USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=7 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 H3 : A 1 GLY N : A 29 ASN C :(NH2R) USER MOD Set 1.1: A 28 LYS NZ :NH3+ 172:sc= 0.343 (180deg=-0.227) USER MOD Set 1.2: A 29 ASN : amide:sc= -0.849! C(o=-0.51!,f=-9.9!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.243 (180deg=-0.243) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 127:sc= 0.052 (180deg=-0.136) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.298 4.409 -1.207 1.00 0.00 N ATOM 2 CA GLY A 1 -6.773 5.653 -0.695 1.00 0.00 C ATOM 3 C GLY A 1 -6.703 5.682 0.815 1.00 0.00 C ATOM 4 O GLY A 1 -6.219 6.652 1.402 1.00 0.00 O ATOM 0 H2 GLY A 1 -7.324 4.445 -2.246 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -5.776 5.817 -1.104 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.398 6.476 -1.041 1.00 0.00 H new ATOM 8 N LEU A 2 -7.177 4.632 1.452 1.00 0.00 N ATOM 9 CA LEU A 2 -7.153 4.540 2.901 1.00 0.00 C ATOM 10 C LEU A 2 -6.155 3.476 3.314 1.00 0.00 C ATOM 11 O LEU A 2 -6.105 2.419 2.704 1.00 0.00 O ATOM 12 CB LEU A 2 -8.539 4.174 3.443 1.00 0.00 C ATOM 13 CG LEU A 2 -9.690 5.111 3.085 1.00 0.00 C ATOM 14 CD1 LEU A 2 -10.979 4.609 3.693 1.00 0.00 C ATOM 15 CD2 LEU A 2 -9.407 6.524 3.552 1.00 0.00 C ATOM 0 H LEU A 2 -7.587 3.823 0.986 1.00 0.00 H new ATOM 0 HA LEU A 2 -6.863 5.507 3.311 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -8.790 3.176 3.085 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -8.474 4.116 4.530 1.00 0.00 H new ATOM 0 HG LEU A 2 -9.791 5.126 2.000 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -11.793 5.285 3.431 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -11.198 3.612 3.310 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -10.878 4.567 4.777 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -10.243 7.170 3.284 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -9.276 6.530 4.634 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -8.498 6.890 3.074 1.00 0.00 H new ATOM 27 N PRO A 3 -5.365 3.711 4.367 1.00 0.00 N ATOM 28 CA PRO A 3 -4.323 2.763 4.827 1.00 0.00 C ATOM 29 C PRO A 3 -4.911 1.521 5.544 1.00 0.00 C ATOM 30 O PRO A 3 -4.385 1.069 6.558 1.00 0.00 O ATOM 31 CB PRO A 3 -3.508 3.615 5.806 1.00 0.00 C ATOM 32 CG PRO A 3 -4.479 4.600 6.348 1.00 0.00 C ATOM 33 CD PRO A 3 -5.411 4.925 5.219 1.00 0.00 C ATOM 0 HA PRO A 3 -3.747 2.350 3.999 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -3.079 3.004 6.600 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -2.679 4.112 5.303 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -5.023 4.185 7.196 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -3.969 5.496 6.703 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -6.421 5.125 5.578 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -5.086 5.810 4.673 1.00 0.00 H new ATOM 41 N ILE A 4 -5.960 0.953 4.967 1.00 0.00 N ATOM 42 CA ILE A 4 -6.630 -0.221 5.512 1.00 0.00 C ATOM 43 C ILE A 4 -5.709 -1.442 5.425 1.00 0.00 C ATOM 44 O ILE A 4 -5.611 -2.227 6.381 1.00 0.00 O ATOM 45 CB ILE A 4 -7.973 -0.505 4.765 1.00 0.00 C ATOM 46 CG1 ILE A 4 -8.916 0.713 4.849 1.00 0.00 C ATOM 47 CG2 ILE A 4 -8.666 -1.758 5.306 1.00 0.00 C ATOM 48 CD1 ILE A 4 -9.294 1.137 6.262 1.00 0.00 C ATOM 0 H ILE A 4 -6.374 1.296 4.100 1.00 0.00 H new ATOM 0 HA ILE A 4 -6.862 -0.022 6.558 1.00 0.00 H new ATOM 0 HB ILE A 4 -7.731 -0.685 3.718 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -8.442 1.556 4.347 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -9.828 0.486 4.297 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -9.596 -1.923 4.762 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -8.012 -2.620 5.176 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -8.884 -1.624 6.366 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -9.958 2.000 6.217 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -9.801 0.314 6.765 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -8.393 1.401 6.816 1.00 0.00 H new ATOM 60 N CYS A 5 -5.016 -1.582 4.290 1.00 0.00 N ATOM 61 CA CYS A 5 -4.067 -2.674 4.104 1.00 0.00 C ATOM 62 C CYS A 5 -2.981 -2.586 5.162 1.00 0.00 C ATOM 63 O CYS A 5 -2.618 -3.578 5.768 1.00 0.00 O ATOM 64 CB CYS A 5 -3.460 -2.635 2.700 1.00 0.00 C ATOM 65 SG CYS A 5 -4.688 -2.755 1.364 1.00 0.00 S ATOM 0 H CYS A 5 -5.097 -0.953 3.491 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.593 -3.623 4.211 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.899 -1.708 2.583 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.747 -3.454 2.600 1.00 0.00 H new ATOM 70 N GLY A 6 -2.476 -1.379 5.376 1.00 0.00 N ATOM 71 CA GLY A 6 -1.526 -1.142 6.440 1.00 0.00 C ATOM 72 C GLY A 6 -0.133 -1.615 6.126 1.00 0.00 C ATOM 73 O GLY A 6 0.755 -1.538 6.976 1.00 0.00 O ATOM 0 H GLY A 6 -2.711 -0.554 4.825 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -1.497 -0.074 6.657 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -1.874 -1.642 7.344 1.00 0.00 H new ATOM 77 N GLU A 7 0.066 -2.108 4.927 1.00 0.00 N ATOM 78 CA GLU A 7 1.366 -2.569 4.518 1.00 0.00 C ATOM 79 C GLU A 7 2.193 -1.414 4.048 1.00 0.00 C ATOM 80 O GLU A 7 1.682 -0.296 3.845 1.00 0.00 O ATOM 81 CB GLU A 7 1.289 -3.610 3.413 1.00 0.00 C ATOM 82 CG GLU A 7 0.597 -4.889 3.795 1.00 0.00 C ATOM 83 CD GLU A 7 1.199 -5.554 5.012 1.00 0.00 C ATOM 84 OE1 GLU A 7 0.487 -5.733 6.021 1.00 0.00 O ATOM 85 OE2 GLU A 7 2.393 -5.910 4.981 1.00 0.00 O ATOM 0 H GLU A 7 -0.660 -2.199 4.217 1.00 0.00 H new ATOM 0 HA GLU A 7 1.827 -3.037 5.387 1.00 0.00 H new ATOM 0 HB2 GLU A 7 0.770 -3.174 2.559 1.00 0.00 H new ATOM 0 HB3 GLU A 7 2.301 -3.846 3.085 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -0.456 -4.681 3.986 1.00 0.00 H new ATOM 0 HG3 GLU A 7 0.637 -5.581 2.954 1.00 0.00 H new ATOM 92 N THR A 8 3.427 -1.672 3.840 1.00 0.00 N ATOM 93 CA THR A 8 4.327 -0.656 3.416 1.00 0.00 C ATOM 94 C THR A 8 4.959 -0.992 2.092 1.00 0.00 C ATOM 95 O THR A 8 5.457 -2.104 1.876 1.00 0.00 O ATOM 96 CB THR A 8 5.410 -0.370 4.471 1.00 0.00 C ATOM 97 OG1 THR A 8 5.961 -1.605 4.950 1.00 0.00 O ATOM 98 CG2 THR A 8 4.847 0.435 5.629 1.00 0.00 C ATOM 0 H THR A 8 3.849 -2.593 3.957 1.00 0.00 H new ATOM 0 HA THR A 8 3.735 0.251 3.290 1.00 0.00 H new ATOM 0 HB THR A 8 6.198 0.219 4.002 1.00 0.00 H new ATOM 0 HG1 THR A 8 6.651 -1.417 5.620 1.00 0.00 H new ATOM 0 HG21 THR A 8 5.635 0.622 6.359 1.00 0.00 H new ATOM 0 HG22 THR A 8 4.462 1.385 5.259 1.00 0.00 H new ATOM 0 HG23 THR A 8 4.039 -0.124 6.102 1.00 0.00 H new ATOM 106 N CYS A 9 4.933 -0.046 1.203 1.00 0.00 N ATOM 107 CA CYS A 9 5.555 -0.199 -0.073 1.00 0.00 C ATOM 108 C CYS A 9 7.032 0.122 0.035 1.00 0.00 C ATOM 109 O CYS A 9 7.465 1.232 -0.280 1.00 0.00 O ATOM 110 CB CYS A 9 4.911 0.685 -1.145 1.00 0.00 C ATOM 111 SG CYS A 9 3.226 0.235 -1.644 1.00 0.00 S ATOM 0 H CYS A 9 4.478 0.856 1.344 1.00 0.00 H new ATOM 0 HA CYS A 9 5.418 -1.236 -0.380 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.898 1.712 -0.780 1.00 0.00 H new ATOM 0 HB3 CYS A 9 5.547 0.669 -2.030 1.00 0.00 H new ATOM 116 N LEU A 10 7.785 -0.804 0.573 1.00 0.00 N ATOM 117 CA LEU A 10 9.219 -0.644 0.637 1.00 0.00 C ATOM 118 C LEU A 10 9.804 -0.971 -0.718 1.00 0.00 C ATOM 119 O LEU A 10 10.496 -0.159 -1.321 1.00 0.00 O ATOM 120 CB LEU A 10 9.834 -1.523 1.733 1.00 0.00 C ATOM 121 CG LEU A 10 9.394 -1.227 3.170 1.00 0.00 C ATOM 122 CD1 LEU A 10 10.143 -2.121 4.142 1.00 0.00 C ATOM 123 CD2 LEU A 10 9.613 0.240 3.516 1.00 0.00 C ATOM 0 H LEU A 10 7.433 -1.674 0.972 1.00 0.00 H new ATOM 0 HA LEU A 10 9.454 0.388 0.896 1.00 0.00 H new ATOM 0 HB2 LEU A 10 9.596 -2.563 1.510 1.00 0.00 H new ATOM 0 HB3 LEU A 10 10.918 -1.426 1.681 1.00 0.00 H new ATOM 0 HG LEU A 10 8.327 -1.436 3.252 1.00 0.00 H new ATOM 0 HD11 LEU A 10 9.822 -1.901 5.160 1.00 0.00 H new ATOM 0 HD12 LEU A 10 9.932 -3.165 3.912 1.00 0.00 H new ATOM 0 HD13 LEU A 10 11.214 -1.939 4.052 1.00 0.00 H new ATOM 0 HD21 LEU A 10 9.293 0.424 4.542 1.00 0.00 H new ATOM 0 HD22 LEU A 10 10.671 0.483 3.417 1.00 0.00 H new ATOM 0 HD23 LEU A 10 9.032 0.865 2.837 1.00 0.00 H new ATOM 135 N LEU A 11 9.416 -2.122 -1.242 1.00 0.00 N ATOM 136 CA LEU A 11 9.878 -2.583 -2.552 1.00 0.00 C ATOM 137 C LEU A 11 8.997 -2.008 -3.663 1.00 0.00 C ATOM 138 O LEU A 11 9.071 -2.428 -4.827 1.00 0.00 O ATOM 139 CB LEU A 11 9.897 -4.127 -2.636 1.00 0.00 C ATOM 140 CG LEU A 11 10.916 -4.885 -1.754 1.00 0.00 C ATOM 141 CD1 LEU A 11 10.575 -4.812 -0.273 1.00 0.00 C ATOM 142 CD2 LEU A 11 11.030 -6.324 -2.203 1.00 0.00 C ATOM 0 H LEU A 11 8.774 -2.765 -0.778 1.00 0.00 H new ATOM 0 HA LEU A 11 10.899 -2.226 -2.685 1.00 0.00 H new ATOM 0 HB2 LEU A 11 8.900 -4.488 -2.382 1.00 0.00 H new ATOM 0 HB3 LEU A 11 10.082 -4.404 -3.674 1.00 0.00 H new ATOM 0 HG LEU A 11 11.880 -4.391 -1.880 1.00 0.00 H new ATOM 0 HD11 LEU A 11 11.323 -5.361 0.300 1.00 0.00 H new ATOM 0 HD12 LEU A 11 10.565 -3.770 0.047 1.00 0.00 H new ATOM 0 HD13 LEU A 11 9.593 -5.253 -0.104 1.00 0.00 H new ATOM 0 HD21 LEU A 11 11.751 -6.846 -1.573 1.00 0.00 H new ATOM 0 HD22 LEU A 11 10.057 -6.809 -2.120 1.00 0.00 H new ATOM 0 HD23 LEU A 11 11.364 -6.356 -3.240 1.00 0.00 H new ATOM 154 N GLY A 12 8.158 -1.058 -3.283 1.00 0.00 N ATOM 155 CA GLY A 12 7.287 -0.379 -4.219 1.00 0.00 C ATOM 156 C GLY A 12 6.153 -1.242 -4.720 1.00 0.00 C ATOM 157 O GLY A 12 5.577 -0.957 -5.765 1.00 0.00 O ATOM 0 H GLY A 12 8.064 -0.739 -2.319 1.00 0.00 H new ATOM 0 HA2 GLY A 12 6.874 0.509 -3.740 1.00 0.00 H new ATOM 0 HA3 GLY A 12 7.877 -0.037 -5.070 1.00 0.00 H new ATOM 161 N LYS A 13 5.815 -2.268 -3.978 1.00 0.00 N ATOM 162 CA LYS A 13 4.776 -3.180 -4.376 1.00 0.00 C ATOM 163 C LYS A 13 3.954 -3.554 -3.149 1.00 0.00 C ATOM 164 O LYS A 13 4.505 -3.667 -2.048 1.00 0.00 O ATOM 165 CB LYS A 13 5.419 -4.437 -4.995 1.00 0.00 C ATOM 166 CG LYS A 13 4.441 -5.460 -5.559 1.00 0.00 C ATOM 167 CD LYS A 13 3.676 -4.920 -6.753 1.00 0.00 C ATOM 168 CE LYS A 13 2.690 -5.947 -7.308 1.00 0.00 C ATOM 169 NZ LYS A 13 1.654 -6.331 -6.316 1.00 0.00 N ATOM 0 H LYS A 13 6.252 -2.492 -3.084 1.00 0.00 H new ATOM 0 HA LYS A 13 4.124 -2.716 -5.116 1.00 0.00 H new ATOM 0 HB2 LYS A 13 6.092 -4.125 -5.793 1.00 0.00 H new ATOM 0 HB3 LYS A 13 6.030 -4.924 -4.235 1.00 0.00 H new ATOM 0 HG2 LYS A 13 4.985 -6.357 -5.853 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.737 -5.755 -4.781 1.00 0.00 H new ATOM 0 HD2 LYS A 13 3.136 -4.019 -6.461 1.00 0.00 H new ATOM 0 HD3 LYS A 13 4.379 -4.632 -7.535 1.00 0.00 H new ATOM 0 HE2 LYS A 13 2.206 -5.539 -8.195 1.00 0.00 H new ATOM 0 HE3 LYS A 13 3.235 -6.837 -7.623 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 0.710 -6.207 -6.734 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 1.785 -7.327 -6.045 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 1.741 -5.729 -5.473 1.00 0.00 H new ATOM 183 N CYS A 14 2.660 -3.693 -3.326 1.00 0.00 N ATOM 184 CA CYS A 14 1.785 -4.121 -2.260 1.00 0.00 C ATOM 185 C CYS A 14 1.614 -5.616 -2.248 1.00 0.00 C ATOM 186 O CYS A 14 1.479 -6.252 -3.307 1.00 0.00 O ATOM 187 CB CYS A 14 0.407 -3.467 -2.353 1.00 0.00 C ATOM 188 SG CYS A 14 0.329 -1.769 -1.753 1.00 0.00 S ATOM 0 H CYS A 14 2.186 -3.513 -4.211 1.00 0.00 H new ATOM 0 HA CYS A 14 2.265 -3.806 -1.333 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.082 -3.484 -3.393 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.304 -4.070 -1.787 1.00 0.00 H new ATOM 193 N TYR A 15 1.643 -6.177 -1.048 1.00 0.00 N ATOM 194 CA TYR A 15 1.373 -7.586 -0.836 1.00 0.00 C ATOM 195 C TYR A 15 -0.096 -7.861 -1.107 1.00 0.00 C ATOM 196 O TYR A 15 -0.459 -8.902 -1.657 1.00 0.00 O ATOM 197 CB TYR A 15 1.674 -7.977 0.613 1.00 0.00 C ATOM 198 CG TYR A 15 3.107 -7.809 1.045 1.00 0.00 C ATOM 199 CD1 TYR A 15 4.031 -8.798 0.797 1.00 0.00 C ATOM 200 CD2 TYR A 15 3.527 -6.677 1.730 1.00 0.00 C ATOM 201 CE1 TYR A 15 5.330 -8.682 1.211 1.00 0.00 C ATOM 202 CE2 TYR A 15 4.834 -6.545 2.144 1.00 0.00 C ATOM 203 CZ TYR A 15 5.731 -7.554 1.882 1.00 0.00 C ATOM 204 OH TYR A 15 7.027 -7.449 2.320 1.00 0.00 O ATOM 0 H TYR A 15 1.856 -5.663 -0.193 1.00 0.00 H new ATOM 0 HA TYR A 15 2.005 -8.165 -1.509 1.00 0.00 H new ATOM 0 HB2 TYR A 15 1.042 -7.380 1.271 1.00 0.00 H new ATOM 0 HB3 TYR A 15 1.389 -9.019 0.757 1.00 0.00 H new ATOM 0 HD1 TYR A 15 3.724 -9.686 0.264 1.00 0.00 H new ATOM 0 HD2 TYR A 15 2.819 -5.889 1.941 1.00 0.00 H new ATOM 0 HE1 TYR A 15 6.036 -9.474 1.011 1.00 0.00 H new ATOM 0 HE2 TYR A 15 5.152 -5.657 2.670 1.00 0.00 H new ATOM 0 HH TYR A 15 7.150 -6.590 2.775 1.00 0.00 H new ATOM 214 N THR A 16 -0.923 -6.915 -0.719 1.00 0.00 N ATOM 215 CA THR A 16 -2.344 -7.019 -0.858 1.00 0.00 C ATOM 216 C THR A 16 -2.768 -6.629 -2.293 1.00 0.00 C ATOM 217 O THR A 16 -2.465 -5.513 -2.759 1.00 0.00 O ATOM 218 CB THR A 16 -3.010 -6.082 0.168 1.00 0.00 C ATOM 219 OG1 THR A 16 -2.377 -6.295 1.450 1.00 0.00 O ATOM 220 CG2 THR A 16 -4.496 -6.383 0.292 1.00 0.00 C ATOM 0 H THR A 16 -0.614 -6.042 -0.292 1.00 0.00 H new ATOM 0 HA THR A 16 -2.659 -8.046 -0.676 1.00 0.00 H new ATOM 0 HB THR A 16 -2.894 -5.049 -0.160 1.00 0.00 H new ATOM 0 HG1 THR A 16 -2.785 -5.706 2.118 1.00 0.00 H new ATOM 0 HG21 THR A 16 -4.944 -5.709 1.022 1.00 0.00 H new ATOM 0 HG22 THR A 16 -4.978 -6.242 -0.676 1.00 0.00 H new ATOM 0 HG23 THR A 16 -4.632 -7.414 0.619 1.00 0.00 H new ATOM 228 N PRO A 17 -3.407 -7.555 -3.028 1.00 0.00 N ATOM 229 CA PRO A 17 -3.893 -7.303 -4.389 1.00 0.00 C ATOM 230 C PRO A 17 -5.035 -6.296 -4.417 1.00 0.00 C ATOM 231 O PRO A 17 -5.961 -6.362 -3.602 1.00 0.00 O ATOM 232 CB PRO A 17 -4.415 -8.668 -4.850 1.00 0.00 C ATOM 233 CG PRO A 17 -3.818 -9.653 -3.913 1.00 0.00 C ATOM 234 CD PRO A 17 -3.686 -8.941 -2.609 1.00 0.00 C ATOM 0 HA PRO A 17 -3.107 -6.887 -5.019 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.504 -8.704 -4.817 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -4.120 -8.875 -5.879 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -4.452 -10.534 -3.815 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -2.848 -9.996 -4.272 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -4.598 -9.010 -2.015 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -2.879 -9.352 -2.002 1.00 0.00 H new ATOM 242 N GLY A 18 -4.955 -5.353 -5.326 1.00 0.00 N ATOM 243 CA GLY A 18 -6.012 -4.383 -5.486 1.00 0.00 C ATOM 244 C GLY A 18 -5.873 -3.206 -4.557 1.00 0.00 C ATOM 245 O GLY A 18 -6.695 -2.297 -4.570 1.00 0.00 O ATOM 0 H GLY A 18 -4.169 -5.237 -5.966 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -6.019 -4.027 -6.516 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -6.972 -4.867 -5.310 1.00 0.00 H new ATOM 249 N CYS A 19 -4.850 -3.226 -3.756 1.00 0.00 N ATOM 250 CA CYS A 19 -4.579 -2.158 -2.848 1.00 0.00 C ATOM 251 C CYS A 19 -3.634 -1.198 -3.573 1.00 0.00 C ATOM 252 O CYS A 19 -2.752 -1.647 -4.330 1.00 0.00 O ATOM 253 CB CYS A 19 -3.947 -2.740 -1.576 1.00 0.00 C ATOM 254 SG CYS A 19 -3.913 -1.629 -0.138 1.00 0.00 S ATOM 0 H CYS A 19 -4.176 -3.991 -3.716 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.479 -1.622 -2.547 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -4.491 -3.644 -1.302 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.925 -3.041 -1.805 1.00 0.00 H new ATOM 259 N SER A 20 -3.837 0.087 -3.414 1.00 0.00 N ATOM 260 CA SER A 20 -3.053 1.068 -4.118 1.00 0.00 C ATOM 261 C SER A 20 -1.724 1.319 -3.427 1.00 0.00 C ATOM 262 O SER A 20 -1.663 1.695 -2.251 1.00 0.00 O ATOM 263 CB SER A 20 -3.845 2.363 -4.295 1.00 0.00 C ATOM 264 OG SER A 20 -5.060 2.106 -4.994 1.00 0.00 O ATOM 0 H SER A 20 -4.547 0.479 -2.796 1.00 0.00 H new ATOM 0 HA SER A 20 -2.828 0.672 -5.108 1.00 0.00 H new ATOM 0 HB2 SER A 20 -4.063 2.800 -3.321 1.00 0.00 H new ATOM 0 HB3 SER A 20 -3.248 3.091 -4.845 1.00 0.00 H new ATOM 0 HG SER A 20 -5.560 2.942 -5.100 1.00 0.00 H new ATOM 270 N CYS A 21 -0.675 1.100 -4.151 1.00 0.00 N ATOM 271 CA CYS A 21 0.636 1.270 -3.623 1.00 0.00 C ATOM 272 C CYS A 21 1.100 2.688 -3.859 1.00 0.00 C ATOM 273 O CYS A 21 1.350 3.095 -4.997 1.00 0.00 O ATOM 274 CB CYS A 21 1.601 0.267 -4.257 1.00 0.00 C ATOM 275 SG CYS A 21 3.329 0.383 -3.673 1.00 0.00 S ATOM 0 H CYS A 21 -0.704 0.798 -5.125 1.00 0.00 H new ATOM 0 HA CYS A 21 0.616 1.084 -2.549 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.234 -0.741 -4.062 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.588 0.407 -5.338 1.00 0.00 H new ATOM 280 N ARG A 22 1.146 3.452 -2.806 1.00 0.00 N ATOM 281 CA ARG A 22 1.646 4.791 -2.854 1.00 0.00 C ATOM 282 C ARG A 22 2.707 4.889 -1.796 1.00 0.00 C ATOM 283 O ARG A 22 2.416 5.144 -0.626 1.00 0.00 O ATOM 284 CB ARG A 22 0.524 5.821 -2.631 1.00 0.00 C ATOM 285 CG ARG A 22 0.967 7.281 -2.725 1.00 0.00 C ATOM 286 CD ARG A 22 1.542 7.620 -4.098 1.00 0.00 C ATOM 287 NE ARG A 22 0.569 7.401 -5.179 1.00 0.00 N ATOM 288 CZ ARG A 22 0.823 7.536 -6.493 1.00 0.00 C ATOM 289 NH1 ARG A 22 2.027 7.912 -6.922 1.00 0.00 N ATOM 290 NH2 ARG A 22 -0.139 7.300 -7.376 1.00 0.00 N ATOM 0 H ARG A 22 0.833 3.157 -1.881 1.00 0.00 H new ATOM 0 HA ARG A 22 2.060 5.016 -3.837 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -0.262 5.646 -3.366 1.00 0.00 H new ATOM 0 HB3 ARG A 22 0.085 5.652 -1.648 1.00 0.00 H new ATOM 0 HG2 ARG A 22 0.117 7.931 -2.518 1.00 0.00 H new ATOM 0 HG3 ARG A 22 1.716 7.482 -1.959 1.00 0.00 H new ATOM 0 HD2 ARG A 22 1.865 8.661 -4.108 1.00 0.00 H new ATOM 0 HD3 ARG A 22 2.427 7.010 -4.280 1.00 0.00 H new ATOM 0 HE ARG A 22 -0.375 7.124 -4.910 1.00 0.00 H new ATOM 0 HH11 ARG A 22 2.771 8.102 -6.251 1.00 0.00 H new ATOM 0 HH12 ARG A 22 2.205 8.010 -7.922 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -1.066 7.018 -7.057 1.00 0.00 H new ATOM 0 HH22 ARG A 22 0.048 7.401 -8.374 1.00 0.00 H new ATOM 304 N ARG A 23 3.925 4.607 -2.203 1.00 0.00 N ATOM 305 CA ARG A 23 5.045 4.499 -1.296 1.00 0.00 C ATOM 306 C ARG A 23 5.184 5.687 -0.348 1.00 0.00 C ATOM 307 O ARG A 23 4.982 6.844 -0.735 1.00 0.00 O ATOM 308 CB ARG A 23 6.353 4.168 -2.025 1.00 0.00 C ATOM 309 CG ARG A 23 6.777 5.153 -3.092 1.00 0.00 C ATOM 310 CD ARG A 23 8.036 4.664 -3.770 1.00 0.00 C ATOM 311 NE ARG A 23 8.452 5.523 -4.871 1.00 0.00 N ATOM 312 CZ ARG A 23 9.656 5.486 -5.445 1.00 0.00 C ATOM 313 NH1 ARG A 23 10.582 4.619 -5.023 1.00 0.00 N ATOM 314 NH2 ARG A 23 9.923 6.302 -6.453 1.00 0.00 N ATOM 0 H ARG A 23 4.167 4.445 -3.180 1.00 0.00 H new ATOM 0 HA ARG A 23 4.819 3.648 -0.653 1.00 0.00 H new ATOM 0 HB2 ARG A 23 7.151 4.095 -1.286 1.00 0.00 H new ATOM 0 HB3 ARG A 23 6.253 3.184 -2.484 1.00 0.00 H new ATOM 0 HG2 ARG A 23 5.981 5.272 -3.827 1.00 0.00 H new ATOM 0 HG3 ARG A 23 6.950 6.133 -2.647 1.00 0.00 H new ATOM 0 HD2 ARG A 23 8.840 4.606 -3.036 1.00 0.00 H new ATOM 0 HD3 ARG A 23 7.873 3.653 -4.145 1.00 0.00 H new ATOM 0 HE ARG A 23 7.776 6.199 -5.227 1.00 0.00 H new ATOM 0 HH11 ARG A 23 10.370 3.980 -4.257 1.00 0.00 H new ATOM 0 HH12 ARG A 23 11.500 4.597 -5.467 1.00 0.00 H new ATOM 0 HH21 ARG A 23 9.211 6.952 -6.785 1.00 0.00 H new ATOM 0 HH22 ARG A 23 10.841 6.280 -6.897 1.00 0.00 H new ATOM 328 N PRO A 24 5.508 5.404 0.916 1.00 0.00 N ATOM 329 CA PRO A 24 5.779 4.051 1.395 1.00 0.00 C ATOM 330 C PRO A 24 4.568 3.319 2.023 1.00 0.00 C ATOM 331 O PRO A 24 4.753 2.318 2.698 1.00 0.00 O ATOM 332 CB PRO A 24 6.831 4.311 2.465 1.00 0.00 C ATOM 333 CG PRO A 24 6.471 5.647 3.040 1.00 0.00 C ATOM 334 CD PRO A 24 5.663 6.385 1.990 1.00 0.00 C ATOM 0 HA PRO A 24 6.070 3.395 0.575 1.00 0.00 H new ATOM 0 HB2 PRO A 24 6.817 3.535 3.230 1.00 0.00 H new ATOM 0 HB3 PRO A 24 7.834 4.321 2.039 1.00 0.00 H new ATOM 0 HG2 PRO A 24 5.893 5.528 3.957 1.00 0.00 H new ATOM 0 HG3 PRO A 24 7.368 6.208 3.300 1.00 0.00 H new ATOM 0 HD2 PRO A 24 4.698 6.706 2.381 1.00 0.00 H new ATOM 0 HD3 PRO A 24 6.180 7.280 1.643 1.00 0.00 H new ATOM 342 N VAL A 25 3.348 3.757 1.769 1.00 0.00 N ATOM 343 CA VAL A 25 2.197 3.123 2.420 1.00 0.00 C ATOM 344 C VAL A 25 1.249 2.472 1.397 1.00 0.00 C ATOM 345 O VAL A 25 1.044 2.978 0.301 1.00 0.00 O ATOM 346 CB VAL A 25 1.419 4.120 3.343 1.00 0.00 C ATOM 347 CG1 VAL A 25 0.240 3.445 4.043 1.00 0.00 C ATOM 348 CG2 VAL A 25 2.352 4.730 4.381 1.00 0.00 C ATOM 0 H VAL A 25 3.123 4.526 1.137 1.00 0.00 H new ATOM 0 HA VAL A 25 2.598 2.333 3.055 1.00 0.00 H new ATOM 0 HB VAL A 25 1.025 4.909 2.703 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -0.273 4.171 4.674 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -0.454 3.059 3.296 1.00 0.00 H new ATOM 0 HG13 VAL A 25 0.605 2.623 4.659 1.00 0.00 H new ATOM 0 HG21 VAL A 25 1.792 5.420 5.013 1.00 0.00 H new ATOM 0 HG22 VAL A 25 2.778 3.938 4.997 1.00 0.00 H new ATOM 0 HG23 VAL A 25 3.154 5.269 3.877 1.00 0.00 H new ATOM 358 N CYS A 26 0.721 1.343 1.753 1.00 0.00 N ATOM 359 CA CYS A 26 -0.200 0.631 0.914 1.00 0.00 C ATOM 360 C CYS A 26 -1.643 1.040 1.305 1.00 0.00 C ATOM 361 O CYS A 26 -2.123 0.723 2.423 1.00 0.00 O ATOM 362 CB CYS A 26 0.048 -0.860 1.113 1.00 0.00 C ATOM 363 SG CYS A 26 -0.762 -1.965 -0.061 1.00 0.00 S ATOM 0 H CYS A 26 0.917 0.883 2.642 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.062 0.869 -0.141 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.122 -1.038 1.066 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -0.276 -1.130 2.118 1.00 0.00 H new ATOM 368 N TYR A 27 -2.308 1.760 0.407 1.00 0.00 N ATOM 369 CA TYR A 27 -3.627 2.333 0.652 1.00 0.00 C ATOM 370 C TYR A 27 -4.695 1.642 -0.177 1.00 0.00 C ATOM 371 O TYR A 27 -4.667 1.694 -1.385 1.00 0.00 O ATOM 372 CB TYR A 27 -3.654 3.818 0.255 1.00 0.00 C ATOM 373 CG TYR A 27 -2.756 4.750 1.029 1.00 0.00 C ATOM 374 CD1 TYR A 27 -3.207 5.378 2.174 1.00 0.00 C ATOM 375 CD2 TYR A 27 -1.475 5.032 0.592 1.00 0.00 C ATOM 376 CE1 TYR A 27 -2.413 6.256 2.869 1.00 0.00 C ATOM 377 CE2 TYR A 27 -0.665 5.907 1.280 1.00 0.00 C ATOM 378 CZ TYR A 27 -1.138 6.518 2.420 1.00 0.00 C ATOM 379 OH TYR A 27 -0.334 7.393 3.105 1.00 0.00 O ATOM 0 H TYR A 27 -1.942 1.964 -0.523 1.00 0.00 H new ATOM 0 HA TYR A 27 -3.827 2.204 1.716 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -3.390 3.891 -0.800 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -4.679 4.176 0.353 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -4.206 5.174 2.530 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -1.103 4.558 -0.304 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -2.785 6.738 3.761 1.00 0.00 H new ATOM 0 HE2 TYR A 27 0.335 6.113 0.928 1.00 0.00 H new ATOM 0 HH TYR A 27 0.533 7.463 2.654 1.00 0.00 H new ATOM 389 N LYS A 28 -5.660 1.052 0.454 1.00 0.00 N ATOM 390 CA LYS A 28 -6.739 0.452 -0.271 1.00 0.00 C ATOM 391 C LYS A 28 -7.809 1.499 -0.438 1.00 0.00 C ATOM 392 O LYS A 28 -8.377 1.989 0.557 1.00 0.00 O ATOM 393 CB LYS A 28 -7.302 -0.777 0.435 1.00 0.00 C ATOM 394 CG LYS A 28 -8.341 -1.503 -0.395 1.00 0.00 C ATOM 395 CD LYS A 28 -8.956 -2.669 0.344 1.00 0.00 C ATOM 396 CE LYS A 28 -9.946 -3.407 -0.545 1.00 0.00 C ATOM 397 NZ LYS A 28 -11.038 -2.528 -1.023 1.00 0.00 N ATOM 0 H LYS A 28 -5.725 0.972 1.469 1.00 0.00 H new ATOM 0 HA LYS A 28 -6.372 0.105 -1.237 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -6.487 -1.462 0.669 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -7.747 -0.475 1.383 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -9.126 -0.804 -0.682 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -7.881 -1.862 -1.316 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -8.173 -3.353 0.670 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -9.461 -2.312 1.241 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -9.419 -3.826 -1.402 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -10.372 -4.244 0.007 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -11.608 -3.036 -1.729 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -11.642 -2.257 -0.221 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -10.632 -1.674 -1.455 1.00 0.00 H new ATOM 411 N ASN A 29 -8.008 1.907 -1.675 1.00 0.00 N ATOM 412 CA ASN A 29 -8.990 2.929 -2.068 1.00 0.00 C ATOM 413 C ASN A 29 -8.570 4.291 -1.534 1.00 0.00 C ATOM 414 O ASN A 29 -9.373 5.224 -1.436 1.00 0.00 O ATOM 415 CB ASN A 29 -10.429 2.573 -1.607 1.00 0.00 C ATOM 416 CG ASN A 29 -10.954 1.261 -2.178 1.00 0.00 C ATOM 417 OD1 ASN A 29 -10.785 0.195 -1.581 1.00 0.00 O ATOM 418 ND2 ASN A 29 -11.592 1.323 -3.317 1.00 0.00 N ATOM 0 H ASN A 29 -7.482 1.534 -2.466 1.00 0.00 H new ATOM 0 HA ASN A 29 -9.010 2.964 -3.157 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -10.448 2.518 -0.519 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -11.103 3.379 -1.897 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -11.968 0.473 -3.738 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -11.714 2.221 -3.785 1.00 0.00 H new TER 425 ASN A 29