USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 192 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 Set 1.1: A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 1 ALA N :NH3+ 180:sc= -0.192 (180deg=-0.192) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ -156:sc= -0.304 (180deg=-0.497) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ -140:sc= 0 (180deg=-0.234) USER MOD Single : A 9 LYS NZ :NH3+ 150:sc= -3.97! (180deg=-6.94!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -5.431 15.393 2.191 1.00 0.00 N ATOM 2 CA ALA A 1 -4.237 14.584 2.547 1.00 0.00 C ATOM 3 C ALA A 1 -4.644 13.275 3.214 1.00 0.00 C ATOM 4 O ALA A 1 -5.009 13.249 4.390 1.00 0.00 O ATOM 5 CB ALA A 1 -3.308 15.378 3.453 1.00 0.00 C ATOM 0 H1 ALA A 1 -5.128 16.279 1.738 1.00 0.00 H new ATOM 0 H2 ALA A 1 -6.031 14.856 1.533 1.00 0.00 H new ATOM 0 H3 ALA A 1 -5.972 15.612 3.052 1.00 0.00 H new ATOM 0 HA ALA A 1 -3.704 14.343 1.627 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -2.438 14.771 3.704 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -2.983 16.282 2.938 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -3.836 15.651 4.367 1.00 0.00 H new ATOM 13 N LEU A 2 -4.575 12.192 2.450 1.00 0.00 N ATOM 14 CA LEU A 2 -4.929 10.869 2.951 1.00 0.00 C ATOM 15 C LEU A 2 -4.645 9.802 1.903 1.00 0.00 C ATOM 16 O LEU A 2 -4.258 8.677 2.221 1.00 0.00 O ATOM 17 CB LEU A 2 -6.403 10.821 3.365 1.00 0.00 C ATOM 18 CG LEU A 2 -7.349 11.695 2.537 1.00 0.00 C ATOM 19 CD1 LEU A 2 -8.640 10.948 2.239 1.00 0.00 C ATOM 20 CD2 LEU A 2 -7.645 13.002 3.262 1.00 0.00 C ATOM 0 H LEU A 2 -4.275 12.204 1.475 1.00 0.00 H new ATOM 0 HA LEU A 2 -4.315 10.667 3.829 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -6.746 9.788 3.306 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -6.479 11.122 4.410 1.00 0.00 H new ATOM 0 HG LEU A 2 -6.859 11.930 1.592 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -9.301 11.584 1.650 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -8.414 10.041 1.678 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -9.131 10.683 3.175 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -8.319 13.609 2.657 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -8.113 12.787 4.223 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -6.715 13.546 3.426 1.00 0.00 H new ATOM 32 N TYR A 3 -4.828 10.155 0.645 1.00 0.00 N ATOM 33 CA TYR A 3 -4.576 9.209 -0.427 1.00 0.00 C ATOM 34 C TYR A 3 -3.157 8.682 -0.345 1.00 0.00 C ATOM 35 O TYR A 3 -2.860 7.595 -0.836 1.00 0.00 O ATOM 36 CB TYR A 3 -4.843 9.836 -1.797 1.00 0.00 C ATOM 37 CG TYR A 3 -6.192 10.510 -1.899 1.00 0.00 C ATOM 38 CD1 TYR A 3 -7.198 10.229 -0.986 1.00 0.00 C ATOM 39 CD2 TYR A 3 -6.456 11.425 -2.907 1.00 0.00 C ATOM 40 CE1 TYR A 3 -8.432 10.839 -1.072 1.00 0.00 C ATOM 41 CE2 TYR A 3 -7.689 12.044 -3.002 1.00 0.00 C ATOM 42 CZ TYR A 3 -8.676 11.747 -2.083 1.00 0.00 C ATOM 43 OH TYR A 3 -9.904 12.360 -2.173 1.00 0.00 O ATOM 0 H TYR A 3 -5.146 11.076 0.342 1.00 0.00 H new ATOM 0 HA TYR A 3 -5.265 8.373 -0.307 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -4.063 10.567 -2.011 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -4.774 9.062 -2.562 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -7.011 9.520 -0.193 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -5.687 11.658 -3.629 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -9.203 10.608 -0.352 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -7.879 12.756 -3.791 1.00 0.00 H new ATOM 0 HH TYR A 3 -9.909 12.971 -2.939 1.00 0.00 H new ATOM 53 N LYS A 4 -2.286 9.431 0.316 1.00 0.00 N ATOM 54 CA LYS A 4 -0.922 8.983 0.492 1.00 0.00 C ATOM 55 C LYS A 4 -0.945 7.725 1.348 1.00 0.00 C ATOM 56 O LYS A 4 -0.128 6.821 1.204 1.00 0.00 O ATOM 57 CB LYS A 4 -0.054 10.100 1.097 1.00 0.00 C ATOM 58 CG LYS A 4 0.050 10.088 2.619 1.00 0.00 C ATOM 59 CD LYS A 4 -1.226 10.581 3.289 1.00 0.00 C ATOM 60 CE LYS A 4 -1.642 11.957 2.789 1.00 0.00 C ATOM 61 NZ LYS A 4 -0.488 12.893 2.682 1.00 0.00 N ATOM 0 H LYS A 4 -2.499 10.338 0.732 1.00 0.00 H new ATOM 0 HA LYS A 4 -0.468 8.742 -0.469 1.00 0.00 H new ATOM 0 HB2 LYS A 4 0.950 10.025 0.679 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.458 11.063 0.784 1.00 0.00 H new ATOM 0 HG2 LYS A 4 0.268 9.075 2.958 1.00 0.00 H new ATOM 0 HG3 LYS A 4 0.886 10.715 2.929 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -2.031 9.870 3.102 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -1.077 10.618 4.368 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -2.118 11.858 1.813 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -2.386 12.377 3.466 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -0.830 13.873 2.741 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 0.180 12.711 3.458 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -0.007 12.749 1.771 1.00 0.00 H new ATOM 75 N LYS A 5 -1.949 7.652 2.195 1.00 0.00 N ATOM 76 CA LYS A 5 -2.155 6.493 3.025 1.00 0.00 C ATOM 77 C LYS A 5 -2.545 5.328 2.129 1.00 0.00 C ATOM 78 O LYS A 5 -2.198 4.177 2.374 1.00 0.00 O ATOM 79 CB LYS A 5 -3.265 6.791 4.033 1.00 0.00 C ATOM 80 CG LYS A 5 -4.147 5.602 4.356 1.00 0.00 C ATOM 81 CD LYS A 5 -5.554 6.048 4.722 1.00 0.00 C ATOM 82 CE LYS A 5 -6.038 5.386 6.001 1.00 0.00 C ATOM 83 NZ LYS A 5 -7.093 6.189 6.681 1.00 0.00 N ATOM 0 H LYS A 5 -2.640 8.391 2.325 1.00 0.00 H new ATOM 0 HA LYS A 5 -1.247 6.241 3.572 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -2.814 7.156 4.956 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -3.888 7.596 3.643 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -4.186 4.931 3.498 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -3.714 5.038 5.182 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -5.573 7.131 4.843 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -6.236 5.807 3.907 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -6.429 4.395 5.771 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -5.195 5.247 6.678 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -7.395 5.702 7.549 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -6.713 7.126 6.924 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -7.908 6.301 6.045 1.00 0.00 H new ATOM 97 N PHE A 6 -3.294 5.654 1.090 1.00 0.00 N ATOM 98 CA PHE A 6 -3.764 4.652 0.146 1.00 0.00 C ATOM 99 C PHE A 6 -2.613 3.930 -0.500 1.00 0.00 C ATOM 100 O PHE A 6 -2.577 2.699 -0.522 1.00 0.00 O ATOM 101 CB PHE A 6 -4.667 5.270 -0.927 1.00 0.00 C ATOM 102 CG PHE A 6 -5.872 5.996 -0.391 1.00 0.00 C ATOM 103 CD1 PHE A 6 -6.134 6.052 0.972 1.00 0.00 C ATOM 104 CD2 PHE A 6 -6.749 6.626 -1.260 1.00 0.00 C ATOM 105 CE1 PHE A 6 -7.243 6.721 1.452 1.00 0.00 C ATOM 106 CE2 PHE A 6 -7.860 7.295 -0.783 1.00 0.00 C ATOM 107 CZ PHE A 6 -8.106 7.342 0.575 1.00 0.00 C ATOM 0 H PHE A 6 -3.591 6.606 0.877 1.00 0.00 H new ATOM 0 HA PHE A 6 -4.352 3.930 0.713 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -4.076 5.965 -1.524 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -5.004 4.480 -1.598 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -5.462 5.567 1.665 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -6.562 6.594 -2.323 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -7.434 6.757 2.514 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -8.535 7.781 -1.472 1.00 0.00 H new ATOM 0 HZ PHE A 6 -8.974 7.865 0.949 1.00 0.00 H new ATOM 117 N LYS A 7 -1.663 4.684 -1.012 1.00 0.00 N ATOM 118 CA LYS A 7 -0.514 4.067 -1.635 1.00 0.00 C ATOM 119 C LYS A 7 0.195 3.189 -0.625 1.00 0.00 C ATOM 120 O LYS A 7 0.832 2.214 -0.991 1.00 0.00 O ATOM 121 CB LYS A 7 0.442 5.093 -2.245 1.00 0.00 C ATOM 122 CG LYS A 7 0.867 6.224 -1.312 1.00 0.00 C ATOM 123 CD LYS A 7 1.770 5.771 -0.158 1.00 0.00 C ATOM 124 CE LYS A 7 2.670 4.601 -0.516 1.00 0.00 C ATOM 125 NZ LYS A 7 4.091 4.853 -0.143 1.00 0.00 N ATOM 0 H LYS A 7 -1.662 5.704 -1.010 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.868 3.453 -2.463 1.00 0.00 H new ATOM 0 HB2 LYS A 7 1.336 4.573 -2.589 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -0.032 5.529 -3.125 1.00 0.00 H new ATOM 0 HG2 LYS A 7 1.390 6.984 -1.893 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -0.025 6.696 -0.899 1.00 0.00 H new ATOM 0 HD2 LYS A 7 2.388 6.611 0.160 1.00 0.00 H new ATOM 0 HD3 LYS A 7 1.147 5.493 0.692 1.00 0.00 H new ATOM 0 HE2 LYS A 7 2.316 3.703 -0.009 1.00 0.00 H new ATOM 0 HE3 LYS A 7 2.605 4.409 -1.587 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 4.670 4.030 -0.405 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 4.438 5.694 -0.646 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 4.158 5.011 0.883 1.00 0.00 H new ATOM 139 N LYS A 8 0.066 3.528 0.656 1.00 0.00 N ATOM 140 CA LYS A 8 0.686 2.732 1.713 1.00 0.00 C ATOM 141 C LYS A 8 0.175 1.297 1.634 1.00 0.00 C ATOM 142 O LYS A 8 0.948 0.344 1.510 1.00 0.00 O ATOM 143 CB LYS A 8 0.418 3.368 3.096 1.00 0.00 C ATOM 144 CG LYS A 8 -0.197 2.439 4.142 1.00 0.00 C ATOM 145 CD LYS A 8 -1.589 2.887 4.552 1.00 0.00 C ATOM 146 CE LYS A 8 -1.957 2.358 5.927 1.00 0.00 C ATOM 147 NZ LYS A 8 -3.432 2.279 6.115 1.00 0.00 N ATOM 0 H LYS A 8 -0.457 4.340 0.985 1.00 0.00 H new ATOM 0 HA LYS A 8 1.767 2.714 1.574 1.00 0.00 H new ATOM 0 HB2 LYS A 8 1.359 3.754 3.487 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.245 4.223 2.961 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.245 1.426 3.744 1.00 0.00 H new ATOM 0 HG3 LYS A 8 0.447 2.406 5.021 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.637 3.976 4.554 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.316 2.538 3.819 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -1.520 1.369 6.064 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -1.528 3.005 6.692 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -3.676 2.583 7.079 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -3.903 2.900 5.427 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -3.748 1.299 5.971 1.00 0.00 H new ATOM 161 N LYS A 9 -1.136 1.158 1.675 1.00 0.00 N ATOM 162 CA LYS A 9 -1.765 -0.151 1.581 1.00 0.00 C ATOM 163 C LYS A 9 -1.611 -0.681 0.165 1.00 0.00 C ATOM 164 O LYS A 9 -1.555 -1.894 -0.063 1.00 0.00 O ATOM 165 CB LYS A 9 -3.247 -0.064 2.010 1.00 0.00 C ATOM 166 CG LYS A 9 -4.260 -0.608 1.001 1.00 0.00 C ATOM 167 CD LYS A 9 -5.031 -1.794 1.560 1.00 0.00 C ATOM 168 CE LYS A 9 -4.130 -3.004 1.757 1.00 0.00 C ATOM 169 NZ LYS A 9 -3.341 -2.911 3.017 1.00 0.00 N ATOM 0 H LYS A 9 -1.790 1.935 1.773 1.00 0.00 H new ATOM 0 HA LYS A 9 -1.275 -0.850 2.259 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -3.368 -0.607 2.948 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -3.487 0.980 2.213 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -4.958 0.182 0.725 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -3.741 -0.908 0.090 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -5.484 -1.518 2.512 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -5.845 -2.052 0.882 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -4.737 -3.909 1.775 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -3.451 -3.092 0.909 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -3.156 -3.867 3.382 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -2.438 -2.432 2.826 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -3.878 -2.369 3.724 1.00 0.00 H new ATOM 183 N LEU A 10 -1.522 0.242 -0.782 1.00 0.00 N ATOM 184 CA LEU A 10 -1.358 -0.122 -2.170 1.00 0.00 C ATOM 185 C LEU A 10 0.088 -0.471 -2.466 1.00 0.00 C ATOM 186 O LEU A 10 0.389 -1.036 -3.507 1.00 0.00 O ATOM 187 CB LEU A 10 -1.823 1.010 -3.080 1.00 0.00 C ATOM 188 CG LEU A 10 -2.251 0.553 -4.466 1.00 0.00 C ATOM 189 CD1 LEU A 10 -3.762 0.651 -4.625 1.00 0.00 C ATOM 190 CD2 LEU A 10 -1.546 1.362 -5.543 1.00 0.00 C ATOM 0 H LEU A 10 -1.561 1.246 -0.608 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.973 -1.001 -2.364 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.658 1.525 -2.605 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.016 1.736 -3.181 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.963 -0.492 -4.581 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -4.045 0.319 -5.624 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.248 0.019 -3.881 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.076 1.685 -4.484 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.868 1.018 -6.526 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.796 2.417 -5.428 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -0.468 1.233 -5.448 1.00 0.00 H new ATOM 202 N LEU A 11 0.973 -0.142 -1.534 1.00 0.00 N ATOM 203 CA LEU A 11 2.394 -0.434 -1.686 1.00 0.00 C ATOM 204 C LEU A 11 2.639 -1.885 -1.342 1.00 0.00 C ATOM 205 O LEU A 11 3.378 -2.591 -2.028 1.00 0.00 O ATOM 206 CB LEU A 11 3.261 0.498 -0.819 1.00 0.00 C ATOM 207 CG LEU A 11 3.585 0.000 0.596 1.00 0.00 C ATOM 208 CD1 LEU A 11 4.772 -0.951 0.572 1.00 0.00 C ATOM 209 CD2 LEU A 11 3.865 1.178 1.520 1.00 0.00 C ATOM 0 H LEU A 11 0.732 0.329 -0.662 1.00 0.00 H new ATOM 0 HA LEU A 11 2.682 -0.255 -2.722 1.00 0.00 H new ATOM 0 HB2 LEU A 11 4.200 0.677 -1.342 1.00 0.00 H new ATOM 0 HB3 LEU A 11 2.754 1.459 -0.736 1.00 0.00 H new ATOM 0 HG LEU A 11 2.720 -0.543 0.976 1.00 0.00 H new ATOM 0 HD11 LEU A 11 4.985 -1.292 1.585 1.00 0.00 H new ATOM 0 HD12 LEU A 11 4.538 -1.809 -0.058 1.00 0.00 H new ATOM 0 HD13 LEU A 11 5.644 -0.434 0.172 1.00 0.00 H new ATOM 0 HD21 LEU A 11 4.093 0.810 2.520 1.00 0.00 H new ATOM 0 HD22 LEU A 11 4.715 1.745 1.139 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.988 1.824 1.563 1.00 0.00 H new ATOM 221 N LYS A 12 1.967 -2.332 -0.299 1.00 0.00 N ATOM 222 CA LYS A 12 2.058 -3.720 0.118 1.00 0.00 C ATOM 223 C LYS A 12 1.657 -4.594 -1.066 1.00 0.00 C ATOM 224 O LYS A 12 2.454 -5.417 -1.580 1.00 0.00 O ATOM 225 CB LYS A 12 1.137 -3.938 1.344 1.00 0.00 C ATOM 226 CG LYS A 12 0.104 -5.065 1.222 1.00 0.00 C ATOM 227 CD LYS A 12 -1.322 -4.566 1.406 1.00 0.00 C ATOM 228 CE LYS A 12 -2.276 -5.715 1.713 1.00 0.00 C ATOM 229 NZ LYS A 12 -2.712 -6.433 0.482 1.00 0.00 N ATOM 0 H LYS A 12 1.352 -1.756 0.276 1.00 0.00 H new ATOM 0 HA LYS A 12 3.072 -3.987 0.417 1.00 0.00 H new ATOM 0 HB2 LYS A 12 1.764 -4.140 2.212 1.00 0.00 H new ATOM 0 HB3 LYS A 12 0.607 -3.007 1.544 1.00 0.00 H new ATOM 0 HG2 LYS A 12 0.198 -5.536 0.244 1.00 0.00 H new ATOM 0 HG3 LYS A 12 0.317 -5.832 1.967 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -1.353 -3.838 2.217 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -1.649 -4.051 0.503 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -1.788 -6.419 2.388 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -3.151 -5.328 2.234 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -3.359 -7.205 0.741 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -3.201 -5.769 -0.152 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -1.881 -6.826 -0.003 1.00 0.00 H new ATOM 243 N SER A 13 0.416 -4.361 -1.507 1.00 0.00 N ATOM 244 CA SER A 13 -0.162 -5.065 -2.639 1.00 0.00 C ATOM 245 C SER A 13 0.581 -4.722 -3.909 1.00 0.00 C ATOM 246 O SER A 13 0.860 -5.597 -4.728 1.00 0.00 O ATOM 247 CB SER A 13 -1.630 -4.686 -2.802 1.00 0.00 C ATOM 248 OG SER A 13 -2.436 -5.833 -3.007 1.00 0.00 O ATOM 0 H SER A 13 -0.210 -3.677 -1.083 1.00 0.00 H new ATOM 0 HA SER A 13 -0.080 -6.136 -2.451 1.00 0.00 H new ATOM 0 HB2 SER A 13 -1.971 -4.153 -1.915 1.00 0.00 H new ATOM 0 HB3 SER A 13 -1.741 -4.005 -3.646 1.00 0.00 H new ATOM 0 HG SER A 13 -3.372 -5.561 -3.107 1.00 0.00 H new ATOM 254 N LEU A 14 0.905 -3.438 -4.066 1.00 0.00 N ATOM 255 CA LEU A 14 1.630 -2.974 -5.239 1.00 0.00 C ATOM 256 C LEU A 14 2.602 -4.050 -5.691 1.00 0.00 C ATOM 257 O LEU A 14 2.470 -4.603 -6.782 1.00 0.00 O ATOM 258 CB LEU A 14 2.375 -1.675 -4.909 1.00 0.00 C ATOM 259 CG LEU A 14 3.658 -1.411 -5.700 1.00 0.00 C ATOM 260 CD1 LEU A 14 3.546 -0.114 -6.489 1.00 0.00 C ATOM 261 CD2 LEU A 14 4.861 -1.365 -4.766 1.00 0.00 C ATOM 0 H LEU A 14 0.675 -2.706 -3.394 1.00 0.00 H new ATOM 0 HA LEU A 14 0.928 -2.772 -6.048 1.00 0.00 H new ATOM 0 HB2 LEU A 14 1.694 -0.839 -5.072 1.00 0.00 H new ATOM 0 HB3 LEU A 14 2.623 -1.683 -3.848 1.00 0.00 H new ATOM 0 HG LEU A 14 3.799 -2.230 -6.406 1.00 0.00 H new ATOM 0 HD11 LEU A 14 4.469 0.055 -7.044 1.00 0.00 H new ATOM 0 HD12 LEU A 14 2.711 -0.183 -7.186 1.00 0.00 H new ATOM 0 HD13 LEU A 14 3.378 0.716 -5.803 1.00 0.00 H new ATOM 0 HD21 LEU A 14 5.765 -1.176 -5.346 1.00 0.00 H new ATOM 0 HD22 LEU A 14 4.725 -0.567 -4.036 1.00 0.00 H new ATOM 0 HD23 LEU A 14 4.955 -2.319 -4.247 1.00 0.00 H new ATOM 273 N LYS A 15 3.569 -4.352 -4.834 1.00 0.00 N ATOM 274 CA LYS A 15 4.540 -5.376 -5.151 1.00 0.00 C ATOM 275 C LYS A 15 4.116 -6.758 -4.646 1.00 0.00 C ATOM 276 O LYS A 15 3.607 -7.569 -5.419 1.00 0.00 O ATOM 277 CB LYS A 15 5.917 -5.015 -4.591 1.00 0.00 C ATOM 278 CG LYS A 15 7.055 -5.752 -5.280 1.00 0.00 C ATOM 279 CD LYS A 15 7.314 -7.109 -4.643 1.00 0.00 C ATOM 280 CE LYS A 15 6.846 -8.249 -5.537 1.00 0.00 C ATOM 281 NZ LYS A 15 7.546 -9.526 -5.226 1.00 0.00 N ATOM 0 H LYS A 15 3.697 -3.905 -3.926 1.00 0.00 H new ATOM 0 HA LYS A 15 4.597 -5.425 -6.238 1.00 0.00 H new ATOM 0 HB2 LYS A 15 6.074 -3.941 -4.693 1.00 0.00 H new ATOM 0 HB3 LYS A 15 5.939 -5.241 -3.525 1.00 0.00 H new ATOM 0 HG2 LYS A 15 6.816 -5.885 -6.335 1.00 0.00 H new ATOM 0 HG3 LYS A 15 7.961 -5.148 -5.232 1.00 0.00 H new ATOM 0 HD2 LYS A 15 8.379 -7.219 -4.441 1.00 0.00 H new ATOM 0 HD3 LYS A 15 6.800 -7.165 -3.683 1.00 0.00 H new ATOM 0 HE2 LYS A 15 5.771 -8.386 -5.417 1.00 0.00 H new ATOM 0 HE3 LYS A 15 7.019 -7.986 -6.580 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 7.198 -10.275 -5.857 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 8.569 -9.404 -5.365 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 7.361 -9.792 -4.238 1.00 0.00 H new ATOM 295 N ARG A 16 4.346 -7.037 -3.356 1.00 0.00 N ATOM 296 CA ARG A 16 3.995 -8.339 -2.795 1.00 0.00 C ATOM 297 C ARG A 16 2.651 -8.342 -2.082 1.00 0.00 C ATOM 298 O ARG A 16 1.628 -8.757 -2.624 1.00 0.00 O ATOM 299 CB ARG A 16 5.103 -8.835 -1.856 1.00 0.00 C ATOM 300 CG ARG A 16 4.737 -10.093 -1.077 1.00 0.00 C ATOM 301 CD ARG A 16 4.254 -11.204 -1.997 1.00 0.00 C ATOM 302 NE ARG A 16 3.014 -11.813 -1.521 1.00 0.00 N ATOM 303 CZ ARG A 16 2.489 -12.923 -2.036 1.00 0.00 C ATOM 304 NH1 ARG A 16 3.100 -13.552 -3.031 1.00 0.00 N ATOM 305 NH2 ARG A 16 1.353 -13.407 -1.557 1.00 0.00 N ATOM 0 H ARG A 16 4.768 -6.386 -2.693 1.00 0.00 H new ATOM 0 HA ARG A 16 3.900 -9.024 -3.637 1.00 0.00 H new ATOM 0 HB2 ARG A 16 6.001 -9.031 -2.442 1.00 0.00 H new ATOM 0 HB3 ARG A 16 5.350 -8.042 -1.150 1.00 0.00 H new ATOM 0 HG2 ARG A 16 5.605 -10.438 -0.514 1.00 0.00 H new ATOM 0 HG3 ARG A 16 3.959 -9.858 -0.351 1.00 0.00 H new ATOM 0 HD2 ARG A 16 4.099 -10.803 -2.999 1.00 0.00 H new ATOM 0 HD3 ARG A 16 5.026 -11.969 -2.076 1.00 0.00 H new ATOM 0 HE ARG A 16 2.522 -11.362 -0.750 1.00 0.00 H new ATOM 0 HH11 ARG A 16 3.976 -13.186 -3.405 1.00 0.00 H new ATOM 0 HH12 ARG A 16 2.694 -14.402 -3.423 1.00 0.00 H new ATOM 0 HH21 ARG A 16 0.878 -12.929 -0.791 1.00 0.00 H new ATOM 0 HH22 ARG A 16 0.953 -14.258 -1.954 1.00 0.00 H new ATOM 319 N LEU A 17 2.710 -7.883 -0.833 1.00 0.00 N ATOM 320 CA LEU A 17 1.565 -7.815 0.068 1.00 0.00 C ATOM 321 C LEU A 17 2.061 -7.730 1.520 1.00 0.00 C ATOM 322 O LEU A 17 1.356 -7.255 2.404 1.00 0.00 O ATOM 323 CB LEU A 17 0.633 -9.030 -0.119 1.00 0.00 C ATOM 324 CG LEU A 17 0.305 -9.830 1.149 1.00 0.00 C ATOM 325 CD1 LEU A 17 -0.570 -9.017 2.092 1.00 0.00 C ATOM 326 CD2 LEU A 17 -0.376 -11.142 0.790 1.00 0.00 C ATOM 0 H LEU A 17 3.574 -7.541 -0.412 1.00 0.00 H new ATOM 0 HA LEU A 17 0.987 -6.921 -0.168 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -0.302 -8.681 -0.556 1.00 0.00 H new ATOM 0 HB3 LEU A 17 1.090 -9.705 -0.842 1.00 0.00 H new ATOM 0 HG LEU A 17 1.241 -10.053 1.661 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.789 -9.605 2.983 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -0.046 -8.105 2.379 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -1.502 -8.758 1.590 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.601 -11.696 1.701 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -1.301 -10.936 0.252 1.00 0.00 H new ATOM 0 HD23 LEU A 17 0.286 -11.735 0.159 1.00 0.00 H new ATOM 338 N GLY A 18 3.285 -8.197 1.754 1.00 0.00 N ATOM 339 CA GLY A 18 3.848 -8.162 3.091 1.00 0.00 C ATOM 340 C GLY A 18 5.361 -8.266 3.092 1.00 0.00 C ATOM 341 O GLY A 18 6.039 -7.462 3.728 1.00 99.99 O ATOM 0 H GLY A 18 3.895 -8.598 1.042 1.00 0.00 H new ATOM 0 HA2 GLY A 18 3.551 -7.235 3.582 1.00 0.00 H new ATOM 0 HA3 GLY A 18 3.431 -8.981 3.678 1.00 0.00 H new TER 345 GLY A 18