USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=7 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 9 LYS NZ :NH3+ 141:sc= -1.82 (180deg=-4.74!) USER MOD Set 1.2: A 12 LYS NZ :NH3+ -153:sc= -0.788 (180deg=-1.08) USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ -156:sc= -0.526 (180deg=-0.942) USER MOD Single : A 5 LYS NZ :NH3+ -124:sc= 0 (180deg=-1.33) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= -0.535 USER MOD Single : A 15 LYS NZ :NH3+ -156:sc= 0 (180deg=-0.329) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -6.031 15.344 1.587 1.00 0.00 N ATOM 2 CA ALA A 1 -4.743 14.748 2.024 1.00 0.00 C ATOM 3 C ALA A 1 -4.976 13.436 2.759 1.00 0.00 C ATOM 4 O ALA A 1 -5.262 13.429 3.956 1.00 0.00 O ATOM 5 CB ALA A 1 -3.986 15.724 2.912 1.00 0.00 C ATOM 0 H1 ALA A 1 -5.848 16.238 1.088 1.00 0.00 H new ATOM 0 H2 ALA A 1 -6.520 14.685 0.948 1.00 0.00 H new ATOM 0 H3 ALA A 1 -6.628 15.527 2.418 1.00 0.00 H new ATOM 0 HA ALA A 1 -4.143 14.541 1.138 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -3.044 15.275 3.226 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -3.784 16.640 2.357 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -4.587 15.957 3.791 1.00 0.00 H new ATOM 13 N LEU A 2 -4.859 12.324 2.038 1.00 0.00 N ATOM 14 CA LEU A 2 -5.068 11.012 2.640 1.00 0.00 C ATOM 15 C LEU A 2 -4.674 9.873 1.705 1.00 0.00 C ATOM 16 O LEU A 2 -4.273 8.793 2.145 1.00 0.00 O ATOM 17 CB LEU A 2 -6.530 10.854 3.048 1.00 0.00 C ATOM 18 CG LEU A 2 -6.797 9.703 4.011 1.00 0.00 C ATOM 19 CD1 LEU A 2 -6.674 10.176 5.449 1.00 0.00 C ATOM 20 CD2 LEU A 2 -8.171 9.099 3.755 1.00 0.00 C ATOM 0 H LEU A 2 -4.623 12.305 1.046 1.00 0.00 H new ATOM 0 HA LEU A 2 -4.424 10.955 3.518 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -6.868 11.782 3.509 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -7.131 10.707 2.150 1.00 0.00 H new ATOM 0 HG LEU A 2 -6.049 8.928 3.841 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -6.868 9.342 6.124 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -5.667 10.557 5.622 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -7.399 10.969 5.634 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -8.344 8.279 4.452 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -8.936 9.862 3.896 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -8.218 8.723 2.733 1.00 0.00 H new ATOM 32 N TYR A 3 -4.806 10.097 0.415 1.00 0.00 N ATOM 33 CA TYR A 3 -4.475 9.060 -0.549 1.00 0.00 C ATOM 34 C TYR A 3 -3.064 8.544 -0.336 1.00 0.00 C ATOM 35 O TYR A 3 -2.746 7.419 -0.721 1.00 0.00 O ATOM 36 CB TYR A 3 -4.676 9.555 -1.979 1.00 0.00 C ATOM 37 CG TYR A 3 -6.014 10.228 -2.200 1.00 0.00 C ATOM 38 CD1 TYR A 3 -7.038 10.108 -1.267 1.00 0.00 C ATOM 39 CD2 TYR A 3 -6.251 10.984 -3.338 1.00 0.00 C ATOM 40 CE1 TYR A 3 -8.258 10.719 -1.462 1.00 0.00 C ATOM 41 CE2 TYR A 3 -7.472 11.601 -3.541 1.00 0.00 C ATOM 42 CZ TYR A 3 -8.472 11.466 -2.598 1.00 0.00 C ATOM 43 OH TYR A 3 -9.689 12.079 -2.795 1.00 0.00 O ATOM 0 H TYR A 3 -5.135 10.973 0.010 1.00 0.00 H new ATOM 0 HA TYR A 3 -5.158 8.225 -0.389 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -3.879 10.256 -2.228 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -4.584 8.712 -2.664 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -6.874 9.525 -0.373 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -5.471 11.093 -4.077 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -9.042 10.612 -0.727 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -7.643 12.186 -4.433 1.00 0.00 H new ATOM 0 HH TYR A 3 -9.675 12.568 -3.644 1.00 0.00 H new ATOM 53 N LYS A 4 -2.229 9.341 0.315 1.00 0.00 N ATOM 54 CA LYS A 4 -0.877 8.906 0.605 1.00 0.00 C ATOM 55 C LYS A 4 -0.947 7.653 1.465 1.00 0.00 C ATOM 56 O LYS A 4 -0.122 6.745 1.368 1.00 0.00 O ATOM 57 CB LYS A 4 -0.080 10.030 1.286 1.00 0.00 C ATOM 58 CG LYS A 4 -0.106 10.008 2.812 1.00 0.00 C ATOM 59 CD LYS A 4 -1.450 10.464 3.363 1.00 0.00 C ATOM 60 CE LYS A 4 -1.820 11.858 2.879 1.00 0.00 C ATOM 61 NZ LYS A 4 -0.635 12.760 2.823 1.00 0.00 N ATOM 0 H LYS A 4 -2.462 10.277 0.647 1.00 0.00 H new ATOM 0 HA LYS A 4 -0.351 8.668 -0.319 1.00 0.00 H new ATOM 0 HB2 LYS A 4 0.957 9.971 0.955 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.470 10.989 0.945 1.00 0.00 H new ATOM 0 HG2 LYS A 4 0.107 8.999 3.164 1.00 0.00 H new ATOM 0 HG3 LYS A 4 0.683 10.654 3.198 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -2.224 9.758 3.062 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -1.417 10.455 4.452 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -2.272 11.791 1.889 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -2.571 12.286 3.544 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -0.948 13.749 2.893 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 0.004 12.543 3.614 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -0.133 12.618 1.923 1.00 0.00 H new ATOM 75 N LYS A 5 -1.990 7.599 2.267 1.00 0.00 N ATOM 76 CA LYS A 5 -2.243 6.459 3.109 1.00 0.00 C ATOM 77 C LYS A 5 -2.622 5.289 2.219 1.00 0.00 C ATOM 78 O LYS A 5 -2.226 4.144 2.442 1.00 0.00 O ATOM 79 CB LYS A 5 -3.377 6.797 4.075 1.00 0.00 C ATOM 80 CG LYS A 5 -4.278 5.627 4.410 1.00 0.00 C ATOM 81 CD LYS A 5 -5.645 6.109 4.872 1.00 0.00 C ATOM 82 CE LYS A 5 -5.753 6.139 6.388 1.00 0.00 C ATOM 83 NZ LYS A 5 -5.124 7.360 6.968 1.00 0.00 N ATOM 0 H LYS A 5 -2.682 8.344 2.350 1.00 0.00 H new ATOM 0 HA LYS A 5 -1.360 6.197 3.692 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -2.948 7.187 4.998 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -3.982 7.594 3.643 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -4.390 4.987 3.535 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -3.819 5.021 5.191 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -5.831 7.107 4.475 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -6.417 5.455 4.466 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -6.803 6.100 6.678 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -5.274 5.252 6.803 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -4.404 7.082 7.665 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -4.677 7.914 6.210 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -5.852 7.937 7.435 1.00 0.00 H new ATOM 97 N PHE A 6 -3.401 5.606 1.200 1.00 0.00 N ATOM 98 CA PHE A 6 -3.854 4.603 0.250 1.00 0.00 C ATOM 99 C PHE A 6 -2.670 3.930 -0.405 1.00 0.00 C ATOM 100 O PHE A 6 -2.661 2.715 -0.598 1.00 0.00 O ATOM 101 CB PHE A 6 -4.763 5.215 -0.819 1.00 0.00 C ATOM 102 CG PHE A 6 -5.956 5.955 -0.273 1.00 0.00 C ATOM 103 CD1 PHE A 6 -6.215 5.997 1.091 1.00 0.00 C ATOM 104 CD2 PHE A 6 -6.821 6.617 -1.133 1.00 0.00 C ATOM 105 CE1 PHE A 6 -7.308 6.683 1.582 1.00 0.00 C ATOM 106 CE2 PHE A 6 -7.914 7.306 -0.644 1.00 0.00 C ATOM 107 CZ PHE A 6 -8.157 7.338 0.714 1.00 0.00 C ATOM 0 H PHE A 6 -3.734 6.551 1.008 1.00 0.00 H new ATOM 0 HA PHE A 6 -4.431 3.861 0.801 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -4.175 5.900 -1.430 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -5.114 4.421 -1.478 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -5.554 5.487 1.776 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -6.638 6.593 -2.197 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -7.498 6.707 2.645 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -8.578 7.819 -1.324 1.00 0.00 H new ATOM 0 HZ PHE A 6 -9.012 7.876 1.097 1.00 0.00 H new ATOM 117 N LYS A 7 -1.660 4.723 -0.721 1.00 0.00 N ATOM 118 CA LYS A 7 -0.462 4.181 -1.327 1.00 0.00 C ATOM 119 C LYS A 7 0.165 3.182 -0.371 1.00 0.00 C ATOM 120 O LYS A 7 0.736 2.184 -0.790 1.00 0.00 O ATOM 121 CB LYS A 7 0.523 5.292 -1.707 1.00 0.00 C ATOM 122 CG LYS A 7 1.428 5.743 -0.573 1.00 0.00 C ATOM 123 CD LYS A 7 2.768 5.031 -0.611 1.00 0.00 C ATOM 124 CE LYS A 7 2.929 4.102 0.578 1.00 0.00 C ATOM 125 NZ LYS A 7 4.233 4.305 1.270 1.00 0.00 N ATOM 0 H LYS A 7 -1.647 5.732 -0.569 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.726 3.670 -2.253 1.00 0.00 H new ATOM 0 HB2 LYS A 7 1.142 4.945 -2.534 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -0.040 6.152 -2.070 1.00 0.00 H new ATOM 0 HG2 LYS A 7 1.585 6.820 -0.638 1.00 0.00 H new ATOM 0 HG3 LYS A 7 0.940 5.550 0.382 1.00 0.00 H new ATOM 0 HD2 LYS A 7 2.854 4.461 -1.536 1.00 0.00 H new ATOM 0 HD3 LYS A 7 3.573 5.766 -0.614 1.00 0.00 H new ATOM 0 HE2 LYS A 7 2.114 4.270 1.282 1.00 0.00 H new ATOM 0 HE3 LYS A 7 2.853 3.067 0.243 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 4.304 3.652 2.076 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 5.011 4.120 0.605 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 4.295 5.285 1.612 1.00 0.00 H new ATOM 139 N LYS A 8 0.020 3.444 0.927 1.00 0.00 N ATOM 140 CA LYS A 8 0.540 2.535 1.943 1.00 0.00 C ATOM 141 C LYS A 8 -0.003 1.134 1.684 1.00 0.00 C ATOM 142 O LYS A 8 0.748 0.162 1.550 1.00 0.00 O ATOM 143 CB LYS A 8 0.179 3.053 3.354 1.00 0.00 C ATOM 144 CG LYS A 8 -0.606 2.084 4.244 1.00 0.00 C ATOM 145 CD LYS A 8 -1.898 2.707 4.752 1.00 0.00 C ATOM 146 CE LYS A 8 -2.252 2.224 6.152 1.00 0.00 C ATOM 147 NZ LYS A 8 -3.726 2.124 6.341 1.00 0.00 N ATOM 0 H LYS A 8 -0.449 4.271 1.296 1.00 0.00 H new ATOM 0 HA LYS A 8 1.628 2.490 1.889 1.00 0.00 H new ATOM 0 HB2 LYS A 8 1.102 3.321 3.868 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.403 3.968 3.246 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.835 1.178 3.682 1.00 0.00 H new ATOM 0 HG3 LYS A 8 0.012 1.786 5.091 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.800 3.793 4.757 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.711 2.464 4.068 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -1.795 1.250 6.328 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -1.836 2.909 6.890 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -3.931 1.792 7.305 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -4.159 3.059 6.197 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -4.119 1.451 5.653 1.00 0.00 H new ATOM 161 N LYS A 9 -1.317 1.054 1.582 1.00 0.00 N ATOM 162 CA LYS A 9 -1.985 -0.210 1.308 1.00 0.00 C ATOM 163 C LYS A 9 -1.807 -0.578 -0.155 1.00 0.00 C ATOM 164 O LYS A 9 -1.868 -1.749 -0.527 1.00 0.00 O ATOM 165 CB LYS A 9 -3.479 -0.124 1.702 1.00 0.00 C ATOM 166 CG LYS A 9 -4.487 -0.400 0.579 1.00 0.00 C ATOM 167 CD LYS A 9 -5.305 -1.660 0.845 1.00 0.00 C ATOM 168 CE LYS A 9 -4.425 -2.889 0.998 1.00 0.00 C ATOM 169 NZ LYS A 9 -4.025 -3.117 2.415 1.00 0.00 N ATOM 0 H LYS A 9 -1.946 1.850 1.685 1.00 0.00 H new ATOM 0 HA LYS A 9 -1.534 -0.999 1.910 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -3.663 -0.832 2.510 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -3.673 0.872 2.100 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -5.158 0.453 0.476 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -3.956 -0.505 -0.367 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -5.897 -1.523 1.750 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -6.007 -1.816 0.026 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -4.957 -3.765 0.626 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -3.532 -2.774 0.383 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -4.040 -4.136 2.620 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -3.065 -2.747 2.569 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -4.690 -2.627 3.047 1.00 0.00 H new ATOM 183 N LEU A 10 -1.571 0.428 -0.983 1.00 0.00 N ATOM 184 CA LEU A 10 -1.375 0.193 -2.396 1.00 0.00 C ATOM 185 C LEU A 10 0.064 -0.172 -2.691 1.00 0.00 C ATOM 186 O LEU A 10 0.390 -0.535 -3.808 1.00 0.00 O ATOM 187 CB LEU A 10 -1.782 1.412 -3.211 1.00 0.00 C ATOM 188 CG LEU A 10 -2.062 1.104 -4.674 1.00 0.00 C ATOM 189 CD1 LEU A 10 -3.559 1.099 -4.939 1.00 0.00 C ATOM 190 CD2 LEU A 10 -1.348 2.099 -5.577 1.00 0.00 C ATOM 0 H LEU A 10 -1.512 1.406 -0.699 1.00 0.00 H new ATOM 0 HA LEU A 10 -2.010 -0.645 -2.682 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.673 1.855 -2.765 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.990 2.159 -3.151 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.676 0.110 -4.900 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -3.742 0.877 -5.990 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.036 0.339 -4.320 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.975 2.077 -4.697 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.561 1.862 -6.619 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.698 3.107 -5.356 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -0.273 2.041 -5.404 1.00 0.00 H new ATOM 202 N LEU A 11 0.915 -0.091 -1.681 1.00 0.00 N ATOM 203 CA LEU A 11 2.318 -0.439 -1.840 1.00 0.00 C ATOM 204 C LEU A 11 2.518 -1.907 -1.520 1.00 0.00 C ATOM 205 O LEU A 11 3.227 -2.622 -2.228 1.00 0.00 O ATOM 206 CB LEU A 11 3.223 0.445 -0.964 1.00 0.00 C ATOM 207 CG LEU A 11 3.568 -0.109 0.426 1.00 0.00 C ATOM 208 CD1 LEU A 11 4.689 -1.138 0.334 1.00 0.00 C ATOM 209 CD2 LEU A 11 3.961 1.024 1.361 1.00 0.00 C ATOM 0 H LEU A 11 0.659 0.213 -0.742 1.00 0.00 H new ATOM 0 HA LEU A 11 2.603 -0.259 -2.877 1.00 0.00 H new ATOM 0 HB2 LEU A 11 4.154 0.623 -1.503 1.00 0.00 H new ATOM 0 HB3 LEU A 11 2.738 1.413 -0.837 1.00 0.00 H new ATOM 0 HG LEU A 11 2.684 -0.604 0.829 1.00 0.00 H new ATOM 0 HD11 LEU A 11 4.917 -1.517 1.330 1.00 0.00 H new ATOM 0 HD12 LEU A 11 4.374 -1.963 -0.305 1.00 0.00 H new ATOM 0 HD13 LEU A 11 5.578 -0.670 -0.089 1.00 0.00 H new ATOM 0 HD21 LEU A 11 4.203 0.618 2.343 1.00 0.00 H new ATOM 0 HD22 LEU A 11 4.831 1.543 0.958 1.00 0.00 H new ATOM 0 HD23 LEU A 11 3.131 1.725 1.453 1.00 0.00 H new ATOM 221 N LYS A 12 1.870 -2.350 -0.455 1.00 0.00 N ATOM 222 CA LYS A 12 1.955 -3.743 -0.044 1.00 0.00 C ATOM 223 C LYS A 12 1.365 -4.612 -1.147 1.00 0.00 C ATOM 224 O LYS A 12 2.034 -5.519 -1.681 1.00 0.00 O ATOM 225 CB LYS A 12 1.246 -3.932 1.318 1.00 0.00 C ATOM 226 CG LYS A 12 0.110 -4.954 1.358 1.00 0.00 C ATOM 227 CD LYS A 12 -1.251 -4.289 1.179 1.00 0.00 C ATOM 228 CE LYS A 12 -2.140 -5.055 0.204 1.00 0.00 C ATOM 229 NZ LYS A 12 -3.150 -5.919 0.887 1.00 0.00 N ATOM 0 H LYS A 12 1.281 -1.767 0.140 1.00 0.00 H new ATOM 0 HA LYS A 12 2.992 -4.047 0.101 1.00 0.00 H new ATOM 0 HB2 LYS A 12 1.994 -4.224 2.055 1.00 0.00 H new ATOM 0 HB3 LYS A 12 0.848 -2.967 1.633 1.00 0.00 H new ATOM 0 HG2 LYS A 12 0.259 -5.695 0.573 1.00 0.00 H new ATOM 0 HG3 LYS A 12 0.133 -5.487 2.308 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -1.750 -4.219 2.146 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -1.112 -3.270 0.818 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -2.656 -4.345 -0.443 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -1.515 -5.675 -0.438 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -3.396 -6.719 0.270 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -2.753 -6.279 1.778 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -4.004 -5.361 1.089 1.00 0.00 H new ATOM 243 N SER A 13 0.127 -4.282 -1.515 1.00 0.00 N ATOM 244 CA SER A 13 -0.571 -4.978 -2.587 1.00 0.00 C ATOM 245 C SER A 13 0.164 -4.772 -3.891 1.00 0.00 C ATOM 246 O SER A 13 0.427 -5.724 -4.625 1.00 0.00 O ATOM 247 CB SER A 13 -2.001 -4.456 -2.742 1.00 0.00 C ATOM 248 OG SER A 13 -2.953 -5.477 -2.511 1.00 0.00 O ATOM 0 H SER A 13 -0.412 -3.533 -1.082 1.00 0.00 H new ATOM 0 HA SER A 13 -0.606 -6.038 -2.334 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.168 -3.636 -2.043 1.00 0.00 H new ATOM 0 HB3 SER A 13 -2.135 -4.052 -3.745 1.00 0.00 H new ATOM 0 HG SER A 13 -3.856 -5.112 -2.616 1.00 0.00 H new ATOM 254 N LEU A 14 0.493 -3.511 -4.171 1.00 0.00 N ATOM 255 CA LEU A 14 1.204 -3.159 -5.388 1.00 0.00 C ATOM 256 C LEU A 14 2.142 -4.282 -5.805 1.00 0.00 C ATOM 257 O LEU A 14 2.036 -4.820 -6.907 1.00 0.00 O ATOM 258 CB LEU A 14 1.987 -1.863 -5.159 1.00 0.00 C ATOM 259 CG LEU A 14 3.341 -1.742 -5.866 1.00 0.00 C ATOM 260 CD1 LEU A 14 3.448 -0.413 -6.599 1.00 0.00 C ATOM 261 CD2 LEU A 14 4.478 -1.891 -4.866 1.00 0.00 C ATOM 0 H LEU A 14 0.275 -2.719 -3.567 1.00 0.00 H new ATOM 0 HA LEU A 14 0.484 -3.008 -6.192 1.00 0.00 H new ATOM 0 HB2 LEU A 14 1.362 -1.028 -5.476 1.00 0.00 H new ATOM 0 HB3 LEU A 14 2.152 -1.750 -4.087 1.00 0.00 H new ATOM 0 HG LEU A 14 3.417 -2.544 -6.600 1.00 0.00 H new ATOM 0 HD11 LEU A 14 4.417 -0.348 -7.094 1.00 0.00 H new ATOM 0 HD12 LEU A 14 2.655 -0.343 -7.343 1.00 0.00 H new ATOM 0 HD13 LEU A 14 3.349 0.405 -5.885 1.00 0.00 H new ATOM 0 HD21 LEU A 14 5.433 -1.803 -5.385 1.00 0.00 H new ATOM 0 HD22 LEU A 14 4.402 -1.110 -4.110 1.00 0.00 H new ATOM 0 HD23 LEU A 14 4.415 -2.868 -4.386 1.00 0.00 H new ATOM 273 N LYS A 15 3.064 -4.623 -4.916 1.00 0.00 N ATOM 274 CA LYS A 15 4.019 -5.671 -5.209 1.00 0.00 C ATOM 275 C LYS A 15 3.544 -7.050 -4.759 1.00 0.00 C ATOM 276 O LYS A 15 3.069 -7.844 -5.568 1.00 0.00 O ATOM 277 CB LYS A 15 5.371 -5.366 -4.565 1.00 0.00 C ATOM 278 CG LYS A 15 6.424 -6.426 -4.852 1.00 0.00 C ATOM 279 CD LYS A 15 7.505 -5.900 -5.781 1.00 0.00 C ATOM 280 CE LYS A 15 7.944 -6.952 -6.787 1.00 0.00 C ATOM 281 NZ LYS A 15 8.244 -8.257 -6.136 1.00 0.00 N ATOM 0 H LYS A 15 3.167 -4.192 -3.997 1.00 0.00 H new ATOM 0 HA LYS A 15 4.121 -5.695 -6.294 1.00 0.00 H new ATOM 0 HB2 LYS A 15 5.728 -4.401 -4.925 1.00 0.00 H new ATOM 0 HB3 LYS A 15 5.240 -5.275 -3.487 1.00 0.00 H new ATOM 0 HG2 LYS A 15 6.876 -6.755 -3.916 1.00 0.00 H new ATOM 0 HG3 LYS A 15 5.950 -7.299 -5.301 1.00 0.00 H new ATOM 0 HD2 LYS A 15 7.134 -5.023 -6.311 1.00 0.00 H new ATOM 0 HD3 LYS A 15 8.365 -5.578 -5.193 1.00 0.00 H new ATOM 0 HE2 LYS A 15 7.160 -7.090 -7.532 1.00 0.00 H new ATOM 0 HE3 LYS A 15 8.829 -6.600 -7.317 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 8.900 -8.800 -6.733 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 8.680 -8.089 -5.207 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 7.362 -8.794 -6.013 1.00 0.00 H new ATOM 295 N ARG A 16 3.711 -7.343 -3.471 1.00 0.00 N ATOM 296 CA ARG A 16 3.333 -8.642 -2.939 1.00 0.00 C ATOM 297 C ARG A 16 1.928 -8.648 -2.348 1.00 0.00 C ATOM 298 O ARG A 16 0.972 -9.095 -2.982 1.00 0.00 O ATOM 299 CB ARG A 16 4.378 -9.113 -1.919 1.00 0.00 C ATOM 300 CG ARG A 16 4.823 -10.550 -2.125 1.00 0.00 C ATOM 301 CD ARG A 16 3.646 -11.504 -2.052 1.00 0.00 C ATOM 302 NE ARG A 16 3.409 -11.959 -0.685 1.00 0.00 N ATOM 303 CZ ARG A 16 4.035 -13.002 -0.132 1.00 0.00 C ATOM 304 NH1 ARG A 16 4.869 -13.747 -0.854 1.00 0.00 N ATOM 305 NH2 ARG A 16 3.820 -13.309 1.140 1.00 0.00 N ATOM 0 H ARG A 16 4.104 -6.700 -2.783 1.00 0.00 H new ATOM 0 HA ARG A 16 3.310 -9.347 -3.770 1.00 0.00 H new ATOM 0 HB2 ARG A 16 5.249 -8.460 -1.976 1.00 0.00 H new ATOM 0 HB3 ARG A 16 3.966 -9.009 -0.915 1.00 0.00 H new ATOM 0 HG2 ARG A 16 5.313 -10.646 -3.094 1.00 0.00 H new ATOM 0 HG3 ARG A 16 5.559 -10.818 -1.367 1.00 0.00 H new ATOM 0 HD2 ARG A 16 2.752 -11.010 -2.432 1.00 0.00 H new ATOM 0 HD3 ARG A 16 3.833 -12.364 -2.695 1.00 0.00 H new ATOM 0 HE ARG A 16 2.727 -11.452 -0.120 1.00 0.00 H new ATOM 0 HH11 ARG A 16 5.033 -13.523 -1.835 1.00 0.00 H new ATOM 0 HH12 ARG A 16 5.344 -14.542 -0.426 1.00 0.00 H new ATOM 0 HH21 ARG A 16 3.176 -12.749 1.698 1.00 0.00 H new ATOM 0 HH22 ARG A 16 4.299 -14.106 1.560 1.00 0.00 H new ATOM 319 N LEU A 17 1.845 -8.152 -1.116 1.00 0.00 N ATOM 320 CA LEU A 17 0.606 -8.075 -0.339 1.00 0.00 C ATOM 321 C LEU A 17 0.947 -8.090 1.155 1.00 0.00 C ATOM 322 O LEU A 17 0.151 -7.670 1.993 1.00 0.00 O ATOM 323 CB LEU A 17 -0.360 -9.226 -0.686 1.00 0.00 C ATOM 324 CG LEU A 17 -1.050 -9.921 0.504 1.00 0.00 C ATOM 325 CD1 LEU A 17 -2.042 -8.986 1.183 1.00 0.00 C ATOM 326 CD2 LEU A 17 -1.747 -11.191 0.042 1.00 0.00 C ATOM 0 H LEU A 17 2.655 -7.783 -0.617 1.00 0.00 H new ATOM 0 HA LEU A 17 0.097 -7.145 -0.591 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -1.132 -8.836 -1.349 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.193 -9.979 -1.248 1.00 0.00 H new ATOM 0 HG LEU A 17 -0.284 -10.187 1.233 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -2.514 -9.502 2.019 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -1.518 -8.104 1.550 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -2.805 -8.682 0.466 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -2.230 -11.671 0.893 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -2.498 -10.942 -0.708 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -1.014 -11.872 -0.391 1.00 0.00 H new ATOM 338 N GLY A 18 2.149 -8.578 1.469 1.00 0.00 N ATOM 339 CA GLY A 18 2.599 -8.646 2.846 1.00 0.00 C ATOM 340 C GLY A 18 4.099 -8.856 2.942 1.00 0.00 C ATOM 341 O GLY A 18 4.783 -8.134 3.664 1.00 99.99 O ATOM 0 H GLY A 18 2.820 -8.929 0.786 1.00 0.00 H new ATOM 0 HA2 GLY A 18 2.328 -7.725 3.362 1.00 0.00 H new ATOM 0 HA3 GLY A 18 2.085 -9.461 3.356 1.00 0.00 H new TER 345 GLY A 18