USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 212 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 10 HIS : no HD1:sc= 0.00845 X(o=0.021,f=-0.077) USER MOD Set 1.2: A 14 LYS NZ :NH3+ -118:sc= 0.0124 (180deg=0) USER MOD Set 2.1: A 1 ARG N :NH3+ -174:sc= -0.181 (180deg=-0.255) USER MOD Set 2.2: A 2 ASN : amide:sc= 0.272 K(o=-0.2,f=-6.9!) USER MOD Set 2.3: A 7 ASN : amide:sc= -0.289 K(o=-0.2,f=-2.6!) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 MET CE :methyl -150:sc= -1.49 (180deg=-3.6!) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 79:sc= 1.22 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -10.814 -8.667 2.319 1.00 0.00 N ATOM 2 CA ARG A 1 -11.790 -9.134 1.345 1.00 0.00 C ATOM 3 C ARG A 1 -12.840 -8.073 1.051 1.00 0.00 C ATOM 4 O ARG A 1 -13.736 -8.283 0.235 1.00 0.00 O ATOM 5 CB ARG A 1 -12.441 -10.438 1.779 1.00 0.00 C ATOM 6 CG ARG A 1 -11.456 -11.576 1.924 1.00 0.00 C ATOM 7 CD ARG A 1 -12.151 -12.889 2.149 1.00 0.00 C ATOM 8 NE ARG A 1 -13.010 -13.240 1.017 1.00 0.00 N ATOM 9 CZ ARG A 1 -13.264 -14.471 0.582 1.00 0.00 C ATOM 10 NH1 ARG A 1 -12.798 -15.528 1.221 1.00 0.00 N ATOM 11 NH2 ARG A 1 -14.005 -14.640 -0.493 1.00 0.00 N ATOM 0 H1 ARG A 1 -10.058 -9.374 2.420 1.00 0.00 H new ATOM 0 H2 ARG A 1 -10.405 -7.767 1.997 1.00 0.00 H new ATOM 0 H3 ARG A 1 -11.281 -8.526 3.238 1.00 0.00 H new ATOM 0 HA ARG A 1 -11.246 -9.329 0.421 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -12.950 -10.283 2.730 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -13.203 -10.716 1.051 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -10.840 -11.640 1.027 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -10.785 -11.372 2.758 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -11.410 -13.673 2.302 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -12.749 -12.834 3.058 1.00 0.00 H new ATOM 0 HE ARG A 1 -13.454 -12.470 0.516 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -12.234 -15.408 2.062 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -13.002 -16.465 0.874 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -14.380 -13.830 -0.986 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -14.204 -15.581 -0.832 1.00 0.00 H new ATOM 27 N ASN A 2 -12.735 -6.948 1.709 1.00 0.00 N ATOM 28 CA ASN A 2 -13.640 -5.839 1.479 1.00 0.00 C ATOM 29 C ASN A 2 -12.966 -4.865 0.532 1.00 0.00 C ATOM 30 O ASN A 2 -11.740 -4.850 0.440 1.00 0.00 O ATOM 31 CB ASN A 2 -14.057 -5.141 2.806 1.00 0.00 C ATOM 32 CG ASN A 2 -12.904 -4.536 3.601 1.00 0.00 C ATOM 33 OD1 ASN A 2 -11.776 -5.027 3.578 1.00 0.00 O ATOM 34 ND2 ASN A 2 -13.179 -3.473 4.306 1.00 0.00 N ATOM 0 H ASN A 2 -12.024 -6.769 2.418 1.00 0.00 H new ATOM 0 HA ASN A 2 -14.562 -6.214 1.034 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -14.774 -4.353 2.576 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -14.572 -5.867 3.435 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -12.449 -3.025 4.859 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -14.124 -3.090 4.304 1.00 0.00 H new ATOM 41 N LYS A 3 -13.734 -4.082 -0.188 1.00 0.00 N ATOM 42 CA LYS A 3 -13.160 -3.201 -1.176 1.00 0.00 C ATOM 43 C LYS A 3 -13.796 -1.809 -1.118 1.00 0.00 C ATOM 44 O LYS A 3 -14.988 -1.678 -0.870 1.00 0.00 O ATOM 45 CB LYS A 3 -13.406 -3.795 -2.555 1.00 0.00 C ATOM 46 CG LYS A 3 -12.658 -3.093 -3.678 1.00 0.00 C ATOM 47 CD LYS A 3 -13.304 -3.346 -5.020 1.00 0.00 C ATOM 48 CE LYS A 3 -14.654 -2.649 -5.084 1.00 0.00 C ATOM 49 NZ LYS A 3 -15.358 -2.892 -6.345 1.00 0.00 N ATOM 0 H LYS A 3 -14.750 -4.037 -0.109 1.00 0.00 H new ATOM 0 HA LYS A 3 -12.093 -3.100 -0.975 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -13.117 -4.846 -2.542 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -14.474 -3.761 -2.768 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -12.631 -2.021 -3.483 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -11.625 -3.439 -3.700 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -12.658 -2.981 -5.819 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -13.430 -4.417 -5.176 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -15.274 -2.991 -4.255 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -14.511 -1.576 -4.954 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -16.271 -2.394 -6.334 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -14.782 -2.542 -7.137 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -15.522 -3.913 -6.460 1.00 0.00 H new ATOM 63 N LEU A 4 -12.989 -0.797 -1.388 1.00 0.00 N ATOM 64 CA LEU A 4 -13.398 0.598 -1.449 1.00 0.00 C ATOM 65 C LEU A 4 -12.213 1.371 -1.987 1.00 0.00 C ATOM 66 O LEU A 4 -11.107 0.810 -2.045 1.00 0.00 O ATOM 67 CB LEU A 4 -13.836 1.119 -0.061 1.00 0.00 C ATOM 68 CG LEU A 4 -14.471 2.528 -0.016 1.00 0.00 C ATOM 69 CD1 LEU A 4 -15.751 2.580 -0.839 1.00 0.00 C ATOM 70 CD2 LEU A 4 -14.754 2.939 1.412 1.00 0.00 C ATOM 0 H LEU A 4 -11.995 -0.928 -1.578 1.00 0.00 H new ATOM 0 HA LEU A 4 -14.265 0.721 -2.098 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -14.550 0.410 0.358 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -12.964 1.118 0.593 1.00 0.00 H new ATOM 0 HG LEU A 4 -13.757 3.229 -0.449 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -16.175 3.583 -0.789 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -15.527 2.332 -1.877 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -16.469 1.862 -0.442 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -15.201 3.933 1.423 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -15.443 2.227 1.866 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -13.822 2.954 1.978 1.00 0.00 H new ATOM 82 N ALA A 5 -12.414 2.630 -2.366 1.00 0.00 N ATOM 83 CA ALA A 5 -11.365 3.435 -2.980 1.00 0.00 C ATOM 84 C ALA A 5 -10.174 3.622 -2.066 1.00 0.00 C ATOM 85 O ALA A 5 -9.029 3.491 -2.486 1.00 0.00 O ATOM 86 CB ALA A 5 -11.908 4.759 -3.455 1.00 0.00 C ATOM 0 H ALA A 5 -13.303 3.118 -2.257 1.00 0.00 H new ATOM 0 HA ALA A 5 -11.007 2.884 -3.850 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -11.105 5.340 -3.909 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -12.693 4.587 -4.192 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -12.319 5.308 -2.608 1.00 0.00 H new ATOM 92 N TYR A 6 -10.437 3.866 -0.816 1.00 0.00 N ATOM 93 CA TYR A 6 -9.358 4.034 0.148 1.00 0.00 C ATOM 94 C TYR A 6 -8.800 2.700 0.579 1.00 0.00 C ATOM 95 O TYR A 6 -7.672 2.608 1.023 1.00 0.00 O ATOM 96 CB TYR A 6 -9.791 4.825 1.370 1.00 0.00 C ATOM 97 CG TYR A 6 -10.080 6.275 1.115 1.00 0.00 C ATOM 98 CD1 TYR A 6 -9.061 7.210 1.155 1.00 0.00 C ATOM 99 CD2 TYR A 6 -11.367 6.715 0.859 1.00 0.00 C ATOM 100 CE1 TYR A 6 -9.314 8.542 0.954 1.00 0.00 C ATOM 101 CE2 TYR A 6 -11.630 8.051 0.647 1.00 0.00 C ATOM 102 CZ TYR A 6 -10.596 8.962 0.696 1.00 0.00 C ATOM 103 OH TYR A 6 -10.853 10.303 0.517 1.00 0.00 O ATOM 0 H TYR A 6 -11.377 3.955 -0.430 1.00 0.00 H new ATOM 0 HA TYR A 6 -8.579 4.602 -0.361 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -10.684 4.360 1.788 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -9.010 4.753 2.127 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -8.049 6.885 1.348 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -12.177 6.001 0.825 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -8.508 9.259 0.998 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -12.638 8.382 0.444 1.00 0.00 H new ATOM 0 HH TYR A 6 -11.809 10.432 0.342 1.00 0.00 H new ATOM 113 N ASN A 7 -9.583 1.675 0.442 1.00 0.00 N ATOM 114 CA ASN A 7 -9.133 0.365 0.831 1.00 0.00 C ATOM 115 C ASN A 7 -8.165 -0.164 -0.210 1.00 0.00 C ATOM 116 O ASN A 7 -7.003 -0.374 0.058 1.00 0.00 O ATOM 117 CB ASN A 7 -10.334 -0.575 0.977 1.00 0.00 C ATOM 118 CG ASN A 7 -10.001 -1.936 1.566 1.00 0.00 C ATOM 119 OD1 ASN A 7 -8.910 -2.472 1.407 1.00 0.00 O ATOM 120 ND2 ASN A 7 -10.941 -2.488 2.266 1.00 0.00 N ATOM 0 H ASN A 7 -10.531 1.714 0.067 1.00 0.00 H new ATOM 0 HA ASN A 7 -8.622 0.423 1.792 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -11.082 -0.093 1.607 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -10.788 -0.719 -0.003 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -10.784 -3.396 2.704 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -11.838 -2.015 2.379 1.00 0.00 H new ATOM 127 N MET A 8 -8.647 -0.315 -1.405 1.00 0.00 N ATOM 128 CA MET A 8 -7.850 -0.874 -2.469 1.00 0.00 C ATOM 129 C MET A 8 -6.854 0.143 -3.043 1.00 0.00 C ATOM 130 O MET A 8 -5.657 -0.119 -3.124 1.00 0.00 O ATOM 131 CB MET A 8 -8.747 -1.464 -3.559 1.00 0.00 C ATOM 132 CG MET A 8 -8.024 -2.246 -4.668 1.00 0.00 C ATOM 133 SD MET A 8 -7.542 -3.966 -4.236 1.00 0.00 S ATOM 134 CE MET A 8 -6.284 -3.773 -2.962 1.00 0.00 C ATOM 0 H MET A 8 -9.596 -0.058 -1.676 1.00 0.00 H new ATOM 0 HA MET A 8 -7.254 -1.682 -2.045 1.00 0.00 H new ATOM 0 HB2 MET A 8 -9.473 -2.126 -3.087 1.00 0.00 H new ATOM 0 HB3 MET A 8 -9.309 -0.652 -4.020 1.00 0.00 H new ATOM 0 HG2 MET A 8 -8.669 -2.277 -5.546 1.00 0.00 H new ATOM 0 HG3 MET A 8 -7.127 -1.696 -4.951 1.00 0.00 H new ATOM 0 HE1 MET A 8 -5.584 -4.607 -3.012 1.00 0.00 H new ATOM 0 HE2 MET A 8 -5.746 -2.838 -3.120 1.00 0.00 H new ATOM 0 HE3 MET A 8 -6.759 -3.757 -1.981 1.00 0.00 H new ATOM 144 N GLY A 9 -7.355 1.312 -3.389 1.00 0.00 N ATOM 145 CA GLY A 9 -6.551 2.302 -4.073 1.00 0.00 C ATOM 146 C GLY A 9 -5.540 2.999 -3.196 1.00 0.00 C ATOM 147 O GLY A 9 -4.379 3.157 -3.588 1.00 0.00 O ATOM 0 H GLY A 9 -8.317 1.599 -3.207 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -6.027 1.820 -4.898 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -7.212 3.050 -4.510 1.00 0.00 H new ATOM 151 N HIS A 10 -5.962 3.420 -2.027 1.00 0.00 N ATOM 152 CA HIS A 10 -5.080 4.136 -1.111 1.00 0.00 C ATOM 153 C HIS A 10 -3.987 3.207 -0.605 1.00 0.00 C ATOM 154 O HIS A 10 -2.827 3.607 -0.464 1.00 0.00 O ATOM 155 CB HIS A 10 -5.890 4.760 0.022 1.00 0.00 C ATOM 156 CG HIS A 10 -5.134 5.715 0.857 1.00 0.00 C ATOM 157 ND1 HIS A 10 -4.496 6.798 0.339 1.00 0.00 N ATOM 158 CD2 HIS A 10 -4.929 5.756 2.191 1.00 0.00 C ATOM 159 CE1 HIS A 10 -3.936 7.460 1.318 1.00 0.00 C ATOM 160 NE2 HIS A 10 -4.159 6.876 2.484 1.00 0.00 N ATOM 0 H HIS A 10 -6.911 3.283 -1.679 1.00 0.00 H new ATOM 0 HA HIS A 10 -4.588 4.953 -1.639 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -6.753 5.272 -0.404 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -6.274 3.964 0.659 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -5.300 5.040 2.909 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -3.364 8.368 1.191 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -3.835 7.182 3.402 1.00 0.00 H new ATOM 168 N TYR A 11 -4.336 1.950 -0.389 1.00 0.00 N ATOM 169 CA TYR A 11 -3.354 0.963 -0.013 1.00 0.00 C ATOM 170 C TYR A 11 -2.455 0.582 -1.160 1.00 0.00 C ATOM 171 O TYR A 11 -1.299 0.237 -0.941 1.00 0.00 O ATOM 172 CB TYR A 11 -3.963 -0.253 0.640 1.00 0.00 C ATOM 173 CG TYR A 11 -4.189 -0.056 2.109 1.00 0.00 C ATOM 174 CD1 TYR A 11 -5.409 0.359 2.617 1.00 0.00 C ATOM 175 CD2 TYR A 11 -3.155 -0.271 2.985 1.00 0.00 C ATOM 176 CE1 TYR A 11 -5.576 0.554 3.971 1.00 0.00 C ATOM 177 CE2 TYR A 11 -3.303 -0.089 4.323 1.00 0.00 C ATOM 178 CZ TYR A 11 -4.518 0.328 4.823 1.00 0.00 C ATOM 179 OH TYR A 11 -4.672 0.524 6.172 1.00 0.00 O ATOM 0 H TYR A 11 -5.289 1.596 -0.469 1.00 0.00 H new ATOM 0 HA TYR A 11 -2.730 1.442 0.741 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -4.912 -0.486 0.157 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -3.309 -1.111 0.487 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -6.237 0.531 1.946 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -2.199 -0.593 2.601 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -6.529 0.881 4.361 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -2.474 -0.270 4.991 1.00 0.00 H new ATOM 0 HH TYR A 11 -3.831 0.319 6.631 1.00 0.00 H new ATOM 189 N ALA A 12 -2.969 0.656 -2.376 1.00 0.00 N ATOM 190 CA ALA A 12 -2.157 0.398 -3.554 1.00 0.00 C ATOM 191 C ALA A 12 -1.045 1.422 -3.626 1.00 0.00 C ATOM 192 O ALA A 12 0.107 1.073 -3.825 1.00 0.00 O ATOM 193 CB ALA A 12 -2.994 0.427 -4.828 1.00 0.00 C ATOM 0 H ALA A 12 -3.942 0.892 -2.574 1.00 0.00 H new ATOM 0 HA ALA A 12 -1.730 -0.602 -3.471 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -2.354 0.230 -5.688 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -3.770 -0.336 -4.771 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -3.457 1.408 -4.937 1.00 0.00 H new ATOM 199 N GLY A 13 -1.399 2.678 -3.422 1.00 0.00 N ATOM 200 CA GLY A 13 -0.413 3.744 -3.410 1.00 0.00 C ATOM 201 C GLY A 13 0.565 3.570 -2.265 1.00 0.00 C ATOM 202 O GLY A 13 1.781 3.631 -2.458 1.00 0.00 O ATOM 0 H GLY A 13 -2.359 2.985 -3.263 1.00 0.00 H new ATOM 0 HA2 GLY A 13 0.128 3.754 -4.356 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -0.915 4.707 -3.320 1.00 0.00 H new ATOM 206 N LYS A 14 0.019 3.279 -1.093 1.00 0.00 N ATOM 207 CA LYS A 14 0.784 3.071 0.139 1.00 0.00 C ATOM 208 C LYS A 14 1.820 1.977 -0.041 1.00 0.00 C ATOM 209 O LYS A 14 3.001 2.178 0.219 1.00 0.00 O ATOM 210 CB LYS A 14 -0.177 2.684 1.260 1.00 0.00 C ATOM 211 CG LYS A 14 -0.244 3.642 2.435 1.00 0.00 C ATOM 212 CD LYS A 14 -0.530 5.068 1.990 1.00 0.00 C ATOM 213 CE LYS A 14 -0.893 5.934 3.171 1.00 0.00 C ATOM 214 NZ LYS A 14 -0.939 7.353 2.826 1.00 0.00 N ATOM 0 H LYS A 14 -0.988 3.178 -0.964 1.00 0.00 H new ATOM 0 HA LYS A 14 1.305 3.995 0.389 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.177 2.587 0.838 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.108 1.701 1.634 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.021 3.315 3.126 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.700 3.614 2.980 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.345 5.479 1.487 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.345 5.072 1.266 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.863 5.626 3.560 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -0.166 5.780 3.969 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -0.225 7.868 3.380 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -0.741 7.470 1.812 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.883 7.732 3.040 1.00 0.00 H new ATOM 228 N ALA A 15 1.371 0.846 -0.529 1.00 0.00 N ATOM 229 CA ALA A 15 2.218 -0.307 -0.712 1.00 0.00 C ATOM 230 C ALA A 15 3.207 -0.100 -1.844 1.00 0.00 C ATOM 231 O ALA A 15 4.273 -0.669 -1.834 1.00 0.00 O ATOM 232 CB ALA A 15 1.386 -1.563 -0.920 1.00 0.00 C ATOM 0 H ALA A 15 0.402 0.699 -0.812 1.00 0.00 H new ATOM 0 HA ALA A 15 2.800 -0.440 0.200 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.047 -2.419 -1.056 1.00 0.00 H new ATOM 0 HB2 ALA A 15 0.753 -1.728 -0.048 1.00 0.00 H new ATOM 0 HB3 ALA A 15 0.761 -1.443 -1.805 1.00 0.00 H new ATOM 238 N THR A 16 2.861 0.714 -2.802 1.00 0.00 N ATOM 239 CA THR A 16 3.768 0.994 -3.885 1.00 0.00 C ATOM 240 C THR A 16 4.883 1.939 -3.429 1.00 0.00 C ATOM 241 O THR A 16 6.033 1.778 -3.809 1.00 0.00 O ATOM 242 CB THR A 16 3.034 1.553 -5.118 1.00 0.00 C ATOM 243 OG1 THR A 16 2.037 0.610 -5.529 1.00 0.00 O ATOM 244 CG2 THR A 16 3.995 1.762 -6.270 1.00 0.00 C ATOM 0 H THR A 16 1.963 1.194 -2.857 1.00 0.00 H new ATOM 0 HA THR A 16 4.223 0.050 -4.184 1.00 0.00 H new ATOM 0 HB THR A 16 2.585 2.509 -4.851 1.00 0.00 H new ATOM 0 HG1 THR A 16 1.251 0.691 -4.949 1.00 0.00 H new ATOM 0 HG21 THR A 16 3.453 2.157 -7.129 1.00 0.00 H new ATOM 0 HG22 THR A 16 4.770 2.469 -5.974 1.00 0.00 H new ATOM 0 HG23 THR A 16 4.455 0.811 -6.538 1.00 0.00 H new ATOM 252 N ILE A 17 4.556 2.920 -2.621 1.00 0.00 N ATOM 253 CA ILE A 17 5.592 3.786 -2.146 1.00 0.00 C ATOM 254 C ILE A 17 6.410 3.133 -1.013 1.00 0.00 C ATOM 255 O ILE A 17 7.619 3.042 -1.105 1.00 0.00 O ATOM 256 CB ILE A 17 5.099 5.235 -1.784 1.00 0.00 C ATOM 257 CG1 ILE A 17 6.267 6.130 -1.346 1.00 0.00 C ATOM 258 CG2 ILE A 17 4.003 5.240 -0.730 1.00 0.00 C ATOM 259 CD1 ILE A 17 7.325 6.343 -2.415 1.00 0.00 C ATOM 0 H ILE A 17 3.614 3.129 -2.292 1.00 0.00 H new ATOM 0 HA ILE A 17 6.268 3.929 -2.989 1.00 0.00 H new ATOM 0 HB ILE A 17 4.667 5.644 -2.698 1.00 0.00 H new ATOM 0 HG12 ILE A 17 5.873 7.100 -1.043 1.00 0.00 H new ATOM 0 HG13 ILE A 17 6.738 5.689 -0.468 1.00 0.00 H new ATOM 0 HG21 ILE A 17 3.703 6.267 -0.521 1.00 0.00 H new ATOM 0 HG22 ILE A 17 3.143 4.679 -1.096 1.00 0.00 H new ATOM 0 HG23 ILE A 17 4.375 4.778 0.184 1.00 0.00 H new ATOM 0 HD11 ILE A 17 8.113 6.986 -2.024 1.00 0.00 H new ATOM 0 HD12 ILE A 17 7.750 5.382 -2.703 1.00 0.00 H new ATOM 0 HD13 ILE A 17 6.872 6.814 -3.287 1.00 0.00 H new ATOM 271 N PHE A 18 5.745 2.679 0.031 1.00 0.00 N ATOM 272 CA PHE A 18 6.432 2.082 1.170 1.00 0.00 C ATOM 273 C PHE A 18 6.863 0.641 0.931 1.00 0.00 C ATOM 274 O PHE A 18 8.052 0.331 0.973 1.00 0.00 O ATOM 275 CB PHE A 18 5.623 2.220 2.447 1.00 0.00 C ATOM 276 CG PHE A 18 5.307 3.644 2.779 1.00 0.00 C ATOM 277 CD1 PHE A 18 6.324 4.561 2.948 1.00 0.00 C ATOM 278 CD2 PHE A 18 3.999 4.061 2.925 1.00 0.00 C ATOM 279 CE1 PHE A 18 6.048 5.869 3.251 1.00 0.00 C ATOM 280 CE2 PHE A 18 3.714 5.371 3.228 1.00 0.00 C ATOM 281 CZ PHE A 18 4.741 6.279 3.392 1.00 0.00 C ATOM 0 H PHE A 18 4.729 2.710 0.119 1.00 0.00 H new ATOM 0 HA PHE A 18 7.353 2.651 1.294 1.00 0.00 H new ATOM 0 HB2 PHE A 18 4.693 1.660 2.346 1.00 0.00 H new ATOM 0 HB3 PHE A 18 6.176 1.773 3.273 1.00 0.00 H new ATOM 0 HD1 PHE A 18 7.351 4.244 2.840 1.00 0.00 H new ATOM 0 HD2 PHE A 18 3.194 3.352 2.800 1.00 0.00 H new ATOM 0 HE1 PHE A 18 6.854 6.577 3.379 1.00 0.00 H new ATOM 0 HE2 PHE A 18 2.688 5.690 3.338 1.00 0.00 H new ATOM 0 HZ PHE A 18 4.520 7.309 3.630 1.00 0.00 H new ATOM 291 N GLY A 19 5.891 -0.232 0.704 1.00 0.00 N ATOM 292 CA GLY A 19 6.143 -1.656 0.512 1.00 0.00 C ATOM 293 C GLY A 19 7.102 -1.940 -0.609 1.00 0.00 C ATOM 294 O GLY A 19 8.046 -2.725 -0.454 1.00 0.00 O ATOM 0 H GLY A 19 4.906 0.026 0.648 1.00 0.00 H new ATOM 0 HA2 GLY A 19 6.539 -2.076 1.436 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.199 -2.162 0.311 1.00 0.00 H new ATOM 298 N LEU A 20 6.881 -1.315 -1.737 1.00 0.00 N ATOM 299 CA LEU A 20 7.786 -1.459 -2.845 1.00 0.00 C ATOM 300 C LEU A 20 9.147 -0.899 -2.568 1.00 0.00 C ATOM 301 O LEU A 20 10.110 -1.427 -3.051 1.00 0.00 O ATOM 302 CB LEU A 20 7.240 -0.930 -4.146 1.00 0.00 C ATOM 303 CG LEU A 20 6.715 -1.980 -5.092 1.00 0.00 C ATOM 304 CD1 LEU A 20 5.403 -2.582 -4.609 1.00 0.00 C ATOM 305 CD2 LEU A 20 6.614 -1.434 -6.496 1.00 0.00 C ATOM 0 H LEU A 20 6.084 -0.703 -1.911 1.00 0.00 H new ATOM 0 HA LEU A 20 7.894 -2.537 -2.965 1.00 0.00 H new ATOM 0 HB2 LEU A 20 6.437 -0.227 -3.926 1.00 0.00 H new ATOM 0 HB3 LEU A 20 8.026 -0.368 -4.651 1.00 0.00 H new ATOM 0 HG LEU A 20 7.433 -2.800 -5.110 1.00 0.00 H new ATOM 0 HD11 LEU A 20 5.063 -3.333 -5.322 1.00 0.00 H new ATOM 0 HD12 LEU A 20 5.553 -3.048 -3.635 1.00 0.00 H new ATOM 0 HD13 LEU A 20 4.652 -1.797 -4.524 1.00 0.00 H new ATOM 0 HD21 LEU A 20 6.233 -2.209 -7.161 1.00 0.00 H new ATOM 0 HD22 LEU A 20 5.936 -0.581 -6.507 1.00 0.00 H new ATOM 0 HD23 LEU A 20 7.600 -1.117 -6.835 1.00 0.00 H new ATOM 317 N ALA A 21 9.237 0.144 -1.773 1.00 0.00 N ATOM 318 CA ALA A 21 10.541 0.683 -1.394 1.00 0.00 C ATOM 319 C ALA A 21 11.307 -0.322 -0.555 1.00 0.00 C ATOM 320 O ALA A 21 12.515 -0.335 -0.556 1.00 0.00 O ATOM 321 CB ALA A 21 10.426 1.997 -0.654 1.00 0.00 C ATOM 0 H ALA A 21 8.437 0.637 -1.376 1.00 0.00 H new ATOM 0 HA ALA A 21 11.088 0.875 -2.317 1.00 0.00 H new ATOM 0 HB1 ALA A 21 11.422 2.357 -0.394 1.00 0.00 H new ATOM 0 HB2 ALA A 21 9.930 2.730 -1.290 1.00 0.00 H new ATOM 0 HB3 ALA A 21 9.844 1.852 0.256 1.00 0.00 H new ATOM 327 N ALA A 22 10.601 -1.180 0.135 1.00 0.00 N ATOM 328 CA ALA A 22 11.253 -2.197 0.919 1.00 0.00 C ATOM 329 C ALA A 22 11.843 -3.256 0.011 1.00 0.00 C ATOM 330 O ALA A 22 12.860 -3.847 0.315 1.00 0.00 O ATOM 331 CB ALA A 22 10.299 -2.819 1.918 1.00 0.00 C ATOM 0 H ALA A 22 9.582 -1.196 0.170 1.00 0.00 H new ATOM 0 HA ALA A 22 12.059 -1.727 1.483 1.00 0.00 H new ATOM 0 HB1 ALA A 22 10.822 -3.583 2.494 1.00 0.00 H new ATOM 0 HB2 ALA A 22 9.925 -2.049 2.592 1.00 0.00 H new ATOM 0 HB3 ALA A 22 9.462 -3.274 1.388 1.00 0.00 H new ATOM 337 N TRP A 23 11.189 -3.494 -1.096 1.00 0.00 N ATOM 338 CA TRP A 23 11.659 -4.488 -2.019 1.00 0.00 C ATOM 339 C TRP A 23 12.601 -3.930 -3.083 1.00 0.00 C ATOM 340 O TRP A 23 13.560 -4.559 -3.452 1.00 0.00 O ATOM 341 CB TRP A 23 10.500 -5.261 -2.617 1.00 0.00 C ATOM 342 CG TRP A 23 10.670 -6.728 -2.408 1.00 0.00 C ATOM 343 CD1 TRP A 23 10.667 -7.704 -3.352 1.00 0.00 C ATOM 344 CD2 TRP A 23 10.931 -7.378 -1.153 1.00 0.00 C ATOM 345 NE1 TRP A 23 10.886 -8.923 -2.761 1.00 0.00 N ATOM 346 CE2 TRP A 23 11.056 -8.747 -1.414 1.00 0.00 C ATOM 347 CE3 TRP A 23 11.066 -6.922 0.169 1.00 0.00 C ATOM 348 CZ2 TRP A 23 11.316 -9.675 -0.405 1.00 0.00 C ATOM 349 CZ3 TRP A 23 11.324 -7.836 1.163 1.00 0.00 C ATOM 350 CH2 TRP A 23 11.448 -9.201 0.874 1.00 0.00 C ATOM 0 H TRP A 23 10.334 -3.015 -1.378 1.00 0.00 H new ATOM 0 HA TRP A 23 12.266 -5.189 -1.446 1.00 0.00 H new ATOM 0 HB2 TRP A 23 9.566 -4.931 -2.163 1.00 0.00 H new ATOM 0 HB3 TRP A 23 10.428 -5.048 -3.684 1.00 0.00 H new ATOM 0 HD1 TRP A 23 10.515 -7.545 -4.409 1.00 0.00 H new ATOM 0 HE1 TRP A 23 10.917 -9.819 -3.248 1.00 0.00 H new ATOM 0 HE3 TRP A 23 10.969 -5.872 0.400 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 11.410 -10.728 -0.624 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 11.433 -7.496 2.182 1.00 0.00 H new ATOM 0 HH2 TRP A 23 11.652 -9.895 1.676 1.00 0.00 H new ATOM 361 N ALA A 24 12.274 -2.793 -3.615 1.00 0.00 N ATOM 362 CA ALA A 24 13.108 -2.159 -4.607 1.00 0.00 C ATOM 363 C ALA A 24 14.337 -1.485 -3.995 1.00 0.00 C ATOM 364 O ALA A 24 15.455 -1.746 -4.384 1.00 0.00 O ATOM 365 CB ALA A 24 12.304 -1.167 -5.429 1.00 0.00 C ATOM 0 H ALA A 24 11.427 -2.275 -3.380 1.00 0.00 H new ATOM 0 HA ALA A 24 13.474 -2.947 -5.265 1.00 0.00 H new ATOM 0 HB1 ALA A 24 12.952 -0.700 -6.171 1.00 0.00 H new ATOM 0 HB2 ALA A 24 11.490 -1.688 -5.934 1.00 0.00 H new ATOM 0 HB3 ALA A 24 11.892 -0.400 -4.773 1.00 0.00 H new ATOM 371 N LEU A 25 14.086 -0.593 -3.068 1.00 0.00 N ATOM 372 CA LEU A 25 15.114 0.251 -2.461 1.00 0.00 C ATOM 373 C LEU A 25 15.907 -0.451 -1.340 1.00 0.00 C ATOM 374 O LEU A 25 17.118 -0.309 -1.246 1.00 0.00 O ATOM 375 CB LEU A 25 14.428 1.503 -1.903 1.00 0.00 C ATOM 376 CG LEU A 25 15.313 2.645 -1.398 1.00 0.00 C ATOM 377 CD1 LEU A 25 16.179 3.205 -2.514 1.00 0.00 C ATOM 378 CD2 LEU A 25 14.447 3.738 -0.799 1.00 0.00 C ATOM 0 H LEU A 25 13.150 -0.422 -2.701 1.00 0.00 H new ATOM 0 HA LEU A 25 15.842 0.498 -3.234 1.00 0.00 H new ATOM 0 HB2 LEU A 25 13.779 1.903 -2.682 1.00 0.00 H new ATOM 0 HB3 LEU A 25 13.784 1.192 -1.081 1.00 0.00 H new ATOM 0 HG LEU A 25 15.978 2.252 -0.629 1.00 0.00 H new ATOM 0 HD11 LEU A 25 16.796 4.014 -2.124 1.00 0.00 H new ATOM 0 HD12 LEU A 25 16.821 2.416 -2.907 1.00 0.00 H new ATOM 0 HD13 LEU A 25 15.542 3.586 -3.312 1.00 0.00 H new ATOM 0 HD21 LEU A 25 15.081 4.549 -0.441 1.00 0.00 H new ATOM 0 HD22 LEU A 25 13.765 4.119 -1.559 1.00 0.00 H new ATOM 0 HD23 LEU A 25 13.872 3.332 0.033 1.00 0.00 H new ATOM 390 N LEU A 26 15.206 -1.172 -0.493 1.00 0.00 N ATOM 391 CA LEU A 26 15.782 -1.746 0.711 1.00 0.00 C ATOM 392 C LEU A 26 16.386 -3.124 0.484 1.00 0.00 C ATOM 393 O LEU A 26 17.175 -3.598 1.297 1.00 0.00 O ATOM 394 CB LEU A 26 14.691 -1.812 1.788 1.00 0.00 C ATOM 395 CG LEU A 26 15.070 -2.384 3.143 1.00 0.00 C ATOM 396 CD1 LEU A 26 15.979 -1.441 3.900 1.00 0.00 C ATOM 397 CD2 LEU A 26 13.831 -2.741 3.952 1.00 0.00 C ATOM 0 H LEU A 26 14.215 -1.380 -0.617 1.00 0.00 H new ATOM 0 HA LEU A 26 16.604 -1.105 1.030 1.00 0.00 H new ATOM 0 HB2 LEU A 26 14.313 -0.802 1.944 1.00 0.00 H new ATOM 0 HB3 LEU A 26 13.865 -2.404 1.393 1.00 0.00 H new ATOM 0 HG LEU A 26 15.627 -3.306 2.975 1.00 0.00 H new ATOM 0 HD11 LEU A 26 16.233 -1.878 4.866 1.00 0.00 H new ATOM 0 HD12 LEU A 26 16.890 -1.275 3.326 1.00 0.00 H new ATOM 0 HD13 LEU A 26 15.469 -0.490 4.055 1.00 0.00 H new ATOM 0 HD21 LEU A 26 14.132 -3.148 4.917 1.00 0.00 H new ATOM 0 HD22 LEU A 26 13.228 -1.847 4.107 1.00 0.00 H new ATOM 0 HD23 LEU A 26 13.245 -3.484 3.411 1.00 0.00 H new ATOM 409 N ALA A 27 16.027 -3.739 -0.587 1.00 0.00 N ATOM 410 CA ALA A 27 16.490 -5.096 -0.863 1.00 0.00 C ATOM 411 C ALA A 27 17.761 -5.107 -1.703 1.00 0.00 C ATOM 412 O ALA A 27 17.686 -4.835 -2.914 1.00 0.00 O ATOM 413 CB ALA A 27 15.396 -5.954 -1.479 1.00 0.00 C ATOM 414 OXT ALA A 27 18.834 -5.418 -1.151 1.00 0.00 O ATOM 0 H ALA A 27 15.415 -3.343 -1.300 1.00 0.00 H new ATOM 0 HA ALA A 27 16.743 -5.544 0.098 1.00 0.00 H new ATOM 0 HB1 ALA A 27 15.782 -6.955 -1.668 1.00 0.00 H new ATOM 0 HB2 ALA A 27 14.551 -6.015 -0.793 1.00 0.00 H new ATOM 0 HB3 ALA A 27 15.069 -5.508 -2.418 1.00 0.00 H new TER 420 ALA A 27