 -2.825 5.408 1.00 0.00 O ATOM 45 CB ILE A 4 -7.799 -0.620 4.106 1.00 0.00 C ATOM 46 CG1 ILE A 4 -8.616 0.685 4.223 1.00 0.00 C ATOM 47 CG2 ILE A 4 -8.641 -1.816 4.523 1.00 0.00 C ATOM 48 CD1 ILE A 4 -9.028 1.050 5.640 1.00 0.00 C ATOM 0 H ILE A 4 -6.137 1.136 3.687 1.00 0.00 H new ATOM 0 HA ILE A 4 -6.660 -0.402 5.964 1.00 0.00 H new ATOM 0 HB ILE A 4 -7.527 -0.759 3.060 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -8.029 1.504 3.807 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -9.513 0.593 3.610 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -9.564 -1.832 3.943 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -8.083 -2.735 4.342 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -8.881 -1.740 5.584 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -9.597 1.980 5.625 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -9.645 0.253 6.056 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -8.138 1.179 6.256 1.00 0.00 H new ATOM 60 N CYS A 5 -4.741 -1.816 3.772 1.00 0.00 N ATOM 61 CA CYS A 5 -3.902 -2.957 3.480 1.00 0.00 C ATOM 62 C CYS A 5 -2.999 -3.270 4.687 1.00 0.00 C ATOM 63 O CYS A 5 -2.707 -4.432 4.973 1.00 0.00 O ATOM 64 CB CYS A 5 -3.079 -2.647 2.243 1.00 0.00 C ATOM 65 SG CYS A 5 -4.087 -1.918 0.914 1.00 0.00 S ATOM 0 H CYS A 5 -4.553 -1.002 3.186 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.514 -3.838 3.289 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.275 -1.960 2.506 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.610 -3.562 1.881 1.00 0.00 H new ATOM 70 N GLY A 6 -2.599 -2.226 5.415 1.00 0.00 N ATOM 71 CA GLY A 6 -1.795 -2.401 6.610 1.00 0.00 C ATOM 72 C GLY A 6 -0.403 -2.861 6.298 1.00 0.00 C ATOM 73 O GLY A 6 0.196 -3.617 7.062 1.00 0.00 O ATOM 0 H GLY A 6 -2.822 -1.256 5.193 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -1.750 -1.459 7.156 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -2.276 -3.126 7.266 1.00 0.00 H new ATOM 77 N GLU A 7 0.082 -2.449 5.164 1.00 0.00 N ATOM 78 CA GLU A 7 1.405 -2.757 4.710 1.00 0.00 C ATOM 79 C GLU A 7 1.967 -1.530 4.037 1.00 0.00 C ATOM 80 O GLU A 7 1.202 -0.652 3.606 1.00 0.00 O ATOM 81 CB GLU A 7 1.396 -3.996 3.792 1.00 0.00 C ATOM 82 CG GLU A 7 0.385 -3.936 2.655 1.00 0.00 C ATOM 83 CD GLU A 7 0.250 -5.255 1.933 1.00 0.00 C ATOM 84 OE1 GLU A 7 0.527 -5.331 0.742 1.00 0.00 O ATOM 85 OE2 GLU A 7 -0.154 -6.251 2.569 1.00 0.00 O ATOM 0 H GLU A 7 -0.448 -1.872 4.511 1.00 0.00 H new ATOM 0 HA GLU A 7 2.050 -3.018 5.549 1.00 0.00 H new ATOM 0 HB2 GLU A 7 2.392 -4.125 3.368 1.00 0.00 H new ATOM 0 HB3 GLU A 7 1.190 -4.879 4.397 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -0.586 -3.641 3.052 1.00 0.00 H new ATOM 0 HG3 GLU A 7 0.686 -3.166 1.945 1.00 0.00 H new ATOM 92 N THR A 8 3.256 -1.425 3.979 1.00 0.00 N ATOM 93 CA THR A 8 3.874 -0.283 3.380 1.00 0.00 C ATOM 94 C THR A 8 4.636 -0.653 2.130 1.00 0.00 C ATOM 95 O THR A 8 5.082 -1.800 1.966 1.00 0.00 O ATOM 96 CB THR A 8 4.795 0.453 4.379 1.00 0.00 C ATOM 97 OG1 THR A 8 5.582 -0.488 5.128 1.00 0.00 O ATOM 98 CG2 THR A 8 3.991 1.317 5.320 1.00 0.00 C ATOM 0 H THR A 8 3.907 -2.122 4.342 1.00 0.00 H new ATOM 0 HA THR A 8 3.072 0.398 3.095 1.00 0.00 H new ATOM 0 HB THR A 8 5.464 1.096 3.806 1.00 0.00 H new ATOM 0 HG1 THR A 8 6.161 -0.005 5.754 1.00 0.00 H new ATOM 0 HG21 THR A 8 4.663 1.824 6.013 1.00 0.00 H new ATOM 0 HG22 THR A 8 3.434 2.058 4.747 1.00 0.00 H new ATOM 0 HG23 THR A 8 3.295 0.694 5.881 1.00 0.00 H new ATOM 106 N CYS A 9 4.812 0.309 1.274 1.00 0.00 N ATOM 107 CA CYS A 9 5.534 0.129 0.060 1.00 0.00 C ATOM 108 C CYS A 9 6.975 0.459 0.319 1.00 0.00 C ATOM 109 O CYS A 9 7.469 1.531 -0.048 1.00 0.00 O ATOM 110 CB CYS A 9 4.988 0.994 -1.066 1.00 0.00 C ATOM 111 SG CYS A 9 3.365 0.518 -1.706 1.00 0.00 S ATOM 0 H CYS A 9 4.451 1.254 1.406 1.00 0.00 H new ATOM 0 HA CYS A 9 5.427 -0.907 -0.263 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.931 2.024 -0.713 1.00 0.00 H new ATOM 0 HB3 CYS A 9 5.702 0.978 -1.890 1.00 0.00 H new ATOM 116 N LEU A 10 7.611 -0.424 1.032 1.00 0.00 N ATOM 117 CA LEU A 10 8.983 -0.266 1.411 1.00 0.00 C ATOM 118 C LEU A 10 9.853 -0.649 0.226 1.00 0.00 C ATOM 119 O LEU A 10 10.849 -0.002 -0.082 1.00 0.00 O ATOM 120 CB LEU A 10 9.268 -1.164 2.607 1.00 0.00 C ATOM 121 CG LEU A 10 10.543 -0.879 3.371 1.00 0.00 C ATOM 122 CD1 LEU A 10 10.465 0.498 4.016 1.00 0.00 C ATOM 123 CD2 LEU A 10 10.767 -1.944 4.417 1.00 0.00 C ATOM 0 H LEU A 10 7.184 -1.286 1.371 1.00 0.00 H new ATOM 0 HA LEU A 10 9.198 0.765 1.692 1.00 0.00 H new ATOM 0 HB2 LEU A 10 8.430 -1.088 3.300 1.00 0.00 H new ATOM 0 HB3 LEU A 10 9.301 -2.197 2.259 1.00 0.00 H new ATOM 0 HG LEU A 10 11.385 -0.891 2.679 1.00 0.00 H new ATOM 0 HD11 LEU A 10 11.386 0.696 4.564 1.00 0.00 H new ATOM 0 HD12 LEU A 10 10.333 1.255 3.243 1.00 0.00 H new ATOM 0 HD13 LEU A 10 9.620 0.530 4.704 1.00 0.00 H new ATOM 0 HD21 LEU A 10 11.687 -1.731 4.962 1.00 0.00 H new ATOM 0 HD22 LEU A 10 9.927 -1.954 5.112 1.00 0.00 H new ATOM 0 HD23 LEU A 10 10.849 -2.917 3.933 1.00 0.00 H new ATOM 135 N LEU A 11 9.451 -1.697 -0.445 1.00 0.00 N ATOM 136 CA LEU A 11 10.108 -2.129 -1.650 1.00 0.00 C ATOM 137 C LEU A 11 9.473 -1.416 -2.823 1.00 0.00 C ATOM 138 O LEU A 11 10.118 -1.124 -3.824 1.00 0.00 O ATOM 139 CB LEU A 11 9.983 -3.640 -1.820 1.00 0.00 C ATOM 140 CG LEU A 11 10.570 -4.491 -0.695 1.00 0.00 C ATOM 141 CD1 LEU A 11 10.373 -5.964 -0.987 1.00 0.00 C ATOM 142 CD2 LEU A 11 12.043 -4.179 -0.493 1.00 0.00 C ATOM 0 H LEU A 11 8.657 -2.276 -0.170 1.00 0.00 H new ATOM 0 HA LEU A 11 11.169 -1.887 -1.595 1.00 0.00 H new ATOM 0 HB2 LEU A 11 8.927 -3.888 -1.923 1.00 0.00 H new ATOM 0 HB3 LEU A 11 10.469 -3.922 -2.754 1.00 0.00 H new ATOM 0 HG LEU A 11 10.043 -4.247 0.227 1.00 0.00 H new ATOM 0 HD11 LEU A 11 10.797 -6.556 -0.176 1.00 0.00 H new ATOM 0 HD12 LEU A 11 9.308 -6.178 -1.074 1.00 0.00 H new ATOM 0 HD13 LEU A 11 10.872 -6.220 -1.922 1.00 0.00 H new ATOM 0 HD21 LEU A 11 12.439 -4.797 0.313 1.00 0.00 H new ATOM 0 HD22 LEU A 11 12.589 -4.389 -1.413 1.00 0.00 H new ATOM 0 HD23 LEU A 11 12.160 -3.127 -0.234 1.00 0.00 H new ATOM 154 N GLY A 12 8.207 -1.107 -2.673 1.00 0.00 N ATOM 155 CA GLY A 12 7.489 -0.404 -3.704 1.00 0.00 C ATOM 156 C GLY A 12 6.462 -1.284 -4.356 1.00 0.00 C ATOM 157 O GLY A 12 6.106 -1.079 -5.519 1.00 0.00 O ATOM 0 H GLY A 12 7.654 -1.332 -1.846 1.00 0.00 H new ATOM 0 HA2 GLY A 12 7.001 0.472 -3.277 1.00 0.00 H new ATOM 0 HA3 GLY A 12 8.191 -0.043 -4.456 1.00 0.00 H new ATOM 161 N LYS A 13 6.007 -2.272 -3.621 1.00 0.00 N ATOM 162 CA LYS A 13 5.033 -3.214 -4.103 1.00 0.00 C ATOM 163 C LYS A 13 4.039 -3.553 -2.983 1.00 0.00 C ATOM 164 O LYS A 13 4.405 -3.525 -1.802 1.00 0.00 O ATOM 165 CB LYS A 13 5.775 -4.471 -4.565 1.00 0.00 C ATOM 166 CG LYS A 13 4.904 -5.573 -5.122 1.00 0.00 C ATOM 167 CD LYS A 13 5.761 -6.720 -5.590 1.00 0.00 C ATOM 168 CE LYS A 13 4.932 -7.834 -6.170 1.00 0.00 C ATOM 169 NZ LYS A 13 5.782 -8.879 -6.756 1.00 0.00 N ATOM 0 H LYS A 13 6.308 -2.443 -2.662 1.00 0.00 H new ATOM 0 HA LYS A 13 4.471 -2.792 -4.936 1.00 0.00 H new ATOM 0 HB2 LYS A 13 6.500 -4.184 -5.327 1.00 0.00 H new ATOM 0 HB3 LYS A 13 6.340 -4.869 -3.722 1.00 0.00 H new ATOM 0 HG2 LYS A 13 4.206 -5.917 -4.359 1.00 0.00 H new ATOM 0 HG3 LYS A 13 4.307 -5.192 -5.951 1.00 0.00 H new ATOM 0 HD2 LYS A 13 6.468 -6.364 -6.340 1.00 0.00 H new ATOM 0 HD3 LYS A 13 6.348 -7.100 -4.754 1.00 0.00 H new ATOM 0 HE2 LYS A 13 4.304 -8.267 -5.391 1.00 0.00 H new ATOM 0 HE3 LYS A 13 4.264 -7.434 -6.933 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 5.184 -9.634 -7.148 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 6.363 -8.469 -7.515 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 6.402 -9.275 -6.021 1.00 0.00 H new ATOM 183 N CYS A 14 2.813 -3.838 -3.347 1.00 0.00 N ATOM 184 CA CYS A 14 1.809 -4.278 -2.400 1.00 0.00 C ATOM 185 C CYS A 14 1.575 -5.759 -2.579 1.00 0.00 C ATOM 186 O CYS A 14 1.638 -6.283 -3.706 1.00 0.00 O ATOM 187 CB CYS A 14 0.491 -3.523 -2.578 1.00 0.00 C ATOM 188 SG CYS A 14 0.566 -1.759 -2.161 1.00 0.00 S ATOM 0 H CYS A 14 2.479 -3.772 -4.309 1.00 0.00 H new ATOM 0 HA CYS A 14 2.175 -4.071 -1.395 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.167 -3.624 -3.614 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.270 -3.997 -1.958 1.00 0.00 H new ATOM 193 N TYR A 15 1.315 -6.433 -1.508 1.00 0.00 N ATOM 194 CA TYR A 15 1.097 -7.849 -1.527 1.00 0.00 C ATOM 195 C TYR A 15 -0.384 -8.134 -1.462 1.00 0.00 C ATOM 196 O TYR A 15 -0.873 -9.106 -2.057 1.00 0.00 O ATOM 197 CB TYR A 15 1.843 -8.518 -0.371 1.00 0.00 C ATOM 198 CG TYR A 15 3.340 -8.305 -0.438 1.00 0.00 C ATOM 199 CD1 TYR A 15 3.940 -7.219 0.192 1.00 0.00 C ATOM 200 CD2 TYR A 15 4.147 -9.173 -1.152 1.00 0.00 C ATOM 201 CE1 TYR A 15 5.297 -7.010 0.107 1.00 0.00 C ATOM 202 CE2 TYR A 15 5.504 -8.972 -1.235 1.00 0.00 C ATOM 203 CZ TYR A 15 6.074 -7.891 -0.607 1.00 0.00 C ATOM 204 OH TYR A 15 7.422 -7.687 -0.705 1.00 0.00 O ATOM 0 H TYR A 15 1.246 -6.014 -0.581 1.00 0.00 H new ATOM 0 HA TYR A 15 1.488 -8.264 -2.456 1.00 0.00 H new ATOM 0 HB2 TYR A 15 1.467 -8.126 0.574 1.00 0.00 H new ATOM 0 HB3 TYR A 15 1.632 -9.587 -0.379 1.00 0.00 H new ATOM 0 HD1 TYR A 15 3.331 -6.529 0.757 1.00 0.00 H new ATOM 0 HD2 TYR A 15 3.704 -10.022 -1.652 1.00 0.00 H new ATOM 0 HE1 TYR A 15 5.748 -6.160 0.597 1.00 0.00 H new ATOM 0 HE2 TYR A 15 6.121 -9.662 -1.792 1.00 0.00 H new ATOM 0 HH TYR A 15 7.823 -8.401 -1.243 1.00 0.00 H new ATOM 214 N THR A 16 -1.101 -7.286 -0.758 1.00 0.00 N ATOM 215 CA THR A 16 -2.536 -7.408 -0.657 1.00 0.00 C ATOM 216 C THR A 16 -3.209 -6.990 -1.993 1.00 0.00 C ATOM 217 O THR A 16 -2.869 -5.940 -2.575 1.00 0.00 O ATOM 218 CB THR A 16 -3.085 -6.571 0.538 1.00 0.00 C ATOM 219 OG1 THR A 16 -2.505 -7.063 1.768 1.00 0.00 O ATOM 220 CG2 THR A 16 -4.609 -6.673 0.647 1.00 0.00 C ATOM 0 H THR A 16 -0.708 -6.498 -0.243 1.00 0.00 H new ATOM 0 HA THR A 16 -2.781 -8.453 -0.465 1.00 0.00 H new ATOM 0 HB THR A 16 -2.818 -5.528 0.367 1.00 0.00 H new ATOM 0 HG1 THR A 16 -1.530 -6.979 1.726 1.00 0.00 H new ATOM 0 HG21 THR A 16 -4.954 -6.076 1.491 1.00 0.00 H new ATOM 0 HG22 THR A 16 -5.065 -6.301 -0.271 1.00 0.00 H new ATOM 0 HG23 THR A 16 -4.894 -7.714 0.798 1.00 0.00 H new ATOM 228 N PRO A 17 -4.103 -7.847 -2.531 1.00 0.00 N ATOM 229 CA PRO A 17 -4.839 -7.560 -3.767 1.00 0.00 C ATOM 230 C PRO A 17 -5.827 -6.406 -3.581 1.00 0.00 C ATOM 231 O PRO A 17 -6.453 -6.271 -2.520 1.00 0.00 O ATOM 232 CB PRO A 17 -5.597 -8.865 -4.044 1.00 0.00 C ATOM 233 CG PRO A 17 -5.711 -9.526 -2.718 1.00 0.00 C ATOM 234 CD PRO A 17 -4.456 -9.179 -1.986 1.00 0.00 C ATOM 0 HA PRO A 17 -4.178 -7.257 -4.579 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -6.579 -8.668 -4.474 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -5.058 -9.493 -4.754 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -6.590 -9.173 -2.178 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -5.816 -10.606 -2.826 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -4.615 -9.144 -0.908 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -3.668 -9.910 -2.168 1.00 0.00 H new ATOM 242 N GLY A 18 -5.941 -5.571 -4.588 1.00 0.00 N ATOM 243 CA GLY A 18 -6.865 -4.460 -4.544 1.00 0.00 C ATOM 244 C GLY A 18 -6.265 -3.222 -3.923 1.00 0.00 C ATOM 245 O GLY A 18 -6.954 -2.209 -3.737 1.00 0.00 O ATOM 0 H GLY A 18 -5.403 -5.640 -5.452 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -7.196 -4.229 -5.556 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -7.750 -4.752 -3.978 1.00 0.00 H new ATOM 249 N CYS A 19 -5.010 -3.290 -3.604 1.00 0.00 N ATOM 250 CA CYS A 19 -4.320 -2.188 -2.998 1.00 0.00 C ATOM 251 C CYS A 19 -3.548 -1.388 -4.028 1.00 0.00 C ATOM 252 O CYS A 19 -3.097 -1.924 -5.057 1.00 0.00 O ATOM 253 CB CYS A 19 -3.398 -2.683 -1.904 1.00 0.00 C ATOM 254 SG CYS A 19 -4.258 -3.386 -0.468 1.00 0.00 S ATOM 0 H CYS A 19 -4.430 -4.115 -3.756 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.064 -1.526 -2.555 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -2.732 -3.439 -2.320 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.772 -1.856 -1.569 1.00 0.00 H new ATOM 259 N SER A 20 -3.421 -0.123 -3.773 1.00 0.00 N ATOM 260 CA SER A 20 -2.721 0.761 -4.624 1.00 0.00 C ATOM 261 C SER A 20 -1.455 1.200 -3.895 1.00 0.00 C ATOM 262 O SER A 20 -1.512 1.774 -2.794 1.00 0.00 O ATOM 263 CB SER A 20 -3.623 1.959 -4.973 1.00 0.00 C ATOM 264 OG SER A 20 -3.071 2.760 -6.015 1.00 0.00 O ATOM 0 H SER A 20 -3.814 0.325 -2.945 1.00 0.00 H new ATOM 0 HA SER A 20 -2.445 0.278 -5.561 1.00 0.00 H new ATOM 0 HB2 SER A 20 -4.605 1.596 -5.277 1.00 0.00 H new ATOM 0 HB3 SER A 20 -3.770 2.572 -4.084 1.00 0.00 H new ATOM 0 HG SER A 20 -3.606 2.652 -6.829 1.00 0.00 H new ATOM 270 N CYS A 21 -0.337 0.906 -4.482 1.00 0.00 N ATOM 271 CA CYS A 21 0.929 1.203 -3.886 1.00 0.00 C ATOM 272 C CYS A 21 1.294 2.640 -4.142 1.00 0.00 C ATOM 273 O CYS A 21 1.459 3.053 -5.293 1.00 0.00 O ATOM 274 CB CYS A 21 2.009 0.269 -4.432 1.00 0.00 C ATOM 275 SG CYS A 21 3.665 0.535 -3.717 1.00 0.00 S ATOM 0 H CYS A 21 -0.276 0.451 -5.393 1.00 0.00 H new ATOM 0 HA CYS A 21 0.856 1.047 -2.810 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.708 -0.762 -4.247 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.069 0.395 -5.513 1.00 0.00 H new ATOM 280 N ARG A 22 1.375 3.405 -3.085 1.00 0.00 N ATOM 281 CA ARG A 22 1.737 4.793 -3.161 1.00 0.00 C ATOM 282 C ARG A 22 2.885 4.983 -2.206 1.00 0.00 C ATOM 283 O ARG A 22 2.682 5.406 -1.060 1.00 0.00 O ATOM 284 CB ARG A 22 0.573 5.693 -2.727 1.00 0.00 C ATOM 285 CG ARG A 22 -0.759 5.393 -3.390 1.00 0.00 C ATOM 286 CD ARG A 22 -0.736 5.652 -4.878 1.00 0.00 C ATOM 287 NE ARG A 22 -2.013 5.282 -5.488 1.00 0.00 N ATOM 288 CZ ARG A 22 -2.969 6.135 -5.870 1.00 0.00 C ATOM 289 NH1 ARG A 22 -2.846 7.441 -5.626 1.00 0.00 N ATOM 290 NH2 ARG A 22 -4.064 5.664 -6.454 1.00 0.00 N ATOM 0 H ARG A 22 1.189 3.077 -2.137 1.00 0.00 H new ATOM 0 HA ARG A 22 1.999 5.060 -4.185 1.00 0.00 H new ATOM 0 HB2 ARG A 22 0.451 5.606 -1.647 1.00 0.00 H new ATOM 0 HB3 ARG A 22 0.839 6.729 -2.935 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -1.024 4.351 -3.210 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -1.536 6.004 -2.930 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -0.530 6.706 -5.065 1.00 0.00 H new ATOM 0 HD3 ARG A 22 0.071 5.082 -5.339 1.00 0.00 H new ATOM 0 HE ARG A 22 -2.189 4.288 -5.634 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -2.019 7.794 -5.145 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -3.579 8.086 -5.920 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -4.169 4.661 -6.607 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -4.800 6.305 -6.750 1.00 0.00 H new ATOM 304 N ARG A 23 4.076 4.592 -2.640 1.00 0.00 N ATOM 305 CA ARG A 23 5.249 4.595 -1.773 1.00 0.00 C ATOM 306 C ARG A 23 5.453 5.915 -1.053 1.00 0.00 C ATOM 307 O ARG A 23 5.347 6.991 -1.656 1.00 0.00 O ATOM 308 CB ARG A 23 6.521 4.070 -2.468 1.00 0.00 C ATOM 309 CG ARG A 23 6.823 4.668 -3.821 1.00 0.00 C ATOM 310 CD ARG A 23 8.097 4.075 -4.396 1.00 0.00 C ATOM 311 NE ARG A 23 8.325 4.491 -5.782 1.00 0.00 N ATOM 312 CZ ARG A 23 9.105 3.845 -6.661 1.00 0.00 C ATOM 313 NH1 ARG A 23 9.818 2.794 -6.278 1.00 0.00 N ATOM 314 NH2 ARG A 23 9.192 4.274 -7.912 1.00 0.00 N ATOM 0 H ARG A 23 4.256 4.268 -3.590 1.00 0.00 H new ATOM 0 HA ARG A 23 5.035 3.870 -0.988 1.00 0.00 H new ATOM 0 HB2 ARG A 23 7.372 4.253 -1.812 1.00 0.00 H new ATOM 0 HB3 ARG A 23 6.431 2.990 -2.581 1.00 0.00 H new ATOM 0 HG2 ARG A 23 5.991 4.483 -4.500 1.00 0.00 H new ATOM 0 HG3 ARG A 23 6.927 5.749 -3.731 1.00 0.00 H new ATOM 0 HD2 ARG A 23 8.946 4.379 -3.783 1.00 0.00 H new ATOM 0 HD3 ARG A 23 8.043 2.987 -4.349 1.00 0.00 H new ATOM 0 HE ARG A 23 7.854 5.337 -6.103 1.00 0.00 H new ATOM 0 HH11 ARG A 23 9.775 2.473 -5.311 1.00 0.00 H new ATOM 0 HH12 ARG A 23 10.410 2.306 -6.951 1.00 0.00 H new ATOM 0 HH21 ARG A 23 8.665 5.096 -8.207 1.00 0.00 H new ATOM 0 HH22 ARG A 23 9.786 3.782 -8.580 1.00 0.00 H new ATOM 328 N PRO A 24 5.759 5.854 0.250 1.00 0.00 N ATOM 329 CA PRO A 24 6.052 4.597 0.971 1.00 0.00 C ATOM 330 C PRO A 24 4.844 3.812 1.582 1.00 0.00 C ATOM 331 O PRO A 24 5.062 2.853 2.308 1.00 0.00 O ATOM 332 CB PRO A 24 6.952 5.093 2.093 1.00 0.00 C ATOM 333 CG PRO A 24 6.422 6.451 2.421 1.00 0.00 C ATOM 334 CD PRO A 24 5.860 7.020 1.141 1.00 0.00 C ATOM 0 HA PRO A 24 6.463 3.865 0.276 1.00 0.00 H new ATOM 0 HB2 PRO A 24 6.911 4.431 2.958 1.00 0.00 H new ATOM 0 HB3 PRO A 24 7.994 5.139 1.776 1.00 0.00 H new ATOM 0 HG2 PRO A 24 5.650 6.390 3.189 1.00 0.00 H new ATOM 0 HG3 PRO A 24 7.213 7.090 2.814 1.00 0.00 H new ATOM 0 HD2 PRO A 24 4.887 7.484 1.303 1.00 0.00 H new ATOM 0 HD3 PRO A 24 6.513 7.786 0.724 1.00 0.00 H new ATOM 342 N VAL A 25 3.608 4.146 1.278 1.00 0.00 N ATOM 343 CA VAL A 25 2.482 3.461 1.952 1.00 0.00 C ATOM 344 C VAL A 25 1.581 2.710 0.937 1.00 0.00 C ATOM 345 O VAL A 25 1.527 3.060 -0.227 1.00 0.00 O ATOM 346 CB VAL A 25 1.634 4.472 2.805 1.00 0.00 C ATOM 347 CG1 VAL A 25 0.569 3.764 3.633 1.00 0.00 C ATOM 348 CG2 VAL A 25 2.528 5.311 3.715 1.00 0.00 C ATOM 0 H VAL A 25 3.344 4.858 0.597 1.00 0.00 H new ATOM 0 HA VAL A 25 2.911 2.720 2.627 1.00 0.00 H new ATOM 0 HB VAL A 25 1.130 5.133 2.100 1.00 0.00 H new ATOM 0 HG11 VAL A 25 0.006 4.500 4.207 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -0.108 3.225 2.970 1.00 0.00 H new ATOM 0 HG13 VAL A 25 1.046 3.060 4.314 1.00 0.00 H new ATOM 0 HG21 VAL A 25 1.913 6.001 4.293 1.00 0.00 H new ATOM 0 HG22 VAL A 25 3.074 4.656 4.394 1.00 0.00 H new ATOM 0 HG23 VAL A 25 3.236 5.876 3.109 1.00 0.00 H new ATOM 358 N CYS A 26 0.917 1.663 1.371 1.00 0.00 N ATOM 359 CA CYS A 26 0.031 0.937 0.504 1.00 0.00 C ATOM 360 C CYS A 26 -1.405 1.258 0.910 1.00 0.00 C ATOM 361 O CYS A 26 -1.837 0.939 2.036 1.00 0.00 O ATOM 362 CB CYS A 26 0.323 -0.559 0.603 1.00 0.00 C ATOM 363 SG CYS A 26 -0.627 -1.597 -0.533 1.00 0.00 S ATOM 0 H CYS A 26 0.977 1.298 2.322 1.00 0.00 H new ATOM 0 HA CYS A 26 0.179 1.230 -0.535 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.385 -0.720 0.417 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.124 -0.886 1.624 1.00 0.00 H new ATOM 368 N TYR A 27 -2.131 1.911 0.028 1.00 0.00 N ATOM 369 CA TYR A 27 -3.467 2.368 0.330 1.00 0.00 C ATOM 370 C TYR A 27 -4.498 1.568 -0.428 1.00 0.00 C ATOM 371 O TYR A 27 -4.251 1.108 -1.533 1.00 0.00 O ATOM 372 CB TYR A 27 -3.645 3.859 -0.020 1.00 0.00 C ATOM 373 CG TYR A 27 -2.738 4.823 0.726 1.00 0.00 C ATOM 374 CD1 TYR A 27 -1.578 5.305 0.148 1.00 0.00 C ATOM 375 CD2 TYR A 27 -3.059 5.264 1.996 1.00 0.00 C ATOM 376 CE1 TYR A 27 -0.761 6.199 0.814 1.00 0.00 C ATOM 377 CE2 TYR A 27 -2.251 6.152 2.671 1.00 0.00 C ATOM 378 CZ TYR A 27 -1.106 6.618 2.077 1.00 0.00 C ATOM 379 OH TYR A 27 -0.300 7.505 2.751 1.00 0.00 O ATOM 0 H TYR A 27 -1.812 2.138 -0.914 1.00 0.00 H new ATOM 0 HA TYR A 27 -3.612 2.230 1.402 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -3.477 3.985 -1.090 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -4.680 4.138 0.175 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -1.305 4.976 -0.844 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -3.961 4.905 2.468 1.00 0.00 H new ATOM 0 HE1 TYR A 27 0.141 6.565 0.346 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -2.518 6.480 3.665 1.00 0.00 H new ATOM 0 HH TYR A 27 -0.689 7.698 3.630 1.00 0.00 H new ATOM 389 N LYS A 28 -5.635 1.405 0.166 1.00 0.00 N ATOM 390 CA LYS A 28 -6.744 0.771 -0.464 1.00 0.00 C ATOM 391 C LYS A 28 -7.831 1.813 -0.510 1.00 0.00 C ATOM 392 O LYS A 28 -8.348 2.214 0.537 1.00 0.00 O ATOM 393 CB LYS A 28 -7.176 -0.443 0.345 1.00 0.00 C ATOM 394 CG LYS A 28 -8.310 -1.247 -0.252 1.00 0.00 C ATOM 395 CD LYS A 28 -8.623 -2.443 0.625 1.00 0.00 C ATOM 396 CE LYS A 28 -9.789 -3.242 0.091 1.00 0.00 C ATOM 397 NZ LYS A 28 -10.056 -4.430 0.922 1.00 0.00 N ATOM 0 H LYS A 28 -5.821 1.715 1.120 1.00 0.00 H new ATOM 0 HA LYS A 28 -6.503 0.412 -1.465 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -6.315 -1.099 0.473 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -7.473 -0.110 1.339 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -9.196 -0.620 -0.354 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -8.040 -1.582 -1.253 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -7.744 -3.084 0.692 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -8.848 -2.103 1.636 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -10.678 -2.612 0.058 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -9.580 -3.552 -0.933 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -10.862 -4.956 0.527 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -9.215 -5.042 0.933 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -10.279 -4.131 1.893 1.00 0.00 H new ATOM 411 N ASN A 29 -8.106 2.308 -1.707 1.00 0.00 N ATOM 412 CA ASN A 29 -9.042 3.425 -1.959 1.00 0.00 C ATOM 413 C ASN A 29 -8.442 4.746 -1.547 1.00 0.00 C ATOM 414 O ASN A 29 -8.209 5.622 -2.384 1.00 0.00 O ATOM 415 CB ASN A 29 -10.434 3.259 -1.314 1.00 0.00 C ATOM 416 CG ASN A 29 -11.328 2.283 -2.022 1.00 0.00 C ATOM 417 OD1 ASN A 29 -12.046 2.660 -2.950 1.00 0.00 O ATOM 418 ND2 ASN A 29 -11.356 1.058 -1.573 1.00 0.00 N ATOM 0 H ASN A 29 -7.681 1.944 -2.560 1.00 0.00 H new ATOM 0 HA ASN A 29 -9.203 3.409 -3.037 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -10.307 2.935 -0.281 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -10.927 4.231 -1.285 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -11.987 0.375 -1.992 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -10.746 0.783 -0.803 1.00 0.00 H new TER 425 ASN A 29