USER MOD reduce.3.24.130724 H: found=0, std=0, add=270, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 225 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 ARG N :NH3+ -112:sc= 0.0381 (180deg=-0.11) USER MOD Single : A 9 LYS NZ :NH3+ 130:sc= 0.841 (180deg=-0.73) USER MOD Single : A 12 HIS : no HD1:sc= -2.29! C(o=-2.3!,f=-1.7!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= -1.11! USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -10.464 5.305 -6.213 1.00 0.00 N ATOM 2 CA ARG A 1 -9.625 5.989 -5.244 1.00 0.00 C ATOM 3 C ARG A 1 -9.838 5.400 -3.848 1.00 0.00 C ATOM 4 O ARG A 1 -10.944 4.983 -3.508 1.00 0.00 O ATOM 5 CB ARG A 1 -9.934 7.488 -5.209 1.00 0.00 C ATOM 6 CG ARG A 1 -9.442 8.180 -6.483 1.00 0.00 C ATOM 7 CD ARG A 1 -10.508 9.128 -7.038 1.00 0.00 C ATOM 8 NE ARG A 1 -9.964 10.500 -7.130 1.00 0.00 N ATOM 9 CZ ARG A 1 -10.668 11.559 -7.551 1.00 0.00 C ATOM 10 NH1 ARG A 1 -11.946 11.412 -7.919 1.00 0.00 N ATOM 11 NH2 ARG A 1 -10.092 12.769 -7.604 1.00 0.00 N ATOM 0 H1 ARG A 1 -9.866 4.756 -6.863 1.00 0.00 H new ATOM 0 H2 ARG A 1 -11.116 4.664 -5.717 1.00 0.00 H new ATOM 0 H3 ARG A 1 -11.011 6.005 -6.754 1.00 0.00 H new ATOM 0 HA ARG A 1 -8.587 5.850 -5.547 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -11.008 7.639 -5.101 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -9.459 7.941 -4.339 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -8.530 8.737 -6.269 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -9.190 7.431 -7.234 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -10.831 8.789 -8.022 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -11.387 9.118 -6.393 1.00 0.00 H new ATOM 0 HE ARG A 1 -8.993 10.649 -6.856 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -12.386 10.492 -7.879 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -12.481 12.219 -8.239 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -9.118 12.883 -7.324 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -10.628 13.575 -7.925 1.00 0.00 H new ATOM 22 N GLY A 2 -8.758 5.383 -3.079 1.00 0.00 N ATOM 23 CA GLY A 2 -8.814 4.851 -1.726 1.00 0.00 C ATOM 24 C GLY A 2 -8.734 5.974 -0.691 1.00 0.00 C ATOM 25 O GLY A 2 -8.152 7.025 -0.954 1.00 0.00 O ATOM 0 H GLY A 2 -7.842 5.728 -3.365 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -9.739 4.291 -1.590 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -7.993 4.151 -1.572 1.00 0.00 H new ATOM 29 N LEU A 3 -9.328 5.713 0.464 1.00 0.00 N ATOM 30 CA LEU A 3 -9.335 6.691 1.539 1.00 0.00 C ATOM 31 C LEU A 3 -9.481 5.964 2.879 1.00 0.00 C ATOM 32 O LEU A 3 -10.570 5.922 3.448 1.00 0.00 O ATOM 33 CB LEU A 3 -10.407 7.753 1.294 1.00 0.00 C ATOM 34 CG LEU A 3 -10.134 8.731 0.151 1.00 0.00 C ATOM 35 CD1 LEU A 3 -11.307 9.693 -0.042 1.00 0.00 C ATOM 36 CD2 LEU A 3 -8.813 9.474 0.367 1.00 0.00 C ATOM 0 H LEU A 3 -9.808 4.839 0.679 1.00 0.00 H new ATOM 0 HA LEU A 3 -8.389 7.232 1.569 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -11.352 7.247 1.095 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -10.539 8.326 2.212 1.00 0.00 H new ATOM 0 HG LEU A 3 -10.034 8.157 -0.770 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -11.086 10.377 -0.861 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -12.208 9.126 -0.276 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -11.465 10.263 0.874 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -8.644 10.163 -0.460 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -8.859 10.033 1.301 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -7.995 8.755 0.414 1.00 0.00 H new ATOM 47 N ARG A 4 -8.369 5.416 3.344 1.00 0.00 N ATOM 48 CA ARG A 4 -8.359 4.694 4.605 1.00 0.00 C ATOM 49 C ARG A 4 -9.695 3.980 4.817 1.00 0.00 C ATOM 50 O ARG A 4 -10.616 4.538 5.410 1.00 0.00 O ATOM 51 CB ARG A 4 -8.105 5.644 5.779 1.00 0.00 C ATOM 52 CG ARG A 4 -8.554 7.067 5.441 1.00 0.00 C ATOM 53 CD ARG A 4 -7.587 7.727 4.456 1.00 0.00 C ATOM 54 NE ARG A 4 -7.005 8.946 5.061 1.00 0.00 N ATOM 55 CZ ARG A 4 -6.052 9.690 4.482 1.00 0.00 C ATOM 56 NH1 ARG A 4 -5.570 9.344 3.280 1.00 0.00 N ATOM 57 NH2 ARG A 4 -5.584 10.780 5.104 1.00 0.00 N ATOM 0 H ARG A 4 -7.467 5.457 2.870 1.00 0.00 H new ATOM 0 HA ARG A 4 -7.554 3.961 4.563 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -8.640 5.290 6.660 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -7.044 5.643 6.029 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -9.556 7.044 5.012 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -8.611 7.661 6.353 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -6.794 7.029 4.189 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -8.111 7.982 3.535 1.00 0.00 H new ATOM 0 HE ARG A 4 -7.350 9.238 5.975 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -5.928 8.515 2.806 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -4.845 9.910 2.839 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -5.953 11.044 6.018 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -4.859 11.346 4.664 1.00 0.00 H new ATOM 68 N ARG A 5 -9.758 2.753 4.319 1.00 0.00 N ATOM 69 CA ARG A 5 -10.966 1.954 4.446 1.00 0.00 C ATOM 70 C ARG A 5 -10.706 0.521 3.976 1.00 0.00 C ATOM 71 O ARG A 5 -11.245 -0.428 4.543 1.00 0.00 O ATOM 72 CB ARG A 5 -12.110 2.553 3.628 1.00 0.00 C ATOM 73 CG ARG A 5 -13.159 3.195 4.539 1.00 0.00 C ATOM 74 CD ARG A 5 -14.483 2.432 4.474 1.00 0.00 C ATOM 75 NE ARG A 5 -15.541 3.193 5.172 1.00 0.00 N ATOM 76 CZ ARG A 5 -16.768 2.718 5.427 1.00 0.00 C ATOM 77 NH1 ARG A 5 -17.098 1.477 5.040 1.00 0.00 N ATOM 78 NH2 ARG A 5 -17.664 3.480 6.066 1.00 0.00 N ATOM 0 H ARG A 5 -8.992 2.293 3.827 1.00 0.00 H new ATOM 0 HA ARG A 5 -11.252 1.948 5.498 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -11.716 3.300 2.938 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -12.576 1.775 3.023 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -12.794 3.210 5.566 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -13.318 4.232 4.242 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -14.767 2.268 3.434 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -14.369 1.449 4.932 1.00 0.00 H new ATOM 0 HE ARG A 5 -15.323 4.141 5.479 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -16.416 0.896 4.553 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -18.031 1.114 5.233 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -17.413 4.424 6.360 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -18.597 3.117 6.259 1.00 0.00 H new ATOM 89 N LEU A 6 -9.881 0.411 2.945 1.00 0.00 N ATOM 90 CA LEU A 6 -9.545 -0.889 2.392 1.00 0.00 C ATOM 91 C LEU A 6 -8.652 -1.643 3.380 1.00 0.00 C ATOM 92 O LEU A 6 -8.331 -2.811 3.167 1.00 0.00 O ATOM 93 CB LEU A 6 -8.929 -0.738 1.000 1.00 0.00 C ATOM 94 CG LEU A 6 -9.864 -0.212 -0.094 1.00 0.00 C ATOM 95 CD1 LEU A 6 -9.075 0.497 -1.195 1.00 0.00 C ATOM 96 CD2 LEU A 6 -10.742 -1.336 -0.650 1.00 0.00 C ATOM 0 H LEU A 6 -9.436 1.201 2.478 1.00 0.00 H new ATOM 0 HA LEU A 6 -10.446 -1.487 2.253 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -8.074 -0.066 1.074 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -8.545 -1.709 0.687 1.00 0.00 H new ATOM 0 HG LEU A 6 -10.530 0.527 0.351 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -9.762 0.861 -1.959 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -8.530 1.338 -0.768 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -8.370 -0.202 -1.645 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -11.397 -0.937 -1.425 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -10.110 -2.115 -1.075 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -11.346 -1.757 0.154 1.00 0.00 H new ATOM 107 N GLY A 7 -8.274 -0.944 4.440 1.00 0.00 N ATOM 108 CA GLY A 7 -7.425 -1.531 5.462 1.00 0.00 C ATOM 109 C GLY A 7 -6.064 -1.925 4.883 1.00 0.00 C ATOM 110 O GLY A 7 -5.353 -2.744 5.461 1.00 0.00 O ATOM 0 H GLY A 7 -8.541 0.025 4.613 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -7.286 -0.820 6.277 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.913 -2.409 5.885 1.00 0.00 H new ATOM 114 N ARG A 8 -5.742 -1.322 3.747 1.00 0.00 N ATOM 115 CA ARG A 8 -4.481 -1.601 3.083 1.00 0.00 C ATOM 116 C ARG A 8 -4.066 -0.411 2.213 1.00 0.00 C ATOM 117 O ARG A 8 -3.578 -0.593 1.099 1.00 0.00 O ATOM 118 CB ARG A 8 -4.582 -2.851 2.209 1.00 0.00 C ATOM 119 CG ARG A 8 -5.596 -2.654 1.082 1.00 0.00 C ATOM 120 CD ARG A 8 -5.371 -3.665 -0.044 1.00 0.00 C ATOM 121 NE ARG A 8 -6.041 -4.943 0.283 1.00 0.00 N ATOM 122 CZ ARG A 8 -7.347 -5.176 0.094 1.00 0.00 C ATOM 123 NH1 ARG A 8 -8.132 -4.218 -0.419 1.00 0.00 N ATOM 124 NH2 ARG A 8 -7.870 -6.367 0.419 1.00 0.00 N ATOM 0 H ARG A 8 -6.333 -0.641 3.270 1.00 0.00 H new ATOM 0 HA ARG A 8 -3.731 -1.772 3.855 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -3.604 -3.083 1.786 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -4.875 -3.704 2.821 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -6.607 -2.762 1.475 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -5.514 -1.641 0.687 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -5.761 -3.270 -0.982 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -4.303 -3.831 -0.187 1.00 0.00 H new ATOM 0 HE ARG A 8 -5.473 -5.693 0.677 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -7.735 -3.311 -0.666 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -9.126 -4.396 -0.563 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -7.274 -7.096 0.810 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -8.864 -6.544 0.275 1.00 0.00 H new ATOM 135 N LYS A 9 -4.274 0.779 2.755 1.00 0.00 N ATOM 136 CA LYS A 9 -3.927 1.997 2.044 1.00 0.00 C ATOM 137 C LYS A 9 -3.019 2.857 2.923 1.00 0.00 C ATOM 138 O LYS A 9 -1.985 3.345 2.467 1.00 0.00 O ATOM 139 CB LYS A 9 -5.191 2.721 1.573 1.00 0.00 C ATOM 140 CG LYS A 9 -4.838 3.952 0.735 1.00 0.00 C ATOM 141 CD LYS A 9 -6.004 4.351 -0.169 1.00 0.00 C ATOM 142 CE LYS A 9 -5.690 5.640 -0.934 1.00 0.00 C ATOM 143 NZ LYS A 9 -5.731 6.806 -0.024 1.00 0.00 N ATOM 0 H LYS A 9 -4.679 0.926 3.680 1.00 0.00 H new ATOM 0 HA LYS A 9 -3.365 1.762 1.140 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -5.806 2.040 0.985 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -5.785 3.022 2.436 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -4.582 4.783 1.392 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -3.957 3.743 0.128 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -6.213 3.547 -0.875 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -6.903 4.490 0.431 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -4.705 5.565 -1.395 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -6.410 5.776 -1.741 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -4.865 7.370 -0.143 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -6.560 7.392 -0.248 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -5.796 6.476 0.960 1.00 0.00 H new ATOM 153 N ILE A 10 -3.435 3.017 4.171 1.00 0.00 N ATOM 154 CA ILE A 10 -2.671 3.809 5.119 1.00 0.00 C ATOM 155 C ILE A 10 -1.235 3.283 5.177 1.00 0.00 C ATOM 156 O ILE A 10 -0.288 4.025 4.926 1.00 0.00 O ATOM 157 CB ILE A 10 -3.370 3.838 6.480 1.00 0.00 C ATOM 158 CG1 ILE A 10 -4.828 4.284 6.338 1.00 0.00 C ATOM 159 CG2 ILE A 10 -2.599 4.707 7.475 1.00 0.00 C ATOM 160 CD1 ILE A 10 -5.632 3.931 7.590 1.00 0.00 C ATOM 0 H ILE A 10 -4.292 2.611 4.547 1.00 0.00 H new ATOM 0 HA ILE A 10 -2.618 4.847 4.791 1.00 0.00 H new ATOM 0 HB ILE A 10 -3.380 2.824 6.880 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -4.868 5.360 6.167 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -5.275 3.806 5.467 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -3.118 4.710 8.434 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.595 4.305 7.607 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.535 5.726 7.094 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -6.664 4.258 7.464 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -5.610 2.852 7.745 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -5.196 4.431 8.455 1.00 0.00 H new ATOM 171 N ALA A 11 -1.120 2.005 5.511 1.00 0.00 N ATOM 172 CA ALA A 11 0.185 1.373 5.605 1.00 0.00 C ATOM 173 C ALA A 11 0.601 0.866 4.222 1.00 0.00 C ATOM 174 O ALA A 11 0.616 1.628 3.257 1.00 0.00 O ATOM 175 CB ALA A 11 0.134 0.253 6.646 1.00 0.00 C ATOM 0 H ALA A 11 -1.908 1.392 5.719 1.00 0.00 H new ATOM 0 HA ALA A 11 0.938 2.090 5.933 1.00 0.00 H new ATOM 0 HB1 ALA A 11 1.112 -0.222 6.718 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.139 0.670 7.616 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.608 -0.488 6.348 1.00 0.00 H new ATOM 181 N HIS A 12 0.929 -0.417 4.172 1.00 0.00 N ATOM 182 CA HIS A 12 1.344 -1.035 2.924 1.00 0.00 C ATOM 183 C HIS A 12 2.376 -0.144 2.229 1.00 0.00 C ATOM 184 O HIS A 12 2.048 0.950 1.771 1.00 0.00 O ATOM 185 CB HIS A 12 0.133 -1.341 2.039 1.00 0.00 C ATOM 186 CG HIS A 12 -0.248 -2.802 2.006 1.00 0.00 C ATOM 187 ND1 HIS A 12 0.426 -3.771 2.731 1.00 0.00 N ATOM 188 CD2 HIS A 12 -1.240 -3.448 1.328 1.00 0.00 C ATOM 189 CE1 HIS A 12 -0.143 -4.942 2.492 1.00 0.00 C ATOM 190 NE2 HIS A 12 -1.175 -4.742 1.623 1.00 0.00 N ATOM 0 H HIS A 12 0.916 -1.045 4.975 1.00 0.00 H new ATOM 0 HA HIS A 12 1.821 -1.993 3.130 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -0.719 -0.761 2.394 1.00 0.00 H new ATOM 0 HB3 HIS A 12 0.345 -1.008 1.023 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -1.956 -2.986 0.664 1.00 0.00 H new ATOM 0 HE1 HIS A 12 0.158 -5.891 2.912 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -1.795 -5.466 1.260 1.00 0.00 H new ATOM 197 N GLY A 13 3.601 -0.644 2.172 1.00 0.00 N ATOM 198 CA GLY A 13 4.682 0.094 1.542 1.00 0.00 C ATOM 199 C GLY A 13 5.522 0.835 2.584 1.00 0.00 C ATOM 200 O GLY A 13 6.520 1.467 2.245 1.00 0.00 O ATOM 0 H GLY A 13 3.869 -1.552 2.552 1.00 0.00 H new ATOM 0 HA2 GLY A 13 5.316 -0.592 0.980 1.00 0.00 H new ATOM 0 HA3 GLY A 13 4.272 0.807 0.827 1.00 0.00 H new ATOM 204 N VAL A 14 5.086 0.731 3.831 1.00 0.00 N ATOM 205 CA VAL A 14 5.785 1.384 4.925 1.00 0.00 C ATOM 206 C VAL A 14 5.922 0.404 6.093 1.00 0.00 C ATOM 207 O VAL A 14 6.994 0.281 6.681 1.00 0.00 O ATOM 208 CB VAL A 14 5.064 2.675 5.310 1.00 0.00 C ATOM 209 CG1 VAL A 14 3.912 2.395 6.277 1.00 0.00 C ATOM 210 CG2 VAL A 14 6.041 3.694 5.900 1.00 0.00 C ATOM 0 H VAL A 14 4.258 0.204 4.108 1.00 0.00 H new ATOM 0 HA VAL A 14 6.792 1.669 4.619 1.00 0.00 H new ATOM 0 HB VAL A 14 4.640 3.104 4.402 1.00 0.00 H new ATOM 0 HG11 VAL A 14 3.417 3.331 6.534 1.00 0.00 H new ATOM 0 HG12 VAL A 14 3.195 1.723 5.804 1.00 0.00 H new ATOM 0 HG13 VAL A 14 4.302 1.930 7.183 1.00 0.00 H new ATOM 0 HG21 VAL A 14 5.502 4.603 6.165 1.00 0.00 H new ATOM 0 HG22 VAL A 14 6.508 3.276 6.792 1.00 0.00 H new ATOM 0 HG23 VAL A 14 6.810 3.930 5.164 1.00 0.00 H new ATOM 220 N LYS A 15 4.820 -0.266 6.394 1.00 0.00 N ATOM 221 CA LYS A 15 4.804 -1.229 7.481 1.00 0.00 C ATOM 222 C LYS A 15 5.649 -2.443 7.093 1.00 0.00 C ATOM 223 O LYS A 15 6.238 -3.096 7.956 1.00 0.00 O ATOM 224 CB LYS A 15 3.364 -1.580 7.864 1.00 0.00 C ATOM 225 CG LYS A 15 2.914 -0.786 9.092 1.00 0.00 C ATOM 226 CD LYS A 15 1.552 -1.272 9.591 1.00 0.00 C ATOM 227 CE LYS A 15 0.918 -0.250 10.537 1.00 0.00 C ATOM 228 NZ LYS A 15 -0.301 -0.809 11.162 1.00 0.00 N ATOM 0 H LYS A 15 3.932 -0.161 5.904 1.00 0.00 H new ATOM 0 HA LYS A 15 5.253 -0.800 8.377 1.00 0.00 H new ATOM 0 HB2 LYS A 15 2.699 -1.369 7.026 1.00 0.00 H new ATOM 0 HB3 LYS A 15 3.289 -2.648 8.069 1.00 0.00 H new ATOM 0 HG2 LYS A 15 3.654 -0.888 9.886 1.00 0.00 H new ATOM 0 HG3 LYS A 15 2.857 0.274 8.843 1.00 0.00 H new ATOM 0 HD2 LYS A 15 0.891 -1.446 8.742 1.00 0.00 H new ATOM 0 HD3 LYS A 15 1.668 -2.226 10.106 1.00 0.00 H new ATOM 0 HE2 LYS A 15 1.633 0.032 11.310 1.00 0.00 H new ATOM 0 HE3 LYS A 15 0.668 0.657 9.987 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -0.719 -0.103 11.801 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -0.989 -1.056 10.422 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -0.054 -1.662 11.703 1.00 0.00 H new ATOM 238 N LYS A 16 5.684 -2.712 5.797 1.00 0.00 N ATOM 239 CA LYS A 16 6.449 -3.836 5.284 1.00 0.00 C ATOM 240 C LYS A 16 7.640 -3.313 4.481 1.00 0.00 C ATOM 241 O LYS A 16 8.718 -3.906 4.503 1.00 0.00 O ATOM 242 CB LYS A 16 5.543 -4.785 4.497 1.00 0.00 C ATOM 243 CG LYS A 16 4.170 -4.156 4.252 1.00 0.00 C ATOM 244 CD LYS A 16 3.405 -3.981 5.566 1.00 0.00 C ATOM 245 CE LYS A 16 2.126 -4.821 5.571 1.00 0.00 C ATOM 246 NZ LYS A 16 2.008 -5.576 6.839 1.00 0.00 N ATOM 0 H LYS A 16 5.194 -2.170 5.085 1.00 0.00 H new ATOM 0 HA LYS A 16 6.855 -4.428 6.105 1.00 0.00 H new ATOM 0 HB2 LYS A 16 6.010 -5.031 3.543 1.00 0.00 H new ATOM 0 HB3 LYS A 16 5.426 -5.720 5.045 1.00 0.00 H new ATOM 0 HG2 LYS A 16 4.291 -3.188 3.766 1.00 0.00 H new ATOM 0 HG3 LYS A 16 3.594 -4.784 3.573 1.00 0.00 H new ATOM 0 HD2 LYS A 16 4.040 -4.273 6.402 1.00 0.00 H new ATOM 0 HD3 LYS A 16 3.155 -2.930 5.708 1.00 0.00 H new ATOM 0 HE2 LYS A 16 1.258 -4.174 5.444 1.00 0.00 H new ATOM 0 HE3 LYS A 16 2.134 -5.512 4.728 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.135 -6.141 6.827 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 2.828 -6.207 6.945 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 1.978 -4.911 7.638 1.00 0.00 H new ATOM 256 N TYR A 17 7.407 -2.207 3.788 1.00 0.00 N ATOM 257 CA TYR A 17 8.447 -1.598 2.977 1.00 0.00 C ATOM 258 C TYR A 17 9.283 -0.618 3.804 1.00 0.00 C ATOM 259 O TYR A 17 10.413 -0.925 4.181 1.00 0.00 O ATOM 260 CB TYR A 17 7.724 -0.826 1.873 1.00 0.00 C ATOM 261 CG TYR A 17 7.436 -1.655 0.620 1.00 0.00 C ATOM 262 CD1 TYR A 17 6.502 -2.670 0.663 1.00 0.00 C ATOM 263 CD2 TYR A 17 8.110 -1.386 -0.554 1.00 0.00 C ATOM 264 CE1 TYR A 17 6.231 -3.450 -0.515 1.00 0.00 C ATOM 265 CE2 TYR A 17 7.838 -2.168 -1.734 1.00 0.00 C ATOM 266 CZ TYR A 17 6.913 -3.160 -1.656 1.00 0.00 C ATOM 267 OH TYR A 17 6.657 -3.897 -2.771 1.00 0.00 O ATOM 0 H TYR A 17 6.512 -1.717 3.772 1.00 0.00 H new ATOM 0 HA TYR A 17 9.121 -2.359 2.582 1.00 0.00 H new ATOM 0 HB2 TYR A 17 6.783 -0.444 2.268 1.00 0.00 H new ATOM 0 HB3 TYR A 17 8.327 0.038 1.594 1.00 0.00 H new ATOM 0 HD1 TYR A 17 5.974 -2.879 1.582 1.00 0.00 H new ATOM 0 HD2 TYR A 17 8.840 -0.591 -0.589 1.00 0.00 H new ATOM 0 HE1 TYR A 17 5.503 -4.247 -0.494 1.00 0.00 H new ATOM 0 HE2 TYR A 17 8.358 -1.970 -2.660 1.00 0.00 H new ATOM 0 HH TYR A 17 7.216 -3.577 -3.510 1.00 0.00 H new ATOM 276 N GLY A 18 8.693 0.539 4.064 1.00 0.00 N ATOM 277 CA GLY A 18 9.370 1.565 4.840 1.00 0.00 C ATOM 278 C GLY A 18 9.464 2.875 4.054 1.00 0.00 C ATOM 279 O GLY A 18 9.217 3.949 4.599 1.00 0.00 O ATOM 0 H GLY A 18 7.755 0.789 3.752 1.00 0.00 H new ATOM 0 HA2 GLY A 18 8.832 1.734 5.773 1.00 0.00 H new ATOM 0 HA3 GLY A 18 10.370 1.224 5.106 1.00 0.00 H new ATOM 283 N PRO A 19 9.832 2.737 2.751 1.00 0.00 N ATOM 284 CA PRO A 19 9.961 3.897 1.884 1.00 0.00 C ATOM 285 C PRO A 19 8.587 4.433 1.477 1.00 0.00 C ATOM 286 O PRO A 19 8.412 5.640 1.314 1.00 0.00 O ATOM 287 CB PRO A 19 10.785 3.413 0.703 1.00 0.00 C ATOM 288 CG PRO A 19 10.691 1.896 0.721 1.00 0.00 C ATOM 289 CD PRO A 19 10.131 1.481 2.073 1.00 0.00 C ATOM 0 HA PRO A 19 10.449 4.739 2.375 1.00 0.00 H new ATOM 0 HB2 PRO A 19 10.400 3.817 -0.233 1.00 0.00 H new ATOM 0 HB3 PRO A 19 11.821 3.741 0.789 1.00 0.00 H new ATOM 0 HG2 PRO A 19 10.046 1.544 -0.084 1.00 0.00 H new ATOM 0 HG3 PRO A 19 11.673 1.450 0.561 1.00 0.00 H new ATOM 0 HD2 PRO A 19 9.236 0.869 1.960 1.00 0.00 H new ATOM 0 HD3 PRO A 19 10.853 0.889 2.636 1.00 0.00 H new ATOM 294 N THR A 20 7.648 3.510 1.324 1.00 0.00 N ATOM 295 CA THR A 20 6.296 3.874 0.939 1.00 0.00 C ATOM 296 C THR A 20 6.323 4.858 -0.233 1.00 0.00 C ATOM 297 O THR A 20 6.063 4.478 -1.374 1.00 0.00 O ATOM 298 CB THR A 20 5.584 4.424 2.177 1.00 0.00 C ATOM 299 OG1 THR A 20 4.878 5.563 1.693 1.00 0.00 O ATOM 300 CG2 THR A 20 6.559 4.998 3.207 1.00 0.00 C ATOM 0 H THR A 20 7.798 2.510 1.460 1.00 0.00 H new ATOM 0 HA THR A 20 5.739 3.007 0.583 1.00 0.00 H new ATOM 0 HB THR A 20 4.994 3.632 2.639 1.00 0.00 H new ATOM 0 HG1 THR A 20 4.386 5.981 2.431 1.00 0.00 H new ATOM 0 HG21 THR A 20 6.002 5.374 4.065 1.00 0.00 H new ATOM 0 HG22 THR A 20 7.245 4.216 3.534 1.00 0.00 H new ATOM 0 HG23 THR A 20 7.126 5.813 2.757 1.00 0.00 H new ATOM 308 N VAL A 21 6.639 6.105 0.089 1.00 0.00 N ATOM 309 CA VAL A 21 6.703 7.146 -0.923 1.00 0.00 C ATOM 310 C VAL A 21 7.594 6.676 -2.076 1.00 0.00 C ATOM 311 O VAL A 21 7.994 5.514 -2.122 1.00 0.00 O ATOM 312 CB VAL A 21 7.179 8.457 -0.296 1.00 0.00 C ATOM 313 CG1 VAL A 21 6.756 8.547 1.172 1.00 0.00 C ATOM 314 CG2 VAL A 21 8.695 8.616 -0.441 1.00 0.00 C ATOM 0 H VAL A 21 6.853 6.417 1.036 1.00 0.00 H new ATOM 0 HA VAL A 21 5.713 7.340 -1.335 1.00 0.00 H new ATOM 0 HB VAL A 21 6.704 9.278 -0.833 1.00 0.00 H new ATOM 0 HG11 VAL A 21 7.107 9.489 1.595 1.00 0.00 H new ATOM 0 HG12 VAL A 21 5.669 8.501 1.241 1.00 0.00 H new ATOM 0 HG13 VAL A 21 7.190 7.716 1.727 1.00 0.00 H new ATOM 0 HG21 VAL A 21 9.007 9.556 0.013 1.00 0.00 H new ATOM 0 HG22 VAL A 21 9.197 7.787 0.058 1.00 0.00 H new ATOM 0 HG23 VAL A 21 8.961 8.618 -1.498 1.00 0.00 H new ATOM 324 N LEU A 22 7.876 7.603 -2.980 1.00 0.00 N ATOM 325 CA LEU A 22 8.710 7.300 -4.130 1.00 0.00 C ATOM 326 C LEU A 22 7.819 7.016 -5.340 1.00 0.00 C ATOM 327 O LEU A 22 7.647 7.876 -6.203 1.00 0.00 O ATOM 328 CB LEU A 22 9.681 6.164 -3.800 1.00 0.00 C ATOM 329 CG LEU A 22 10.968 6.121 -4.627 1.00 0.00 C ATOM 330 CD1 LEU A 22 10.667 5.809 -6.094 1.00 0.00 C ATOM 331 CD2 LEU A 22 11.766 7.418 -4.469 1.00 0.00 C ATOM 0 H LEU A 22 7.541 8.566 -2.939 1.00 0.00 H new ATOM 0 HA LEU A 22 9.332 8.157 -4.387 1.00 0.00 H new ATOM 0 HB2 LEU A 22 9.952 6.238 -2.747 1.00 0.00 H new ATOM 0 HB3 LEU A 22 9.158 5.216 -3.929 1.00 0.00 H new ATOM 0 HG LEU A 22 11.591 5.311 -4.247 1.00 0.00 H new ATOM 0 HD11 LEU A 22 11.599 5.784 -6.659 1.00 0.00 H new ATOM 0 HD12 LEU A 22 10.173 4.840 -6.166 1.00 0.00 H new ATOM 0 HD13 LEU A 22 10.014 6.580 -6.503 1.00 0.00 H new ATOM 0 HD21 LEU A 22 12.676 7.361 -5.067 1.00 0.00 H new ATOM 0 HD22 LEU A 22 11.162 8.260 -4.807 1.00 0.00 H new ATOM 0 HD23 LEU A 22 12.029 7.558 -3.421 1.00 0.00 H new ATOM 342 N ARG A 23 7.277 5.807 -5.364 1.00 0.00 N ATOM 343 CA ARG A 23 6.408 5.401 -6.456 1.00 0.00 C ATOM 344 C ARG A 23 4.993 5.941 -6.240 1.00 0.00 C ATOM 345 O ARG A 23 4.065 5.569 -6.955 1.00 0.00 O ATOM 346 CB ARG A 23 6.352 3.875 -6.574 1.00 0.00 C ATOM 347 CG ARG A 23 5.779 3.249 -5.301 1.00 0.00 C ATOM 348 CD ARG A 23 5.285 1.824 -5.564 1.00 0.00 C ATOM 349 NE ARG A 23 6.397 0.863 -5.393 1.00 0.00 N ATOM 350 CZ ARG A 23 7.272 0.546 -6.357 1.00 0.00 C ATOM 351 NH1 ARG A 23 7.169 1.111 -7.568 1.00 0.00 N ATOM 352 NH2 ARG A 23 8.249 -0.337 -6.112 1.00 0.00 N ATOM 0 H ARG A 23 7.422 5.097 -4.646 1.00 0.00 H new ATOM 0 HA ARG A 23 6.819 5.813 -7.378 1.00 0.00 H new ATOM 0 HB2 ARG A 23 5.738 3.595 -7.430 1.00 0.00 H new ATOM 0 HB3 ARG A 23 7.353 3.484 -6.758 1.00 0.00 H new ATOM 0 HG2 ARG A 23 6.542 3.235 -4.523 1.00 0.00 H new ATOM 0 HG3 ARG A 23 4.956 3.860 -4.930 1.00 0.00 H new ATOM 0 HD2 ARG A 23 4.473 1.579 -4.879 1.00 0.00 H new ATOM 0 HD3 ARG A 23 4.882 1.751 -6.574 1.00 0.00 H new ATOM 0 HE ARG A 23 6.504 0.413 -4.484 1.00 0.00 H new ATOM 0 HH11 ARG A 23 6.424 1.782 -7.756 1.00 0.00 H new ATOM 0 HH12 ARG A 23 7.835 0.870 -8.302 1.00 0.00 H new ATOM 0 HH21 ARG A 23 8.327 -0.769 -5.191 1.00 0.00 H new ATOM 0 HH22 ARG A 23 8.915 -0.578 -6.846 1.00 0.00 H new ATOM 363 N ILE A 24 4.874 6.814 -5.248 1.00 0.00 N ATOM 364 CA ILE A 24 3.588 7.410 -4.927 1.00 0.00 C ATOM 365 C ILE A 24 3.754 8.924 -4.790 1.00 0.00 C ATOM 366 O ILE A 24 2.940 9.691 -5.305 1.00 0.00 O ATOM 367 CB ILE A 24 2.981 6.742 -3.692 1.00 0.00 C ATOM 368 CG1 ILE A 24 4.058 6.430 -2.652 1.00 0.00 C ATOM 369 CG2 ILE A 24 2.179 5.498 -4.079 1.00 0.00 C ATOM 370 CD1 ILE A 24 3.483 6.478 -1.235 1.00 0.00 C ATOM 0 H ILE A 24 5.647 7.122 -4.657 1.00 0.00 H new ATOM 0 HA ILE A 24 2.876 7.239 -5.734 1.00 0.00 H new ATOM 0 HB ILE A 24 2.284 7.443 -3.233 1.00 0.00 H new ATOM 0 HG12 ILE A 24 4.479 5.443 -2.844 1.00 0.00 H new ATOM 0 HG13 ILE A 24 4.874 7.147 -2.742 1.00 0.00 H new ATOM 0 HG21 ILE A 24 1.759 5.043 -3.182 1.00 0.00 H new ATOM 0 HG22 ILE A 24 1.372 5.781 -4.755 1.00 0.00 H new ATOM 0 HG23 ILE A 24 2.834 4.783 -4.576 1.00 0.00 H new ATOM 0 HD11 ILE A 24 4.270 6.252 -0.515 1.00 0.00 H new ATOM 0 HD12 ILE A 24 3.085 7.473 -1.037 1.00 0.00 H new ATOM 0 HD13 ILE A 24 2.684 5.742 -1.141 1.00 0.00 H new ATOM 381 N ILE A 25 4.812 9.310 -4.092 1.00 0.00 N ATOM 382 CA ILE A 25 5.095 10.721 -3.879 1.00 0.00 C ATOM 383 C ILE A 25 6.341 11.111 -4.677 1.00 0.00 C ATOM 384 O ILE A 25 6.523 12.279 -5.016 1.00 0.00 O ATOM 385 CB ILE A 25 5.200 11.025 -2.383 1.00 0.00 C ATOM 386 CG1 ILE A 25 4.579 9.905 -1.551 1.00 0.00 C ATOM 387 CG2 ILE A 25 4.589 12.389 -2.060 1.00 0.00 C ATOM 388 CD1 ILE A 25 4.627 10.239 -0.057 1.00 0.00 C ATOM 0 H ILE A 25 5.484 8.671 -3.667 1.00 0.00 H new ATOM 0 HA ILE A 25 4.275 11.336 -4.248 1.00 0.00 H new ATOM 0 HB ILE A 25 6.256 11.073 -2.116 1.00 0.00 H new ATOM 0 HG12 ILE A 25 3.545 9.749 -1.859 1.00 0.00 H new ATOM 0 HG13 ILE A 25 5.111 8.972 -1.736 1.00 0.00 H new ATOM 0 HG21 ILE A 25 4.676 12.582 -0.991 1.00 0.00 H new ATOM 0 HG22 ILE A 25 5.118 13.165 -2.613 1.00 0.00 H new ATOM 0 HG23 ILE A 25 3.537 12.393 -2.345 1.00 0.00 H new ATOM 0 HD11 ILE A 25 4.178 9.425 0.512 1.00 0.00 H new ATOM 0 HD12 ILE A 25 5.664 10.371 0.253 1.00 0.00 H new ATOM 0 HD13 ILE A 25 4.073 11.159 0.128 1.00 0.00 H new ATOM 399 N ARG A 26 7.166 10.112 -4.953 1.00 0.00 N ATOM 400 CA ARG A 26 8.389 10.337 -5.702 1.00 0.00 C ATOM 401 C ARG A 26 9.106 11.586 -5.187 1.00 0.00 C ATOM 402 O ARG A 26 9.973 12.135 -5.867 1.00 0.00 O ATOM 403 CB ARG A 26 8.098 10.507 -7.195 1.00 0.00 C ATOM 404 CG ARG A 26 6.736 9.909 -7.558 1.00 0.00 C ATOM 405 CD ARG A 26 6.883 8.814 -8.616 1.00 0.00 C ATOM 406 NE ARG A 26 6.605 9.369 -9.961 1.00 0.00 N ATOM 407 CZ ARG A 26 5.373 9.599 -10.438 1.00 0.00 C ATOM 408 NH1 ARG A 26 4.300 9.324 -9.685 1.00 0.00 N ATOM 409 NH2 ARG A 26 5.216 10.105 -11.670 1.00 0.00 N ATOM 0 H ARG A 26 7.011 9.144 -4.671 1.00 0.00 H new ATOM 0 HA ARG A 26 9.026 9.464 -5.563 1.00 0.00 H new ATOM 0 HB2 ARG A 26 8.116 11.565 -7.455 1.00 0.00 H new ATOM 0 HB3 ARG A 26 8.880 10.022 -7.779 1.00 0.00 H new ATOM 0 HG2 ARG A 26 6.266 9.496 -6.665 1.00 0.00 H new ATOM 0 HG3 ARG A 26 6.078 10.694 -7.931 1.00 0.00 H new ATOM 0 HD2 ARG A 26 7.891 8.400 -8.585 1.00 0.00 H new ATOM 0 HD3 ARG A 26 6.196 7.995 -8.402 1.00 0.00 H new ATOM 0 HE ARG A 26 7.400 9.590 -10.561 1.00 0.00 H new ATOM 0 HH11 ARG A 26 4.420 8.939 -8.748 1.00 0.00 H new ATOM 0 HH12 ARG A 26 3.363 9.499 -10.049 1.00 0.00 H new ATOM 0 HH21 ARG A 26 6.033 10.315 -12.243 1.00 0.00 H new ATOM 0 HH22 ARG A 26 4.279 10.280 -12.034 1.00 0.00 H new ATOM 420 N ILE A 27 8.721 11.998 -3.989 1.00 0.00 N ATOM 421 CA ILE A 27 9.317 13.173 -3.373 1.00 0.00 C ATOM 422 C ILE A 27 9.973 12.772 -2.050 1.00 0.00 C ATOM 423 O ILE A 27 11.142 13.077 -1.815 1.00 0.00 O ATOM 424 CB ILE A 27 8.279 14.288 -3.232 1.00 0.00 C ATOM 425 CG1 ILE A 27 7.613 14.591 -4.575 1.00 0.00 C ATOM 426 CG2 ILE A 27 8.899 15.537 -2.606 1.00 0.00 C ATOM 427 CD1 ILE A 27 6.088 14.550 -4.452 1.00 0.00 C ATOM 0 H ILE A 27 8.003 11.540 -3.427 1.00 0.00 H new ATOM 0 HA ILE A 27 10.103 13.580 -4.009 1.00 0.00 H new ATOM 0 HB ILE A 27 7.497 13.943 -2.556 1.00 0.00 H new ATOM 0 HG12 ILE A 27 7.927 15.574 -4.927 1.00 0.00 H new ATOM 0 HG13 ILE A 27 7.941 13.866 -5.320 1.00 0.00 H new ATOM 0 HG21 ILE A 27 8.140 16.314 -2.517 1.00 0.00 H new ATOM 0 HG22 ILE A 27 9.287 15.294 -1.617 1.00 0.00 H new ATOM 0 HG23 ILE A 27 9.713 15.895 -3.237 1.00 0.00 H new ATOM 0 HD11 ILE A 27 5.639 14.769 -5.421 1.00 0.00 H new ATOM 0 HD12 ILE A 27 5.776 13.559 -4.123 1.00 0.00 H new ATOM 0 HD13 ILE A 27 5.762 15.293 -3.725 1.00 0.00 H new ATOM 438 N ALA A 28 9.192 12.094 -1.221 1.00 0.00 N ATOM 439 CA ALA A 28 9.684 11.650 0.072 1.00 0.00 C ATOM 440 C ALA A 28 10.048 12.868 0.922 1.00 0.00 C ATOM 441 O ALA A 28 11.004 12.826 1.695 1.00 0.00 O ATOM 442 CB ALA A 28 10.870 10.703 -0.129 1.00 0.00 C ATOM 0 H ALA A 28 8.224 11.842 -1.419 1.00 0.00 H new ATOM 0 HA ALA A 28 8.912 11.096 0.605 1.00 0.00 H new ATOM 0 HB1 ALA A 28 11.239 10.370 0.841 1.00 0.00 H new ATOM 0 HB2 ALA A 28 10.551 9.839 -0.712 1.00 0.00 H new ATOM 0 HB3 ALA A 28 11.666 11.225 -0.660 1.00 0.00 H new ATOM 448 N GLY A 29 9.268 13.925 0.749 1.00 0.00 N ATOM 449 CA GLY A 29 9.498 15.154 1.490 1.00 0.00 C ATOM 450 C GLY A 29 10.988 15.359 1.762 1.00 0.00 C ATOM 451 O GLY A 29 11.383 16.361 2.357 1.00 0.00 O ATOM 0 H GLY A 29 8.476 13.956 0.107 1.00 0.00 H new ATOM 0 HA2 GLY A 29 9.108 16.001 0.926 1.00 0.00 H new ATOM 0 HA3 GLY A 29 8.954 15.121 2.434 1.00 0.00 H new TER 455 GLY A 29