USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=8 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 Single : A 1 GLY N :NH3+ -112:sc= -0.247 (180deg=-1.68) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ -163:sc= -0.0172 (180deg=-0.208) USER MOD Single : A 15 TYR OH : rot 180:sc= -0.138 USER MOD Single : A 16 THR OG1 : rot 93:sc= 1 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0306) USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=-0.012) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.675 4.530 -0.483 1.00 0.00 N ATOM 2 CA GLY A 1 -8.243 5.853 -0.172 1.00 0.00 C ATOM 3 C GLY A 1 -7.414 5.877 1.085 1.00 0.00 C ATOM 4 O GLY A 1 -6.409 6.578 1.165 1.00 0.00 O ATOM 0 H2 GLY A 1 -8.202 4.205 -1.350 1.00 0.00 H new ATOM 0 H3 GLY A 1 -8.434 3.892 0.303 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.660 6.252 -1.002 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -9.110 6.502 -0.051 1.00 0.00 H new ATOM 8 N LEU A 2 -7.819 5.104 2.060 1.00 0.00 N ATOM 9 CA LEU A 2 -7.133 5.062 3.339 1.00 0.00 C ATOM 10 C LEU A 2 -6.108 3.915 3.366 1.00 0.00 C ATOM 11 O LEU A 2 -6.233 2.953 2.599 1.00 0.00 O ATOM 12 CB LEU A 2 -8.167 4.906 4.471 1.00 0.00 C ATOM 13 CG LEU A 2 -9.183 6.047 4.625 1.00 0.00 C ATOM 14 CD1 LEU A 2 -10.180 5.724 5.725 1.00 0.00 C ATOM 15 CD2 LEU A 2 -8.478 7.367 4.922 1.00 0.00 C ATOM 0 H LEU A 2 -8.629 4.487 1.997 1.00 0.00 H new ATOM 0 HA LEU A 2 -6.589 5.995 3.486 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -8.716 3.979 4.308 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -7.630 4.797 5.413 1.00 0.00 H new ATOM 0 HG LEU A 2 -9.721 6.151 3.683 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -10.893 6.543 5.822 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -10.713 4.806 5.475 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -9.650 5.591 6.668 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -9.219 8.160 5.027 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -7.910 7.276 5.848 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -7.800 7.610 4.104 1.00 0.00 H new ATOM 27 N PRO A 3 -5.072 3.989 4.246 1.00 0.00 N ATOM 28 CA PRO A 3 -4.018 2.939 4.373 1.00 0.00 C ATOM 29 C PRO A 3 -4.548 1.652 5.046 1.00 0.00 C ATOM 30 O PRO A 3 -3.892 1.068 5.906 1.00 0.00 O ATOM 31 CB PRO A 3 -2.976 3.618 5.276 1.00 0.00 C ATOM 32 CG PRO A 3 -3.757 4.576 6.092 1.00 0.00 C ATOM 33 CD PRO A 3 -4.818 5.115 5.184 1.00 0.00 C ATOM 0 HA PRO A 3 -3.635 2.616 3.405 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -2.461 2.891 5.903 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -2.213 4.128 4.687 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -4.197 4.083 6.959 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -3.121 5.377 6.470 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -5.717 5.390 5.735 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -4.481 6.008 4.658 1.00 0.00 H new ATOM 41 N ILE A 4 -5.682 1.184 4.561 1.00 0.00 N ATOM 42 CA ILE A 4 -6.429 0.043 5.097 1.00 0.00 C ATOM 43 C ILE A 4 -5.609 -1.258 5.093 1.00 0.00 C ATOM 44 O ILE A 4 -5.714 -2.071 6.020 1.00 0.00 O ATOM 45 CB ILE A 4 -7.752 -0.150 4.290 1.00 0.00 C ATOM 46 CG1 ILE A 4 -8.622 1.119 4.359 1.00 0.00 C ATOM 47 CG2 ILE A 4 -8.545 -1.370 4.757 1.00 0.00 C ATOM 48 CD1 ILE A 4 -9.017 1.540 5.768 1.00 0.00 C ATOM 0 H ILE A 4 -6.134 1.601 3.747 1.00 0.00 H new ATOM 0 HA ILE A 4 -6.659 0.268 6.138 1.00 0.00 H new ATOM 0 HB ILE A 4 -7.469 -0.328 3.253 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -8.083 1.940 3.886 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -9.528 0.955 3.775 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -9.456 -1.460 4.165 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -7.940 -2.268 4.631 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -8.806 -1.253 5.809 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -9.628 2.442 5.721 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -9.587 0.740 6.240 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -8.119 1.740 6.353 1.00 0.00 H new ATOM 60 N CYS A 5 -4.787 -1.441 4.082 1.00 0.00 N ATOM 61 CA CYS A 5 -3.984 -2.650 3.982 1.00 0.00 C ATOM 62 C CYS A 5 -2.913 -2.669 5.068 1.00 0.00 C ATOM 63 O CYS A 5 -2.600 -3.716 5.624 1.00 0.00 O ATOM 64 CB CYS A 5 -3.363 -2.758 2.600 1.00 0.00 C ATOM 65 SG CYS A 5 -4.589 -2.672 1.263 1.00 0.00 S ATOM 0 H CYS A 5 -4.655 -0.776 3.320 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.631 -3.515 4.131 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.636 -1.956 2.471 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.817 -3.699 2.525 1.00 0.00 H new ATOM 70 N GLY A 6 -2.362 -1.498 5.367 1.00 0.00 N ATOM 71 CA GLY A 6 -1.386 -1.373 6.436 1.00 0.00 C ATOM 72 C GLY A 6 0.023 -1.692 6.004 1.00 0.00 C ATOM 73 O GLY A 6 0.974 -1.392 6.713 1.00 0.00 O ATOM 0 H GLY A 6 -2.576 -0.625 4.884 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -1.416 -0.356 6.828 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -1.666 -2.038 7.253 1.00 0.00 H new ATOM 77 N GLU A 7 0.164 -2.282 4.837 1.00 0.00 N ATOM 78 CA GLU A 7 1.461 -2.675 4.345 1.00 0.00 C ATOM 79 C GLU A 7 2.245 -1.474 3.881 1.00 0.00 C ATOM 80 O GLU A 7 1.675 -0.409 3.587 1.00 0.00 O ATOM 81 CB GLU A 7 1.354 -3.679 3.208 1.00 0.00 C ATOM 82 CG GLU A 7 0.564 -4.909 3.550 1.00 0.00 C ATOM 83 CD GLU A 7 0.626 -5.946 2.468 1.00 0.00 C ATOM 84 OE1 GLU A 7 0.162 -5.690 1.347 1.00 0.00 O ATOM 85 OE2 GLU A 7 1.095 -7.061 2.745 1.00 0.00 O ATOM 0 H GLU A 7 -0.610 -2.500 4.210 1.00 0.00 H new ATOM 0 HA GLU A 7 1.984 -3.150 5.175 1.00 0.00 H new ATOM 0 HB2 GLU A 7 0.893 -3.191 2.349 1.00 0.00 H new ATOM 0 HB3 GLU A 7 2.358 -3.977 2.905 1.00 0.00 H new ATOM 0 HG2 GLU A 7 0.943 -5.334 4.479 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -0.476 -4.633 3.726 1.00 0.00 H new ATOM 92 N THR A 8 3.522 -1.639 3.817 1.00 0.00 N ATOM 93 CA THR A 8 4.386 -0.606 3.382 1.00 0.00 C ATOM 94 C THR A 8 5.134 -1.031 2.139 1.00 0.00 C ATOM 95 O THR A 8 5.658 -2.145 2.069 1.00 0.00 O ATOM 96 CB THR A 8 5.372 -0.153 4.499 1.00 0.00 C ATOM 97 OG1 THR A 8 5.977 -1.291 5.153 1.00 0.00 O ATOM 98 CG2 THR A 8 4.671 0.714 5.527 1.00 0.00 C ATOM 0 H THR A 8 3.997 -2.506 4.069 1.00 0.00 H new ATOM 0 HA THR A 8 3.766 0.257 3.139 1.00 0.00 H new ATOM 0 HB THR A 8 6.156 0.434 4.020 1.00 0.00 H new ATOM 0 HG1 THR A 8 6.593 -0.979 5.849 1.00 0.00 H new ATOM 0 HG21 THR A 8 5.383 1.016 6.295 1.00 0.00 H new ATOM 0 HG22 THR A 8 4.266 1.601 5.040 1.00 0.00 H new ATOM 0 HG23 THR A 8 3.860 0.150 5.986 1.00 0.00 H new ATOM 106 N CYS A 9 5.151 -0.171 1.155 1.00 0.00 N ATOM 107 CA CYS A 9 5.875 -0.416 -0.060 1.00 0.00 C ATOM 108 C CYS A 9 7.313 0.009 0.144 1.00 0.00 C ATOM 109 O CYS A 9 7.716 1.100 -0.271 1.00 0.00 O ATOM 110 CB CYS A 9 5.297 0.355 -1.245 1.00 0.00 C ATOM 111 SG CYS A 9 3.570 0.000 -1.688 1.00 0.00 S ATOM 0 H CYS A 9 4.660 0.723 1.176 1.00 0.00 H new ATOM 0 HA CYS A 9 5.800 -1.479 -0.288 1.00 0.00 H new ATOM 0 HB2 CYS A 9 5.381 1.420 -1.031 1.00 0.00 H new ATOM 0 HB3 CYS A 9 5.920 0.155 -2.117 1.00 0.00 H new ATOM 116 N LEU A 10 8.045 -0.797 0.860 1.00 0.00 N ATOM 117 CA LEU A 10 9.435 -0.522 1.141 1.00 0.00 C ATOM 118 C LEU A 10 10.276 -0.922 -0.054 1.00 0.00 C ATOM 119 O LEU A 10 11.222 -0.230 -0.435 1.00 0.00 O ATOM 120 CB LEU A 10 9.875 -1.298 2.375 1.00 0.00 C ATOM 121 CG LEU A 10 9.052 -1.058 3.637 1.00 0.00 C ATOM 122 CD1 LEU A 10 9.512 -1.982 4.748 1.00 0.00 C ATOM 123 CD2 LEU A 10 9.147 0.401 4.072 1.00 0.00 C ATOM 0 H LEU A 10 7.699 -1.665 1.268 1.00 0.00 H new ATOM 0 HA LEU A 10 9.566 0.543 1.332 1.00 0.00 H new ATOM 0 HB2 LEU A 10 9.846 -2.362 2.142 1.00 0.00 H new ATOM 0 HB3 LEU A 10 10.914 -1.047 2.588 1.00 0.00 H new ATOM 0 HG LEU A 10 8.007 -1.277 3.417 1.00 0.00 H new ATOM 0 HD11 LEU A 10 8.916 -1.800 5.643 1.00 0.00 H new ATOM 0 HD12 LEU A 10 9.388 -3.018 4.434 1.00 0.00 H new ATOM 0 HD13 LEU A 10 10.563 -1.793 4.967 1.00 0.00 H new ATOM 0 HD21 LEU A 10 8.553 0.551 4.974 1.00 0.00 H new ATOM 0 HD22 LEU A 10 10.188 0.653 4.277 1.00 0.00 H new ATOM 0 HD23 LEU A 10 8.768 1.043 3.277 1.00 0.00 H new ATOM 135 N LEU A 11 9.927 -2.046 -0.640 1.00 0.00 N ATOM 136 CA LEU A 11 10.596 -2.517 -1.827 1.00 0.00 C ATOM 137 C LEU A 11 9.953 -1.880 -3.047 1.00 0.00 C ATOM 138 O LEU A 11 10.603 -1.669 -4.065 1.00 0.00 O ATOM 139 CB LEU A 11 10.556 -4.047 -1.914 1.00 0.00 C ATOM 140 CG LEU A 11 11.257 -4.807 -0.778 1.00 0.00 C ATOM 141 CD1 LEU A 11 11.090 -6.307 -0.957 1.00 0.00 C ATOM 142 CD2 LEU A 11 12.735 -4.448 -0.725 1.00 0.00 C ATOM 0 H LEU A 11 9.177 -2.653 -0.309 1.00 0.00 H new ATOM 0 HA LEU A 11 11.646 -2.227 -1.785 1.00 0.00 H new ATOM 0 HB2 LEU A 11 9.513 -4.362 -1.945 1.00 0.00 H new ATOM 0 HB3 LEU A 11 11.008 -4.349 -2.859 1.00 0.00 H new ATOM 0 HG LEU A 11 10.793 -4.514 0.164 1.00 0.00 H new ATOM 0 HD11 LEU A 11 11.593 -6.829 -0.143 1.00 0.00 H new ATOM 0 HD12 LEU A 11 10.029 -6.559 -0.949 1.00 0.00 H new ATOM 0 HD13 LEU A 11 11.527 -6.611 -1.908 1.00 0.00 H new ATOM 0 HD21 LEU A 11 13.214 -4.997 0.086 1.00 0.00 H new ATOM 0 HD22 LEU A 11 13.208 -4.713 -1.671 1.00 0.00 H new ATOM 0 HD23 LEU A 11 12.843 -3.377 -0.552 1.00 0.00 H new ATOM 154 N GLY A 12 8.673 -1.568 -2.931 1.00 0.00 N ATOM 155 CA GLY A 12 7.993 -0.863 -3.990 1.00 0.00 C ATOM 156 C GLY A 12 6.732 -1.544 -4.463 1.00 0.00 C ATOM 157 O GLY A 12 5.988 -0.992 -5.291 1.00 0.00 O ATOM 0 H GLY A 12 8.094 -1.791 -2.121 1.00 0.00 H new ATOM 0 HA2 GLY A 12 7.745 0.141 -3.645 1.00 0.00 H new ATOM 0 HA3 GLY A 12 8.673 -0.751 -4.834 1.00 0.00 H new ATOM 161 N LYS A 13 6.462 -2.704 -3.939 1.00 0.00 N ATOM 162 CA LYS A 13 5.313 -3.460 -4.364 1.00 0.00 C ATOM 163 C LYS A 13 4.418 -3.756 -3.179 1.00 0.00 C ATOM 164 O LYS A 13 4.908 -4.101 -2.105 1.00 0.00 O ATOM 165 CB LYS A 13 5.782 -4.760 -5.033 1.00 0.00 C ATOM 166 CG LYS A 13 4.688 -5.617 -5.650 1.00 0.00 C ATOM 167 CD LYS A 13 3.905 -4.844 -6.695 1.00 0.00 C ATOM 168 CE LYS A 13 2.962 -5.745 -7.459 1.00 0.00 C ATOM 169 NZ LYS A 13 3.701 -6.665 -8.347 1.00 0.00 N ATOM 0 H LYS A 13 7.022 -3.151 -3.214 1.00 0.00 H new ATOM 0 HA LYS A 13 4.737 -2.879 -5.085 1.00 0.00 H new ATOM 0 HB2 LYS A 13 6.502 -4.507 -5.811 1.00 0.00 H new ATOM 0 HB3 LYS A 13 6.311 -5.358 -4.291 1.00 0.00 H new ATOM 0 HG2 LYS A 13 5.131 -6.503 -6.106 1.00 0.00 H new ATOM 0 HG3 LYS A 13 4.012 -5.965 -4.869 1.00 0.00 H new ATOM 0 HD2 LYS A 13 3.338 -4.048 -6.212 1.00 0.00 H new ATOM 0 HD3 LYS A 13 4.596 -4.366 -7.389 1.00 0.00 H new ATOM 0 HE2 LYS A 13 2.357 -6.320 -6.758 1.00 0.00 H new ATOM 0 HE3 LYS A 13 2.275 -5.139 -8.050 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 3.051 -7.060 -9.056 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 4.463 -6.146 -8.828 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 4.110 -7.438 -7.784 1.00 0.00 H new ATOM 183 N CYS A 14 3.136 -3.591 -3.358 1.00 0.00 N ATOM 184 CA CYS A 14 2.195 -3.907 -2.325 1.00 0.00 C ATOM 185 C CYS A 14 1.785 -5.347 -2.520 1.00 0.00 C ATOM 186 O CYS A 14 1.575 -5.795 -3.666 1.00 0.00 O ATOM 187 CB CYS A 14 0.981 -2.999 -2.400 1.00 0.00 C ATOM 188 SG CYS A 14 -0.081 -3.072 -0.937 1.00 0.00 S ATOM 0 H CYS A 14 2.719 -3.236 -4.218 1.00 0.00 H new ATOM 0 HA CYS A 14 2.647 -3.760 -1.344 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.316 -1.972 -2.543 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.393 -3.267 -3.278 1.00 0.00 H new ATOM 193 N TYR A 15 1.657 -6.071 -1.446 1.00 0.00 N ATOM 194 CA TYR A 15 1.422 -7.485 -1.529 1.00 0.00 C ATOM 195 C TYR A 15 -0.063 -7.795 -1.517 1.00 0.00 C ATOM 196 O TYR A 15 -0.489 -8.874 -1.954 1.00 0.00 O ATOM 197 CB TYR A 15 2.188 -8.205 -0.413 1.00 0.00 C ATOM 198 CG TYR A 15 3.653 -7.809 -0.409 1.00 0.00 C ATOM 199 CD1 TYR A 15 4.529 -8.296 -1.369 1.00 0.00 C ATOM 200 CD2 TYR A 15 4.147 -6.907 0.530 1.00 0.00 C ATOM 201 CE1 TYR A 15 5.849 -7.896 -1.399 1.00 0.00 C ATOM 202 CE2 TYR A 15 5.467 -6.510 0.512 1.00 0.00 C ATOM 203 CZ TYR A 15 6.313 -7.005 -0.458 1.00 0.00 C ATOM 204 OH TYR A 15 7.623 -6.594 -0.500 1.00 0.00 O ATOM 0 H TYR A 15 1.712 -5.703 -0.496 1.00 0.00 H new ATOM 0 HA TYR A 15 1.800 -7.858 -2.481 1.00 0.00 H new ATOM 0 HB2 TYR A 15 1.741 -7.965 0.552 1.00 0.00 H new ATOM 0 HB3 TYR A 15 2.100 -9.283 -0.545 1.00 0.00 H new ATOM 0 HD1 TYR A 15 4.171 -9.000 -2.105 1.00 0.00 H new ATOM 0 HD2 TYR A 15 3.484 -6.512 1.286 1.00 0.00 H new ATOM 0 HE1 TYR A 15 6.515 -8.280 -2.157 1.00 0.00 H new ATOM 0 HE2 TYR A 15 5.836 -5.816 1.253 1.00 0.00 H new ATOM 0 HH TYR A 15 7.792 -5.964 0.232 1.00 0.00 H new ATOM 214 N THR A 16 -0.845 -6.853 -1.046 1.00 0.00 N ATOM 215 CA THR A 16 -2.278 -6.981 -1.038 1.00 0.00 C ATOM 216 C THR A 16 -2.851 -6.626 -2.424 1.00 0.00 C ATOM 217 O THR A 16 -2.598 -5.528 -2.941 1.00 0.00 O ATOM 218 CB THR A 16 -2.896 -6.052 0.030 1.00 0.00 C ATOM 219 OG1 THR A 16 -2.331 -6.372 1.311 1.00 0.00 O ATOM 220 CG2 THR A 16 -4.417 -6.209 0.089 1.00 0.00 C ATOM 0 H THR A 16 -0.502 -5.975 -0.657 1.00 0.00 H new ATOM 0 HA THR A 16 -2.529 -8.014 -0.799 1.00 0.00 H new ATOM 0 HB THR A 16 -2.673 -5.019 -0.236 1.00 0.00 H new ATOM 0 HG1 THR A 16 -1.550 -5.803 1.476 1.00 0.00 H new ATOM 0 HG21 THR A 16 -4.822 -5.542 0.850 1.00 0.00 H new ATOM 0 HG22 THR A 16 -4.847 -5.957 -0.881 1.00 0.00 H new ATOM 0 HG23 THR A 16 -4.667 -7.240 0.340 1.00 0.00 H new ATOM 228 N PRO A 17 -3.562 -7.560 -3.070 1.00 0.00 N ATOM 229 CA PRO A 17 -4.221 -7.303 -4.349 1.00 0.00 C ATOM 230 C PRO A 17 -5.400 -6.352 -4.169 1.00 0.00 C ATOM 231 O PRO A 17 -6.147 -6.452 -3.185 1.00 0.00 O ATOM 232 CB PRO A 17 -4.730 -8.685 -4.789 1.00 0.00 C ATOM 233 CG PRO A 17 -4.047 -9.665 -3.896 1.00 0.00 C ATOM 234 CD PRO A 17 -3.770 -8.943 -2.620 1.00 0.00 C ATOM 0 HA PRO A 17 -3.551 -6.840 -5.074 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.813 -8.754 -4.691 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -4.492 -8.876 -5.835 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -4.677 -10.537 -3.721 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -3.123 -10.025 -4.348 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -4.603 -9.021 -1.922 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -2.891 -9.340 -2.113 1.00 0.00 H new ATOM 242 N GLY A 18 -5.556 -5.426 -5.088 1.00 0.00 N ATOM 243 CA GLY A 18 -6.645 -4.468 -5.011 1.00 0.00 C ATOM 244 C GLY A 18 -6.331 -3.363 -4.039 1.00 0.00 C ATOM 245 O GLY A 18 -7.218 -2.679 -3.539 1.00 0.00 O ATOM 0 H GLY A 18 -4.946 -5.313 -5.898 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -6.831 -4.045 -5.998 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -7.559 -4.977 -4.704 1.00 0.00 H new ATOM 249 N CYS A 19 -5.068 -3.210 -3.763 1.00 0.00 N ATOM 250 CA CYS A 19 -4.600 -2.209 -2.866 1.00 0.00 C ATOM 251 C CYS A 19 -3.627 -1.351 -3.633 1.00 0.00 C ATOM 252 O CYS A 19 -2.764 -1.870 -4.360 1.00 0.00 O ATOM 253 CB CYS A 19 -3.928 -2.870 -1.669 1.00 0.00 C ATOM 254 SG CYS A 19 -3.599 -1.770 -0.259 1.00 0.00 S ATOM 0 H CYS A 19 -4.329 -3.788 -4.163 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.417 -1.597 -2.485 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -4.557 -3.692 -1.328 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.984 -3.305 -1.997 1.00 0.00 H new ATOM 259 N SER A 20 -3.766 -0.077 -3.519 1.00 0.00 N ATOM 260 CA SER A 20 -2.980 0.830 -4.272 1.00 0.00 C ATOM 261 C SER A 20 -1.713 1.192 -3.514 1.00 0.00 C ATOM 262 O SER A 20 -1.754 1.710 -2.388 1.00 0.00 O ATOM 263 CB SER A 20 -3.815 2.058 -4.555 1.00 0.00 C ATOM 264 OG SER A 20 -5.081 1.667 -5.088 1.00 0.00 O ATOM 0 H SER A 20 -4.437 0.368 -2.893 1.00 0.00 H new ATOM 0 HA SER A 20 -2.675 0.372 -5.213 1.00 0.00 H new ATOM 0 HB2 SER A 20 -3.957 2.632 -3.639 1.00 0.00 H new ATOM 0 HB3 SER A 20 -3.297 2.707 -5.261 1.00 0.00 H new ATOM 0 HG SER A 20 -5.620 2.465 -5.269 1.00 0.00 H new ATOM 270 N CYS A 21 -0.603 0.895 -4.105 1.00 0.00 N ATOM 271 CA CYS A 21 0.653 1.224 -3.523 1.00 0.00 C ATOM 272 C CYS A 21 0.918 2.698 -3.725 1.00 0.00 C ATOM 273 O CYS A 21 1.001 3.177 -4.865 1.00 0.00 O ATOM 274 CB CYS A 21 1.772 0.388 -4.148 1.00 0.00 C ATOM 275 SG CYS A 21 3.450 0.790 -3.558 1.00 0.00 S ATOM 0 H CYS A 21 -0.543 0.418 -5.004 1.00 0.00 H new ATOM 0 HA CYS A 21 0.626 1.002 -2.456 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.575 -0.665 -3.948 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.742 0.518 -5.230 1.00 0.00 H new ATOM 280 N ARG A 22 0.963 3.424 -2.649 1.00 0.00 N ATOM 281 CA ARG A 22 1.314 4.814 -2.669 1.00 0.00 C ATOM 282 C ARG A 22 2.526 4.899 -1.789 1.00 0.00 C ATOM 283 O ARG A 22 2.400 5.100 -0.579 1.00 0.00 O ATOM 284 CB ARG A 22 0.210 5.701 -2.076 1.00 0.00 C ATOM 285 CG ARG A 22 -1.204 5.473 -2.599 1.00 0.00 C ATOM 286 CD ARG A 22 -1.350 5.769 -4.070 1.00 0.00 C ATOM 287 NE ARG A 22 -2.743 5.621 -4.491 1.00 0.00 N ATOM 288 CZ ARG A 22 -3.163 5.379 -5.735 1.00 0.00 C ATOM 289 NH1 ARG A 22 -2.291 5.290 -6.738 1.00 0.00 N ATOM 290 NH2 ARG A 22 -4.469 5.238 -5.970 1.00 0.00 N ATOM 0 H ARG A 22 0.754 3.063 -1.718 1.00 0.00 H new ATOM 0 HA ARG A 22 1.475 5.161 -3.690 1.00 0.00 H new ATOM 0 HB2 ARG A 22 0.201 5.557 -0.996 1.00 0.00 H new ATOM 0 HB3 ARG A 22 0.476 6.742 -2.256 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -1.490 4.438 -2.414 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -1.897 6.101 -2.039 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -1.008 6.783 -4.278 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -0.717 5.094 -4.646 1.00 0.00 H new ATOM 0 HE ARG A 22 -3.458 5.711 -3.769 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -1.294 5.407 -6.559 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -2.621 5.105 -7.685 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -5.137 5.315 -5.203 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -4.800 5.053 -6.917 1.00 0.00 H new ATOM 304 N ARG A 23 3.684 4.640 -2.377 1.00 0.00 N ATOM 305 CA ARG A 23 4.936 4.495 -1.637 1.00 0.00 C ATOM 306 C ARG A 23 5.136 5.627 -0.638 1.00 0.00 C ATOM 307 O ARG A 23 4.931 6.802 -0.962 1.00 0.00 O ATOM 308 CB ARG A 23 6.137 4.374 -2.573 1.00 0.00 C ATOM 309 CG ARG A 23 6.022 3.236 -3.578 1.00 0.00 C ATOM 310 CD ARG A 23 7.201 3.186 -4.529 1.00 0.00 C ATOM 311 NE ARG A 23 7.037 2.127 -5.544 1.00 0.00 N ATOM 312 CZ ARG A 23 8.036 1.592 -6.269 1.00 0.00 C ATOM 313 NH1 ARG A 23 9.293 1.922 -6.019 1.00 0.00 N ATOM 314 NH2 ARG A 23 7.770 0.687 -7.204 1.00 0.00 N ATOM 0 H ARG A 23 3.786 4.523 -3.385 1.00 0.00 H new ATOM 0 HA ARG A 23 4.862 3.565 -1.073 1.00 0.00 H new ATOM 0 HB2 ARG A 23 6.260 5.312 -3.114 1.00 0.00 H new ATOM 0 HB3 ARG A 23 7.038 4.229 -1.976 1.00 0.00 H new ATOM 0 HG2 ARG A 23 5.949 2.289 -3.044 1.00 0.00 H new ATOM 0 HG3 ARG A 23 5.101 3.351 -4.150 1.00 0.00 H new ATOM 0 HD2 ARG A 23 7.311 4.151 -5.024 1.00 0.00 H new ATOM 0 HD3 ARG A 23 8.117 3.011 -3.965 1.00 0.00 H new ATOM 0 HE ARG A 23 6.094 1.774 -5.708 1.00 0.00 H new ATOM 0 HH11 ARG A 23 9.508 2.585 -5.274 1.00 0.00 H new ATOM 0 HH12 ARG A 23 10.047 1.514 -6.571 1.00 0.00 H new ATOM 0 HH21 ARG A 23 6.807 0.397 -7.373 1.00 0.00 H new ATOM 0 HH22 ARG A 23 8.529 0.282 -7.753 1.00 0.00 H new ATOM 328 N PRO A 24 5.527 5.291 0.586 1.00 0.00 N ATOM 329 CA PRO A 24 5.848 3.923 0.981 1.00 0.00 C ATOM 330 C PRO A 24 4.690 3.160 1.692 1.00 0.00 C ATOM 331 O PRO A 24 4.956 2.238 2.430 1.00 0.00 O ATOM 332 CB PRO A 24 6.968 4.175 1.986 1.00 0.00 C ATOM 333 CG PRO A 24 6.575 5.448 2.675 1.00 0.00 C ATOM 334 CD PRO A 24 5.708 6.224 1.705 1.00 0.00 C ATOM 0 HA PRO A 24 6.082 3.298 0.119 1.00 0.00 H new ATOM 0 HB2 PRO A 24 7.058 3.352 2.695 1.00 0.00 H new ATOM 0 HB3 PRO A 24 7.933 4.274 1.489 1.00 0.00 H new ATOM 0 HG2 PRO A 24 6.031 5.237 3.595 1.00 0.00 H new ATOM 0 HG3 PRO A 24 7.457 6.026 2.952 1.00 0.00 H new ATOM 0 HD2 PRO A 24 4.754 6.503 2.153 1.00 0.00 H new ATOM 0 HD3 PRO A 24 6.191 7.147 1.384 1.00 0.00 H new ATOM 342 N VAL A 25 3.425 3.503 1.457 1.00 0.00 N ATOM 343 CA VAL A 25 2.321 2.831 2.190 1.00 0.00 C ATOM 344 C VAL A 25 1.227 2.284 1.226 1.00 0.00 C ATOM 345 O VAL A 25 1.016 2.811 0.136 1.00 0.00 O ATOM 346 CB VAL A 25 1.669 3.794 3.262 1.00 0.00 C ATOM 347 CG1 VAL A 25 0.611 3.088 4.106 1.00 0.00 C ATOM 348 CG2 VAL A 25 2.724 4.408 4.171 1.00 0.00 C ATOM 0 H VAL A 25 3.131 4.217 0.790 1.00 0.00 H new ATOM 0 HA VAL A 25 2.765 1.982 2.710 1.00 0.00 H new ATOM 0 HB VAL A 25 1.178 4.589 2.700 1.00 0.00 H new ATOM 0 HG11 VAL A 25 0.193 3.790 4.827 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -0.183 2.717 3.458 1.00 0.00 H new ATOM 0 HG13 VAL A 25 1.067 2.252 4.636 1.00 0.00 H new ATOM 0 HG21 VAL A 25 2.242 5.064 4.896 1.00 0.00 H new ATOM 0 HG22 VAL A 25 3.257 3.616 4.697 1.00 0.00 H new ATOM 0 HG23 VAL A 25 3.429 4.984 3.572 1.00 0.00 H new ATOM 358 N CYS A 26 0.581 1.210 1.618 1.00 0.00 N ATOM 359 CA CYS A 26 -0.510 0.634 0.852 1.00 0.00 C ATOM 360 C CYS A 26 -1.853 1.228 1.261 1.00 0.00 C ATOM 361 O CYS A 26 -2.314 1.046 2.410 1.00 0.00 O ATOM 362 CB CYS A 26 -0.560 -0.871 1.039 1.00 0.00 C ATOM 363 SG CYS A 26 0.831 -1.779 0.334 1.00 0.00 S ATOM 0 H CYS A 26 0.795 0.707 2.479 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.324 0.868 -0.196 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.611 -1.087 2.106 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -1.481 -1.246 0.594 1.00 0.00 H new ATOM 368 N TYR A 27 -2.480 1.910 0.335 1.00 0.00 N ATOM 369 CA TYR A 27 -3.770 2.511 0.546 1.00 0.00 C ATOM 370 C TYR A 27 -4.782 1.762 -0.279 1.00 0.00 C ATOM 371 O TYR A 27 -4.544 1.466 -1.434 1.00 0.00 O ATOM 372 CB TYR A 27 -3.777 4.000 0.140 1.00 0.00 C ATOM 373 CG TYR A 27 -2.859 4.916 0.944 1.00 0.00 C ATOM 374 CD1 TYR A 27 -3.372 5.812 1.868 1.00 0.00 C ATOM 375 CD2 TYR A 27 -1.491 4.898 0.761 1.00 0.00 C ATOM 376 CE1 TYR A 27 -2.544 6.657 2.580 1.00 0.00 C ATOM 377 CE2 TYR A 27 -0.659 5.733 1.466 1.00 0.00 C ATOM 378 CZ TYR A 27 -1.187 6.609 2.372 1.00 0.00 C ATOM 379 OH TYR A 27 -0.356 7.448 3.057 1.00 0.00 O ATOM 0 H TYR A 27 -2.102 2.065 -0.600 1.00 0.00 H new ATOM 0 HA TYR A 27 -4.013 2.456 1.607 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -3.498 4.071 -0.911 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -4.797 4.375 0.225 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -4.438 5.850 2.034 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -1.064 4.210 0.046 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -2.960 7.351 3.295 1.00 0.00 H new ATOM 0 HE2 TYR A 27 0.408 5.697 1.305 1.00 0.00 H new ATOM 0 HH TYR A 27 0.572 7.280 2.790 1.00 0.00 H new ATOM 389 N LYS A 28 -5.878 1.440 0.297 1.00 0.00 N ATOM 390 CA LYS A 28 -6.903 0.750 -0.414 1.00 0.00 C ATOM 391 C LYS A 28 -8.102 1.608 -0.373 1.00 0.00 C ATOM 392 O LYS A 28 -8.507 2.040 0.716 1.00 0.00 O ATOM 393 CB LYS A 28 -7.199 -0.614 0.199 1.00 0.00 C ATOM 394 CG LYS A 28 -8.196 -1.447 -0.597 1.00 0.00 C ATOM 395 CD LYS A 28 -8.367 -2.824 0.023 1.00 0.00 C ATOM 396 CE LYS A 28 -9.216 -3.740 -0.847 1.00 0.00 C ATOM 397 NZ LYS A 28 -10.573 -3.210 -1.077 1.00 0.00 N ATOM 0 H LYS A 28 -6.097 1.643 1.272 1.00 0.00 H new ATOM 0 HA LYS A 28 -6.585 0.561 -1.439 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -6.266 -1.171 0.289 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -7.584 -0.471 1.209 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -9.158 -0.936 -0.630 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -7.853 -1.547 -1.627 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -7.387 -3.276 0.177 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -8.830 -2.725 1.005 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -8.720 -3.885 -1.807 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -9.288 -4.719 -0.374 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -11.129 -3.903 -1.617 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -11.036 -3.032 -0.163 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -10.512 -2.321 -1.613 1.00 0.00 H new ATOM 411 N ASN A 29 -8.602 1.947 -1.546 1.00 0.00 N ATOM 412 CA ASN A 29 -9.777 2.796 -1.741 1.00 0.00 C ATOM 413 C ASN A 29 -9.421 4.268 -1.527 1.00 0.00 C ATOM 414 O ASN A 29 -9.808 5.133 -2.315 1.00 0.00 O ATOM 415 CB ASN A 29 -10.948 2.369 -0.838 1.00 0.00 C ATOM 416 CG ASN A 29 -12.202 3.157 -1.079 1.00 0.00 C ATOM 417 OD1 ASN A 29 -12.420 4.215 -0.480 1.00 0.00 O ATOM 418 ND2 ASN A 29 -13.046 2.638 -1.918 1.00 0.00 N ATOM 0 H ASN A 29 -8.191 1.631 -2.425 1.00 0.00 H new ATOM 0 HA ASN A 29 -10.107 2.671 -2.772 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -11.155 1.311 -1.000 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -10.652 2.480 0.205 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -13.932 3.107 -2.105 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -12.823 1.762 -2.390 1.00 0.00 H new TER 425 ASN A 29