USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 213 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 Single : A 1 SER N :NH3+ -165:sc= -0.0296 (180deg=-0.0486) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot 180:sc= -0.186 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 66:sc= 0.18 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 80:sc= -0.684 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 152:sc= -0.114 (180deg=-0.547) USER MOD Single : A 27 SER OG : rot -54:sc= 0.0131 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -5.581 7.792 1.137 1.00 0.00 N ATOM 2 CA SER A 1 -6.692 6.917 0.664 1.00 0.00 C ATOM 3 C SER A 1 -6.112 5.751 -0.137 1.00 0.00 C ATOM 4 O SER A 1 -5.458 5.946 -1.142 1.00 0.00 O ATOM 5 CB SER A 1 -7.642 7.726 -0.218 1.00 0.00 C ATOM 6 OG SER A 1 -7.999 8.926 0.455 1.00 0.00 O ATOM 0 H1 SER A 1 -5.933 8.429 1.880 1.00 0.00 H new ATOM 0 H2 SER A 1 -4.814 7.203 1.520 1.00 0.00 H new ATOM 0 H3 SER A 1 -5.220 8.355 0.341 1.00 0.00 H new ATOM 0 HA SER A 1 -7.242 6.530 1.522 1.00 0.00 H new ATOM 0 HB2 SER A 1 -7.165 7.958 -1.170 1.00 0.00 H new ATOM 0 HB3 SER A 1 -8.534 7.142 -0.443 1.00 0.00 H new ATOM 0 HG SER A 1 -8.607 9.449 -0.108 1.00 0.00 H new ATOM 14 N PRO A 2 -6.367 4.570 0.354 1.00 0.00 N ATOM 15 CA PRO A 2 -5.893 3.330 -0.253 1.00 0.00 C ATOM 16 C PRO A 2 -6.666 2.929 -1.493 1.00 0.00 C ATOM 17 O PRO A 2 -7.838 3.203 -1.653 1.00 0.00 O ATOM 18 CB PRO A 2 -5.941 2.331 0.890 1.00 0.00 C ATOM 19 CG PRO A 2 -6.871 2.929 1.972 1.00 0.00 C ATOM 20 CD PRO A 2 -7.159 4.364 1.574 1.00 0.00 C ATOM 0 HA PRO A 2 -4.885 3.415 -0.660 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -6.319 1.368 0.546 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -4.943 2.156 1.292 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -7.796 2.357 2.043 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -6.396 2.890 2.952 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -8.222 4.519 1.389 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -6.867 5.061 2.360 1.00 0.00 H new ATOM 28 N CYS A 3 -5.948 2.340 -2.411 1.00 0.00 N ATOM 29 CA CYS A 3 -6.531 1.965 -3.715 1.00 0.00 C ATOM 30 C CYS A 3 -7.546 0.827 -3.597 1.00 0.00 C ATOM 31 O CYS A 3 -7.999 0.475 -2.526 1.00 0.00 O ATOM 32 CB CYS A 3 -5.398 1.605 -4.684 1.00 0.00 C ATOM 33 SG CYS A 3 -4.226 0.427 -3.945 1.00 0.00 S ATOM 0 H CYS A 3 -4.962 2.102 -2.302 1.00 0.00 H new ATOM 0 HA CYS A 3 -7.085 2.820 -4.102 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.820 1.176 -5.593 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.867 2.511 -4.975 1.00 0.00 H new ATOM 38 N GLN A 4 -7.939 0.300 -4.723 1.00 0.00 N ATOM 39 CA GLN A 4 -8.982 -0.778 -4.760 1.00 0.00 C ATOM 40 C GLN A 4 -8.434 -2.144 -4.341 1.00 0.00 C ATOM 41 O GLN A 4 -9.072 -3.159 -4.538 1.00 0.00 O ATOM 42 CB GLN A 4 -9.507 -0.892 -6.184 1.00 0.00 C ATOM 43 CG GLN A 4 -8.333 -0.867 -7.165 1.00 0.00 C ATOM 44 CD GLN A 4 -8.558 -1.908 -8.263 1.00 0.00 C ATOM 45 OE1 GLN A 4 -7.801 -2.851 -8.386 1.00 0.00 O ATOM 46 NE2 GLN A 4 -9.572 -1.777 -9.074 1.00 0.00 N ATOM 0 H GLN A 4 -7.579 0.572 -5.638 1.00 0.00 H new ATOM 0 HA GLN A 4 -9.766 -0.502 -4.055 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -10.073 -1.816 -6.301 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -10.191 -0.070 -6.398 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -8.235 0.125 -7.605 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -7.402 -1.075 -6.638 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -10.208 -0.986 -8.972 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -9.729 -2.466 -9.810 1.00 0.00 H new ATOM 55 N LYS A 5 -7.275 -2.191 -3.777 1.00 0.00 N ATOM 56 CA LYS A 5 -6.709 -3.511 -3.360 1.00 0.00 C ATOM 57 C LYS A 5 -5.953 -3.362 -2.043 1.00 0.00 C ATOM 58 O LYS A 5 -5.307 -4.278 -1.573 1.00 0.00 O ATOM 59 CB LYS A 5 -5.741 -3.996 -4.432 1.00 0.00 C ATOM 60 CG LYS A 5 -6.488 -4.874 -5.440 1.00 0.00 C ATOM 61 CD LYS A 5 -6.294 -6.349 -5.079 1.00 0.00 C ATOM 62 CE LYS A 5 -7.431 -6.807 -4.164 1.00 0.00 C ATOM 63 NZ LYS A 5 -7.595 -8.284 -4.279 1.00 0.00 N ATOM 0 H LYS A 5 -6.686 -1.381 -3.581 1.00 0.00 H new ATOM 0 HA LYS A 5 -7.522 -4.226 -3.231 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -5.290 -3.144 -4.941 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -4.929 -4.561 -3.974 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -7.549 -4.625 -5.438 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -6.118 -4.684 -6.448 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -6.275 -6.956 -5.984 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -5.334 -6.489 -4.581 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -7.214 -6.533 -3.131 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -8.358 -6.305 -4.439 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -8.368 -8.597 -3.657 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -7.820 -8.533 -5.263 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -6.712 -8.754 -3.997 1.00 0.00 H new ATOM 77 N CYS A 6 -6.019 -2.210 -1.458 1.00 0.00 N ATOM 78 CA CYS A 6 -5.304 -1.960 -0.189 1.00 0.00 C ATOM 79 C CYS A 6 -6.257 -2.137 0.986 1.00 0.00 C ATOM 80 O CYS A 6 -5.850 -2.444 2.088 1.00 0.00 O ATOM 81 CB CYS A 6 -4.818 -0.523 -0.227 1.00 0.00 C ATOM 82 SG CYS A 6 -3.030 -0.509 -0.376 1.00 0.00 S ATOM 0 H CYS A 6 -6.549 -1.414 -1.813 1.00 0.00 H new ATOM 0 HA CYS A 6 -4.474 -2.656 -0.071 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -5.269 0.004 -1.068 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -5.124 0.001 0.679 1.00 0.00 H new ATOM 87 N THR A 7 -7.523 -1.929 0.767 1.00 0.00 N ATOM 88 CA THR A 7 -8.490 -2.071 1.890 1.00 0.00 C ATOM 89 C THR A 7 -8.306 -3.420 2.550 1.00 0.00 C ATOM 90 O THR A 7 -7.545 -3.564 3.487 1.00 0.00 O ATOM 91 CB THR A 7 -9.924 -1.937 1.373 1.00 0.00 C ATOM 92 OG1 THR A 7 -10.169 -0.587 1.009 1.00 0.00 O ATOM 93 CG2 THR A 7 -10.907 -2.362 2.465 1.00 0.00 C ATOM 0 H THR A 7 -7.929 -1.669 -0.132 1.00 0.00 H new ATOM 0 HA THR A 7 -8.305 -1.283 2.620 1.00 0.00 H new ATOM 0 HB THR A 7 -10.057 -2.578 0.502 1.00 0.00 H new ATOM 0 HG1 THR A 7 -11.086 -0.499 0.676 1.00 0.00 H new ATOM 0 HG21 THR A 7 -11.927 -2.265 2.094 1.00 0.00 H new ATOM 0 HG22 THR A 7 -10.718 -3.399 2.741 1.00 0.00 H new ATOM 0 HG23 THR A 7 -10.777 -1.724 3.340 1.00 0.00 H new ATOM 101 N SER A 8 -8.965 -4.417 2.063 1.00 0.00 N ATOM 102 CA SER A 8 -8.787 -5.755 2.658 1.00 0.00 C ATOM 103 C SER A 8 -7.631 -6.423 1.927 1.00 0.00 C ATOM 104 O SER A 8 -7.593 -7.627 1.772 1.00 0.00 O ATOM 105 CB SER A 8 -10.064 -6.576 2.470 1.00 0.00 C ATOM 106 OG SER A 8 -10.229 -6.876 1.090 1.00 0.00 O ATOM 0 H SER A 8 -9.618 -4.366 1.281 1.00 0.00 H new ATOM 0 HA SER A 8 -8.579 -5.682 3.726 1.00 0.00 H new ATOM 0 HB2 SER A 8 -10.007 -7.497 3.050 1.00 0.00 H new ATOM 0 HB3 SER A 8 -10.926 -6.020 2.839 1.00 0.00 H new ATOM 0 HG SER A 8 -11.045 -7.404 0.965 1.00 0.00 H new ATOM 112 N GLY A 9 -6.686 -5.644 1.448 1.00 0.00 N ATOM 113 CA GLY A 9 -5.557 -6.272 0.704 1.00 0.00 C ATOM 114 C GLY A 9 -4.255 -5.473 0.838 1.00 0.00 C ATOM 115 O GLY A 9 -3.341 -5.661 0.058 1.00 0.00 O ATOM 0 H GLY A 9 -6.651 -4.629 1.539 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -5.399 -7.285 1.075 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.822 -6.357 -0.350 1.00 0.00 H new ATOM 119 N CYS A 10 -4.126 -4.599 1.801 1.00 0.00 N ATOM 120 CA CYS A 10 -2.835 -3.855 1.906 1.00 0.00 C ATOM 121 C CYS A 10 -1.702 -4.874 1.899 1.00 0.00 C ATOM 122 O CYS A 10 -1.409 -5.497 2.899 1.00 0.00 O ATOM 123 CB CYS A 10 -2.766 -3.043 3.198 1.00 0.00 C ATOM 124 SG CYS A 10 -1.334 -1.934 3.105 1.00 0.00 S ATOM 0 H CYS A 10 -4.834 -4.372 2.500 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.753 -3.164 1.067 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.682 -2.468 3.333 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.676 -3.707 4.058 1.00 0.00 H new ATOM 129 N LYS A 11 -1.081 -5.073 0.773 1.00 0.00 N ATOM 130 CA LYS A 11 0.013 -6.086 0.704 1.00 0.00 C ATOM 131 C LYS A 11 1.389 -5.439 0.911 1.00 0.00 C ATOM 132 O LYS A 11 2.395 -6.120 0.928 1.00 0.00 O ATOM 133 CB LYS A 11 -0.026 -6.779 -0.660 1.00 0.00 C ATOM 134 CG LYS A 11 -0.318 -8.269 -0.465 1.00 0.00 C ATOM 135 CD LYS A 11 -1.829 -8.505 -0.509 1.00 0.00 C ATOM 136 CE LYS A 11 -2.115 -10.005 -0.413 1.00 0.00 C ATOM 137 NZ LYS A 11 -2.634 -10.324 0.946 1.00 0.00 N ATOM 0 H LYS A 11 -1.279 -4.583 -0.099 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.142 -6.813 1.501 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.793 -6.326 -1.289 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.926 -6.648 -1.174 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.174 -8.851 -1.244 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.086 -8.607 0.489 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.314 -7.978 0.313 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -2.244 -8.104 -1.434 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.843 -10.297 -1.170 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.206 -10.573 -0.610 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.829 -11.343 1.013 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.925 -10.060 1.659 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -3.511 -9.792 1.116 1.00 0.00 H new ATOM 151 N CYS A 12 1.464 -4.142 1.057 1.00 0.00 N ATOM 152 CA CYS A 12 2.770 -3.502 1.244 1.00 0.00 C ATOM 153 C CYS A 12 3.266 -3.707 2.675 1.00 0.00 C ATOM 154 O CYS A 12 2.684 -3.218 3.623 1.00 0.00 O ATOM 155 CB CYS A 12 2.620 -2.016 0.969 1.00 0.00 C ATOM 156 SG CYS A 12 1.497 -1.748 -0.419 1.00 0.00 S ATOM 0 H CYS A 12 0.665 -3.508 1.053 1.00 0.00 H new ATOM 0 HA CYS A 12 3.494 -3.946 0.561 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.239 -1.511 1.857 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.594 -1.580 0.747 1.00 0.00 H new ATOM 161 N ALA A 13 4.354 -4.406 2.835 1.00 0.00 N ATOM 162 CA ALA A 13 4.907 -4.618 4.201 1.00 0.00 C ATOM 163 C ALA A 13 5.724 -3.382 4.570 1.00 0.00 C ATOM 164 O ALA A 13 5.898 -3.048 5.725 1.00 0.00 O ATOM 165 CB ALA A 13 5.807 -5.856 4.208 1.00 0.00 C ATOM 0 H ALA A 13 4.884 -4.840 2.079 1.00 0.00 H new ATOM 0 HA ALA A 13 4.102 -4.771 4.920 1.00 0.00 H new ATOM 0 HB1 ALA A 13 6.210 -6.007 5.210 1.00 0.00 H new ATOM 0 HB2 ALA A 13 5.226 -6.730 3.915 1.00 0.00 H new ATOM 0 HB3 ALA A 13 6.628 -5.713 3.505 1.00 0.00 H new ATOM 171 N THR A 14 6.213 -2.698 3.573 1.00 0.00 N ATOM 172 CA THR A 14 7.012 -1.466 3.803 1.00 0.00 C ATOM 173 C THR A 14 6.941 -0.616 2.534 1.00 0.00 C ATOM 174 O THR A 14 6.255 -0.959 1.594 1.00 0.00 O ATOM 175 CB THR A 14 8.468 -1.841 4.094 1.00 0.00 C ATOM 176 OG1 THR A 14 8.567 -3.247 4.271 1.00 0.00 O ATOM 177 CG2 THR A 14 8.937 -1.129 5.364 1.00 0.00 C ATOM 0 H THR A 14 6.089 -2.947 2.592 1.00 0.00 H new ATOM 0 HA THR A 14 6.619 -0.911 4.655 1.00 0.00 H new ATOM 0 HB THR A 14 9.096 -1.535 3.257 1.00 0.00 H new ATOM 0 HG1 THR A 14 9.499 -3.489 4.456 1.00 0.00 H new ATOM 0 HG21 THR A 14 9.973 -1.397 5.570 1.00 0.00 H new ATOM 0 HG22 THR A 14 8.862 -0.050 5.225 1.00 0.00 H new ATOM 0 HG23 THR A 14 8.311 -1.432 6.203 1.00 0.00 H new ATOM 185 N LYS A 15 7.637 0.482 2.487 1.00 0.00 N ATOM 186 CA LYS A 15 7.587 1.324 1.260 1.00 0.00 C ATOM 187 C LYS A 15 8.242 0.564 0.104 1.00 0.00 C ATOM 188 O LYS A 15 8.007 0.852 -1.054 1.00 0.00 O ATOM 189 CB LYS A 15 8.332 2.636 1.506 1.00 0.00 C ATOM 190 CG LYS A 15 7.457 3.565 2.350 1.00 0.00 C ATOM 191 CD LYS A 15 8.084 4.960 2.393 1.00 0.00 C ATOM 192 CE LYS A 15 7.992 5.607 1.010 1.00 0.00 C ATOM 193 NZ LYS A 15 9.363 5.930 0.521 1.00 0.00 N ATOM 0 H LYS A 15 8.234 0.832 3.237 1.00 0.00 H new ATOM 0 HA LYS A 15 6.550 1.547 1.009 1.00 0.00 H new ATOM 0 HB2 LYS A 15 9.275 2.442 2.018 1.00 0.00 H new ATOM 0 HB3 LYS A 15 8.577 3.112 0.556 1.00 0.00 H new ATOM 0 HG2 LYS A 15 6.453 3.619 1.928 1.00 0.00 H new ATOM 0 HG3 LYS A 15 7.357 3.169 3.360 1.00 0.00 H new ATOM 0 HD2 LYS A 15 7.570 5.578 3.130 1.00 0.00 H new ATOM 0 HD3 LYS A 15 9.126 4.892 2.705 1.00 0.00 H new ATOM 0 HE2 LYS A 15 7.495 4.932 0.313 1.00 0.00 H new ATOM 0 HE3 LYS A 15 7.389 6.514 1.060 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 9.301 6.370 -0.419 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 9.821 6.589 1.182 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 9.924 5.057 0.458 1.00 0.00 H new ATOM 207 N GLU A 16 9.054 -0.412 0.409 1.00 0.00 N ATOM 208 CA GLU A 16 9.713 -1.197 -0.672 1.00 0.00 C ATOM 209 C GLU A 16 8.650 -2.004 -1.420 1.00 0.00 C ATOM 210 O GLU A 16 8.640 -2.066 -2.633 1.00 0.00 O ATOM 211 CB GLU A 16 10.742 -2.151 -0.059 1.00 0.00 C ATOM 212 CG GLU A 16 12.122 -1.492 -0.078 1.00 0.00 C ATOM 213 CD GLU A 16 13.196 -2.547 0.199 1.00 0.00 C ATOM 214 OE1 GLU A 16 13.123 -3.179 1.241 1.00 0.00 O ATOM 215 OE2 GLU A 16 14.072 -2.704 -0.634 1.00 0.00 O ATOM 0 H GLU A 16 9.289 -0.699 1.359 1.00 0.00 H new ATOM 0 HA GLU A 16 10.217 -0.521 -1.363 1.00 0.00 H new ATOM 0 HB2 GLU A 16 10.460 -2.399 0.964 1.00 0.00 H new ATOM 0 HB3 GLU A 16 10.766 -3.086 -0.619 1.00 0.00 H new ATOM 0 HG2 GLU A 16 12.299 -1.023 -1.046 1.00 0.00 H new ATOM 0 HG3 GLU A 16 12.170 -0.703 0.672 1.00 0.00 H new ATOM 222 N GLU A 17 7.748 -2.612 -0.698 1.00 0.00 N ATOM 223 CA GLU A 17 6.672 -3.408 -1.354 1.00 0.00 C ATOM 224 C GLU A 17 5.580 -2.449 -1.832 1.00 0.00 C ATOM 225 O GLU A 17 4.825 -2.742 -2.736 1.00 0.00 O ATOM 226 CB GLU A 17 6.082 -4.401 -0.348 1.00 0.00 C ATOM 227 CG GLU A 17 7.154 -4.818 0.661 1.00 0.00 C ATOM 228 CD GLU A 17 8.428 -5.226 -0.082 1.00 0.00 C ATOM 229 OE1 GLU A 17 8.363 -6.164 -0.859 1.00 0.00 O ATOM 230 OE2 GLU A 17 9.448 -4.594 0.141 1.00 0.00 O ATOM 0 H GLU A 17 7.710 -2.591 0.321 1.00 0.00 H new ATOM 0 HA GLU A 17 7.079 -3.961 -2.201 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.238 -3.948 0.171 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.701 -5.278 -0.870 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.366 -3.994 1.342 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.793 -5.648 1.268 1.00 0.00 H new ATOM 237 N CYS A 18 5.503 -1.302 -1.215 1.00 0.00 N ATOM 238 CA CYS A 18 4.483 -0.282 -1.597 1.00 0.00 C ATOM 239 C CYS A 18 4.712 0.186 -3.025 1.00 0.00 C ATOM 240 O CYS A 18 3.814 0.633 -3.703 1.00 0.00 O ATOM 241 CB CYS A 18 4.660 0.924 -0.703 1.00 0.00 C ATOM 242 SG CYS A 18 3.229 2.014 -0.879 1.00 0.00 S ATOM 0 H CYS A 18 6.115 -1.023 -0.448 1.00 0.00 H new ATOM 0 HA CYS A 18 3.491 -0.722 -1.501 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.766 0.609 0.335 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.573 1.457 -0.969 1.00 0.00 H new ATOM 247 N SER A 19 5.922 0.112 -3.465 1.00 0.00 N ATOM 248 CA SER A 19 6.250 0.575 -4.847 1.00 0.00 C ATOM 249 C SER A 19 5.676 -0.408 -5.863 1.00 0.00 C ATOM 250 O SER A 19 5.761 -0.212 -7.059 1.00 0.00 O ATOM 251 CB SER A 19 7.768 0.644 -5.012 1.00 0.00 C ATOM 252 OG SER A 19 8.300 1.594 -4.099 1.00 0.00 O ATOM 0 H SER A 19 6.712 -0.250 -2.932 1.00 0.00 H new ATOM 0 HA SER A 19 5.818 1.562 -5.011 1.00 0.00 H new ATOM 0 HB2 SER A 19 8.209 -0.336 -4.832 1.00 0.00 H new ATOM 0 HB3 SER A 19 8.021 0.925 -6.034 1.00 0.00 H new ATOM 0 HG SER A 19 8.161 1.279 -3.181 1.00 0.00 H new ATOM 258 N LYS A 20 5.119 -1.478 -5.386 1.00 0.00 N ATOM 259 CA LYS A 20 4.563 -2.509 -6.281 1.00 0.00 C ATOM 260 C LYS A 20 3.039 -2.368 -6.409 1.00 0.00 C ATOM 261 O LYS A 20 2.484 -2.563 -7.472 1.00 0.00 O ATOM 262 CB LYS A 20 4.908 -3.855 -5.665 1.00 0.00 C ATOM 263 CG LYS A 20 5.098 -4.879 -6.774 1.00 0.00 C ATOM 264 CD LYS A 20 4.745 -6.272 -6.252 1.00 0.00 C ATOM 265 CE LYS A 20 3.723 -6.922 -7.187 1.00 0.00 C ATOM 266 NZ LYS A 20 4.295 -8.177 -7.750 1.00 0.00 N ATOM 0 H LYS A 20 5.026 -1.682 -4.391 1.00 0.00 H new ATOM 0 HA LYS A 20 4.981 -2.407 -7.282 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.817 -3.773 -5.069 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.113 -4.174 -4.991 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.467 -4.628 -7.626 1.00 0.00 H new ATOM 0 HG3 LYS A 20 6.130 -4.862 -7.126 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.642 -6.888 -6.192 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.338 -6.202 -5.243 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.804 -7.140 -6.643 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.462 -6.235 -7.992 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.601 -8.620 -8.386 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.161 -7.956 -8.282 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.523 -8.833 -6.976 1.00 0.00 H new ATOM 280 N THR A 21 2.352 -2.051 -5.342 1.00 0.00 N ATOM 281 CA THR A 21 0.865 -1.928 -5.433 1.00 0.00 C ATOM 282 C THR A 21 0.459 -0.463 -5.510 1.00 0.00 C ATOM 283 O THR A 21 -0.628 -0.121 -5.933 1.00 0.00 O ATOM 284 CB THR A 21 0.219 -2.571 -4.204 1.00 0.00 C ATOM 285 OG1 THR A 21 0.488 -1.773 -3.060 1.00 0.00 O ATOM 286 CG2 THR A 21 0.792 -3.974 -3.994 1.00 0.00 C ATOM 0 H THR A 21 2.751 -1.873 -4.420 1.00 0.00 H new ATOM 0 HA THR A 21 0.526 -2.438 -6.335 1.00 0.00 H new ATOM 0 HB THR A 21 -0.858 -2.642 -4.356 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.133 -1.015 -3.036 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.329 -4.429 -3.118 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.586 -4.586 -4.872 1.00 0.00 H new ATOM 0 HG23 THR A 21 1.869 -3.908 -3.842 1.00 0.00 H new ATOM 294 N CYS A 22 1.329 0.394 -5.108 1.00 0.00 N ATOM 295 CA CYS A 22 1.024 1.856 -5.148 1.00 0.00 C ATOM 296 C CYS A 22 2.321 2.636 -5.337 1.00 0.00 C ATOM 297 O CYS A 22 3.375 2.072 -5.555 1.00 0.00 O ATOM 298 CB CYS A 22 0.354 2.319 -3.840 1.00 0.00 C ATOM 299 SG CYS A 22 -0.220 0.898 -2.874 1.00 0.00 S ATOM 0 H CYS A 22 2.253 0.156 -4.747 1.00 0.00 H new ATOM 0 HA CYS A 22 0.341 2.040 -5.977 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.061 2.903 -3.251 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.488 2.973 -4.069 1.00 0.00 H new ATOM 304 N THR A 23 2.251 3.930 -5.238 1.00 0.00 N ATOM 305 CA THR A 23 3.476 4.759 -5.394 1.00 0.00 C ATOM 306 C THR A 23 3.729 5.530 -4.104 1.00 0.00 C ATOM 307 O THR A 23 4.753 6.158 -3.925 1.00 0.00 O ATOM 308 CB THR A 23 3.272 5.747 -6.537 1.00 0.00 C ATOM 309 OG1 THR A 23 2.746 5.063 -7.666 1.00 0.00 O ATOM 310 CG2 THR A 23 4.609 6.393 -6.903 1.00 0.00 C ATOM 0 H THR A 23 1.395 4.453 -5.055 1.00 0.00 H new ATOM 0 HA THR A 23 4.329 4.116 -5.611 1.00 0.00 H new ATOM 0 HB THR A 23 2.572 6.523 -6.225 1.00 0.00 H new ATOM 0 HG1 THR A 23 2.613 5.698 -8.400 1.00 0.00 H new ATOM 0 HG21 THR A 23 4.460 7.099 -7.720 1.00 0.00 H new ATOM 0 HG22 THR A 23 5.008 6.920 -6.036 1.00 0.00 H new ATOM 0 HG23 THR A 23 5.313 5.621 -7.214 1.00 0.00 H new ATOM 318 N LYS A 24 2.790 5.490 -3.214 1.00 0.00 N ATOM 319 CA LYS A 24 2.939 6.223 -1.924 1.00 0.00 C ATOM 320 C LYS A 24 2.164 5.484 -0.820 1.00 0.00 C ATOM 321 O LYS A 24 1.538 4.474 -1.076 1.00 0.00 O ATOM 322 CB LYS A 24 2.382 7.648 -2.077 1.00 0.00 C ATOM 323 CG LYS A 24 2.247 8.014 -3.560 1.00 0.00 C ATOM 324 CD LYS A 24 1.680 9.429 -3.686 1.00 0.00 C ATOM 325 CE LYS A 24 2.827 10.441 -3.666 1.00 0.00 C ATOM 326 NZ LYS A 24 3.606 10.336 -4.932 1.00 0.00 N ATOM 0 H LYS A 24 1.914 4.978 -3.320 1.00 0.00 H new ATOM 0 HA LYS A 24 3.994 6.272 -1.654 1.00 0.00 H new ATOM 0 HB2 LYS A 24 1.410 7.720 -1.589 1.00 0.00 H new ATOM 0 HB3 LYS A 24 3.042 8.358 -1.579 1.00 0.00 H new ATOM 0 HG2 LYS A 24 3.219 7.955 -4.050 1.00 0.00 H new ATOM 0 HG3 LYS A 24 1.593 7.302 -4.063 1.00 0.00 H new ATOM 0 HD2 LYS A 24 1.113 9.524 -4.612 1.00 0.00 H new ATOM 0 HD3 LYS A 24 0.989 9.630 -2.867 1.00 0.00 H new ATOM 0 HE2 LYS A 24 2.433 11.451 -3.552 1.00 0.00 H new ATOM 0 HE3 LYS A 24 3.476 10.254 -2.811 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 4.042 11.255 -5.149 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 4.350 9.617 -4.823 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 2.971 10.062 -5.709 1.00 0.00 H new ATOM 340 N PRO A 25 2.228 6.018 0.378 1.00 0.00 N ATOM 341 CA PRO A 25 1.542 5.444 1.552 1.00 0.00 C ATOM 342 C PRO A 25 0.067 5.767 1.515 1.00 0.00 C ATOM 343 O PRO A 25 -0.375 6.802 1.972 1.00 0.00 O ATOM 344 CB PRO A 25 2.227 6.119 2.742 1.00 0.00 C ATOM 345 CG PRO A 25 2.853 7.425 2.201 1.00 0.00 C ATOM 346 CD PRO A 25 2.988 7.251 0.676 1.00 0.00 C ATOM 0 HA PRO A 25 1.609 4.357 1.596 1.00 0.00 H new ATOM 0 HB2 PRO A 25 1.509 6.331 3.534 1.00 0.00 H new ATOM 0 HB3 PRO A 25 2.991 5.470 3.170 1.00 0.00 H new ATOM 0 HG2 PRO A 25 2.224 8.283 2.439 1.00 0.00 H new ATOM 0 HG3 PRO A 25 3.826 7.606 2.658 1.00 0.00 H new ATOM 0 HD2 PRO A 25 2.580 8.108 0.141 1.00 0.00 H new ATOM 0 HD3 PRO A 25 4.032 7.156 0.378 1.00 0.00 H new ATOM 354 N CYS A 26 -0.693 4.851 0.999 1.00 0.00 N ATOM 355 CA CYS A 26 -2.156 5.025 0.958 1.00 0.00 C ATOM 356 C CYS A 26 -2.597 5.302 2.396 1.00 0.00 C ATOM 357 O CYS A 26 -1.789 5.607 3.249 1.00 0.00 O ATOM 358 CB CYS A 26 -2.785 3.715 0.470 1.00 0.00 C ATOM 359 SG CYS A 26 -2.751 3.632 -1.349 1.00 0.00 S ATOM 0 H CYS A 26 -0.353 3.977 0.599 1.00 0.00 H new ATOM 0 HA CYS A 26 -2.457 5.835 0.293 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -2.244 2.866 0.889 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -3.813 3.644 0.824 1.00 0.00 H new ATOM 364 N SER A 27 -3.842 5.170 2.713 1.00 0.00 N ATOM 365 CA SER A 27 -4.230 5.416 4.126 1.00 0.00 C ATOM 366 C SER A 27 -3.948 4.158 4.958 1.00 0.00 C ATOM 367 O SER A 27 -4.585 3.930 5.967 1.00 0.00 O ATOM 368 CB SER A 27 -5.717 5.766 4.210 1.00 0.00 C ATOM 369 OG SER A 27 -5.969 6.510 5.399 1.00 0.00 O ATOM 0 H SER A 27 -4.596 4.909 2.078 1.00 0.00 H new ATOM 0 HA SER A 27 -3.648 6.251 4.517 1.00 0.00 H new ATOM 0 HB2 SER A 27 -6.014 6.347 3.337 1.00 0.00 H new ATOM 0 HB3 SER A 27 -6.316 4.855 4.206 1.00 0.00 H new ATOM 0 HG SER A 27 -5.632 6.013 6.173 1.00 0.00 H new ATOM 375 N CYS A 28 -3.017 3.318 4.549 1.00 0.00 N ATOM 376 CA CYS A 28 -2.766 2.081 5.359 1.00 0.00 C ATOM 377 C CYS A 28 -1.324 1.580 5.220 1.00 0.00 C ATOM 378 O CYS A 28 -0.817 0.924 6.107 1.00 0.00 O ATOM 379 CB CYS A 28 -3.700 0.977 4.886 1.00 0.00 C ATOM 380 SG CYS A 28 -3.930 1.139 3.107 1.00 0.00 S ATOM 0 H CYS A 28 -2.439 3.431 3.716 1.00 0.00 H new ATOM 0 HA CYS A 28 -2.943 2.334 6.404 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -3.282 -0.001 5.126 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -4.659 1.048 5.399 1.00 0.00 H new ATOM 385 N CYS A 29 -0.656 1.856 4.131 1.00 0.00 N ATOM 386 CA CYS A 29 0.721 1.378 3.982 1.00 0.00 C ATOM 387 C CYS A 29 1.576 2.017 5.116 1.00 0.00 C ATOM 388 O CYS A 29 1.051 2.241 6.187 1.00 0.00 O ATOM 389 CB CYS A 29 1.203 1.778 2.601 1.00 0.00 C ATOM 390 SG CYS A 29 -0.087 1.672 1.321 1.00 0.00 S ATOM 0 H CYS A 29 -1.018 2.394 3.344 1.00 0.00 H new ATOM 0 HA CYS A 29 0.800 0.294 4.070 1.00 0.00 H new ATOM 0 HB2 CYS A 29 1.582 2.799 2.639 1.00 0.00 H new ATOM 0 HB3 CYS A 29 2.038 1.138 2.317 1.00 0.00 H new ATOM 395 N PRO A 30 2.857 2.300 4.901 1.00 0.00 N ATOM 396 CA PRO A 30 3.690 2.898 5.965 1.00 0.00 C ATOM 397 C PRO A 30 3.359 4.382 6.150 1.00 0.00 C ATOM 398 O PRO A 30 2.895 5.045 5.244 1.00 0.00 O ATOM 399 CB PRO A 30 5.119 2.718 5.452 1.00 0.00 C ATOM 400 CG PRO A 30 5.005 2.561 3.921 1.00 0.00 C ATOM 401 CD PRO A 30 3.596 2.074 3.635 1.00 0.00 C ATOM 0 HA PRO A 30 3.529 2.433 6.938 1.00 0.00 H new ATOM 0 HB2 PRO A 30 5.738 3.577 5.711 1.00 0.00 H new ATOM 0 HB3 PRO A 30 5.587 1.842 5.900 1.00 0.00 H new ATOM 0 HG2 PRO A 30 5.195 3.510 3.420 1.00 0.00 H new ATOM 0 HG3 PRO A 30 5.743 1.850 3.549 1.00 0.00 H new ATOM 0 HD2 PRO A 30 3.146 2.626 2.810 1.00 0.00 H new ATOM 0 HD3 PRO A 30 3.590 1.021 3.355 1.00 0.00 H new ATOM 409 N LYS A 31 3.597 4.906 7.323 1.00 0.00 N ATOM 410 CA LYS A 31 3.301 6.344 7.576 1.00 0.00 C ATOM 411 C LYS A 31 4.176 7.213 6.669 1.00 0.00 C ATOM 412 O LYS A 31 3.938 7.213 5.473 1.00 0.00 O ATOM 413 CB LYS A 31 3.598 6.672 9.041 1.00 0.00 C ATOM 414 CG LYS A 31 2.637 5.893 9.942 1.00 0.00 C ATOM 415 CD LYS A 31 2.328 6.716 11.194 1.00 0.00 C ATOM 416 CE LYS A 31 1.386 5.924 12.102 1.00 0.00 C ATOM 417 NZ LYS A 31 0.007 6.477 11.989 1.00 0.00 N ATOM 418 OXT LYS A 31 5.070 7.862 7.187 1.00 0.00 O ATOM 0 H LYS A 31 3.985 4.398 8.118 1.00 0.00 H new ATOM 0 HA LYS A 31 2.251 6.544 7.364 1.00 0.00 H new ATOM 0 HB2 LYS A 31 4.629 6.413 9.281 1.00 0.00 H new ATOM 0 HB3 LYS A 31 3.489 7.743 9.215 1.00 0.00 H new ATOM 0 HG2 LYS A 31 1.716 5.672 9.403 1.00 0.00 H new ATOM 0 HG3 LYS A 31 3.079 4.937 10.223 1.00 0.00 H new ATOM 0 HD2 LYS A 31 3.250 6.951 11.725 1.00 0.00 H new ATOM 0 HD3 LYS A 31 1.870 7.665 10.915 1.00 0.00 H new ATOM 0 HE2 LYS A 31 1.391 4.871 11.820 1.00 0.00 H new ATOM 0 HE3 LYS A 31 1.728 5.979 13.136 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -0.634 5.939 12.606 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 0.009 7.476 12.278 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -0.317 6.402 11.004 1.00 0.00 H new TER 432 LYS A 31 HETATM 433 CD CD A 101 1.075 0.715 -0.715 1.00 0.00 CD HETATM 434 CD CD A 102 -2.018 0.124 1.829 1.00 0.00 CD HETATM 435 CD CD A 106 -2.589 1.223 -2.145 1.00 0.00 CD