USER MOD reduce.3.24.130724 H: found=0, std=0, add=168, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 168 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 22:sc= 0.109 USER MOD Single : A 2 SER OG : rot 180:sc= -0.187 USER MOD Single : A 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot 124:sc= 0.721 USER MOD Single : A 20 GLN : amide:sc= -0.881 K(o=-0.88,f=-1.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 0.838 8.761 4.580 1.00 0.00 N ATOM 2 CA SER A 1 -0.626 8.605 4.662 1.00 0.00 C ATOM 3 C SER A 1 -1.160 7.863 3.423 1.00 0.00 C ATOM 4 O SER A 1 -0.818 8.218 2.290 1.00 0.00 O ATOM 5 CB SER A 1 -1.292 9.978 4.778 1.00 0.00 C ATOM 6 OG SER A 1 -0.996 10.798 3.653 1.00 0.00 O ATOM 0 H1 SER A 1 1.181 9.263 5.423 1.00 0.00 H new ATOM 0 H2 SER A 1 1.285 7.823 4.530 1.00 0.00 H new ATOM 0 H3 SER A 1 1.082 9.307 3.729 1.00 0.00 H new ATOM 0 HA SER A 1 -0.864 8.017 5.548 1.00 0.00 H new ATOM 0 HB2 SER A 1 -2.371 9.854 4.865 1.00 0.00 H new ATOM 0 HB3 SER A 1 -0.953 10.472 5.689 1.00 0.00 H new ATOM 0 HG SER A 1 -0.736 10.233 2.896 1.00 0.00 H new ATOM 13 N SER A 2 -2.031 6.845 3.656 1.00 0.00 N ATOM 14 CA SER A 2 -2.717 6.000 2.628 1.00 0.00 C ATOM 15 C SER A 2 -1.787 5.394 1.527 1.00 0.00 C ATOM 16 O SER A 2 -1.428 6.093 0.570 1.00 0.00 O ATOM 17 CB SER A 2 -3.958 6.705 2.032 1.00 0.00 C ATOM 18 OG SER A 2 -4.697 5.808 1.215 1.00 0.00 O ATOM 0 H SER A 2 -2.289 6.575 4.605 1.00 0.00 H new ATOM 0 HA SER A 2 -3.063 5.128 3.183 1.00 0.00 H new ATOM 0 HB2 SER A 2 -4.592 7.080 2.836 1.00 0.00 H new ATOM 0 HB3 SER A 2 -3.646 7.568 1.444 1.00 0.00 H new ATOM 0 HG SER A 2 -5.479 6.269 0.847 1.00 0.00 H new ATOM 24 N MET A 3 -1.404 4.107 1.696 1.00 0.00 N ATOM 25 CA MET A 3 -0.673 3.321 0.669 1.00 0.00 C ATOM 26 C MET A 3 -1.250 1.861 0.673 1.00 0.00 C ATOM 27 O MET A 3 -1.182 1.228 1.725 1.00 0.00 O ATOM 28 CB MET A 3 0.859 3.277 0.926 1.00 0.00 C ATOM 29 CG MET A 3 1.672 4.484 0.413 1.00 0.00 C ATOM 30 SD MET A 3 1.455 4.796 -1.375 1.00 0.00 S ATOM 31 CE MET A 3 2.284 3.428 -2.237 1.00 0.00 C ATOM 0 H MET A 3 -1.593 3.581 2.550 1.00 0.00 H new ATOM 0 HA MET A 3 -0.815 3.804 -0.298 1.00 0.00 H new ATOM 0 HB2 MET A 3 1.024 3.185 2.000 1.00 0.00 H new ATOM 0 HB3 MET A 3 1.258 2.374 0.464 1.00 0.00 H new ATOM 0 HG2 MET A 3 1.377 5.374 0.968 1.00 0.00 H new ATOM 0 HG3 MET A 3 2.729 4.315 0.620 1.00 0.00 H new ATOM 0 HE1 MET A 3 2.185 3.564 -3.314 1.00 0.00 H new ATOM 0 HE2 MET A 3 3.340 3.415 -1.968 1.00 0.00 H new ATOM 0 HE3 MET A 3 1.824 2.483 -1.947 1.00 0.00 H new ATOM 41 N LYS A 4 -1.795 1.171 -0.365 1.00 0.00 N ATOM 42 CA LYS A 4 -2.073 1.678 -1.754 1.00 0.00 C ATOM 43 C LYS A 4 -3.342 2.584 -1.771 1.00 0.00 C ATOM 44 O LYS A 4 -3.178 3.752 -2.141 1.00 0.00 O ATOM 45 CB LYS A 4 -2.026 0.555 -2.826 1.00 0.00 C ATOM 46 CG LYS A 4 -0.600 0.021 -3.175 1.00 0.00 C ATOM 47 CD LYS A 4 -0.484 -1.101 -4.226 1.00 0.00 C ATOM 48 CE LYS A 4 -0.874 -2.532 -3.773 1.00 0.00 C ATOM 49 NZ LYS A 4 -0.364 -3.568 -4.687 1.00 0.00 N ATOM 0 H LYS A 4 -2.070 0.194 -0.259 1.00 0.00 H new ATOM 0 HA LYS A 4 -1.255 2.332 -2.057 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -2.634 -0.281 -2.479 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -2.489 0.928 -3.739 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -0.003 0.865 -3.520 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -0.143 -0.337 -2.253 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -1.109 -0.833 -5.078 1.00 0.00 H new ATOM 0 HD3 LYS A 4 0.546 -1.127 -4.582 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -0.485 -2.712 -2.771 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -1.960 -2.608 -3.712 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -0.650 -4.507 -4.342 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -0.755 -3.415 -5.638 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 0.674 -3.516 -4.727 1.00 0.00 H new ATOM 63 N LEU A 5 -4.562 2.116 -1.367 1.00 0.00 N ATOM 64 CA LEU A 5 -5.783 2.982 -1.237 1.00 0.00 C ATOM 65 C LEU A 5 -6.713 2.532 -0.069 1.00 0.00 C ATOM 66 O LEU A 5 -7.027 3.393 0.761 1.00 0.00 O ATOM 67 CB LEU A 5 -6.596 3.177 -2.572 1.00 0.00 C ATOM 68 CG LEU A 5 -5.880 3.793 -3.830 1.00 0.00 C ATOM 69 CD1 LEU A 5 -6.591 3.412 -5.151 1.00 0.00 C ATOM 70 CD2 LEU A 5 -5.676 5.332 -3.771 1.00 0.00 C ATOM 0 H LEU A 5 -4.729 1.139 -1.124 1.00 0.00 H new ATOM 0 HA LEU A 5 -5.385 3.966 -0.991 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -6.986 2.202 -2.863 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -7.455 3.808 -2.343 1.00 0.00 H new ATOM 0 HG LEU A 5 -4.886 3.345 -3.810 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -6.061 3.860 -5.992 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -6.597 2.328 -5.262 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -7.617 3.780 -5.131 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -5.176 5.668 -4.679 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -6.645 5.824 -3.687 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -5.064 5.585 -2.905 1.00 0.00 H new ATOM 82 N SER A 6 -7.180 1.252 -0.019 1.00 0.00 N ATOM 83 CA SER A 6 -8.351 0.853 0.795 1.00 0.00 C ATOM 84 C SER A 6 -7.964 0.428 2.258 1.00 0.00 C ATOM 85 O SER A 6 -8.458 1.117 3.151 1.00 0.00 O ATOM 86 CB SER A 6 -9.167 -0.182 0.006 1.00 0.00 C ATOM 87 OG SER A 6 -10.275 -0.635 0.772 1.00 0.00 O ATOM 0 H SER A 6 -6.757 0.482 -0.537 1.00 0.00 H new ATOM 0 HA SER A 6 -8.997 1.715 0.964 1.00 0.00 H new ATOM 0 HB2 SER A 6 -9.519 0.259 -0.927 1.00 0.00 H new ATOM 0 HB3 SER A 6 -8.532 -1.027 -0.260 1.00 0.00 H new ATOM 0 HG SER A 6 -10.784 -1.292 0.253 1.00 0.00 H new ATOM 93 N PHE A 7 -7.172 -0.586 2.709 1.00 0.00 N ATOM 94 CA PHE A 7 -6.477 -1.615 1.890 1.00 0.00 C ATOM 95 C PHE A 7 -6.933 -2.988 2.427 1.00 0.00 C ATOM 96 O PHE A 7 -7.959 -3.467 1.932 1.00 0.00 O ATOM 97 CB PHE A 7 -4.971 -1.245 1.745 1.00 0.00 C ATOM 98 CG PHE A 7 -4.084 -2.124 0.826 1.00 0.00 C ATOM 99 CD1 PHE A 7 -4.318 -2.192 -0.547 1.00 0.00 C ATOM 100 CD2 PHE A 7 -2.965 -2.780 1.339 1.00 0.00 C ATOM 101 CE1 PHE A 7 -3.493 -2.927 -1.369 1.00 0.00 C ATOM 102 CE2 PHE A 7 -2.134 -3.502 0.506 1.00 0.00 C ATOM 103 CZ PHE A 7 -2.400 -3.579 -0.845 1.00 0.00 C ATOM 0 H PHE A 7 -6.994 -0.712 3.705 1.00 0.00 H new ATOM 0 HA PHE A 7 -6.745 -1.667 0.835 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -4.914 -0.219 1.380 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -4.529 -1.254 2.741 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -5.157 -1.661 -0.971 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -2.747 -2.723 2.395 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -3.704 -2.992 -2.426 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -1.272 -4.009 0.914 1.00 0.00 H new ATOM 0 HZ PHE A 7 -1.751 -4.151 -1.492 1.00 0.00 H new ATOM 113 N ARG A 8 -6.240 -3.586 3.419 1.00 0.00 N ATOM 114 CA ARG A 8 -6.423 -5.011 3.813 1.00 0.00 C ATOM 115 C ARG A 8 -6.157 -5.017 5.354 1.00 0.00 C ATOM 116 O ARG A 8 -7.131 -5.281 6.058 1.00 0.00 O ATOM 117 CB ARG A 8 -5.577 -6.089 3.032 1.00 0.00 C ATOM 118 CG ARG A 8 -5.121 -5.811 1.573 1.00 0.00 C ATOM 119 CD ARG A 8 -6.191 -5.928 0.476 1.00 0.00 C ATOM 120 NE ARG A 8 -5.746 -5.257 -0.777 1.00 0.00 N ATOM 121 CZ ARG A 8 -5.947 -5.697 -2.048 1.00 0.00 C ATOM 122 NH1 ARG A 8 -6.544 -6.844 -2.401 1.00 0.00 N ATOM 123 NH2 ARG A 8 -5.513 -4.925 -3.027 1.00 0.00 N ATOM 0 H ARG A 8 -5.536 -3.099 3.974 1.00 0.00 H new ATOM 0 HA ARG A 8 -7.427 -5.337 3.540 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -4.680 -6.286 3.620 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -6.159 -7.011 3.020 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -4.704 -4.805 1.534 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -4.312 -6.501 1.333 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -6.398 -6.979 0.276 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -7.122 -5.480 0.822 1.00 0.00 H new ATOM 0 HE ARG A 8 -5.239 -4.378 -0.671 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -6.896 -7.477 -1.683 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -6.646 -7.083 -3.387 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -5.050 -4.042 -2.813 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -5.640 -5.212 -3.997 1.00 0.00 H new ATOM 137 N ALA A 9 -5.015 -4.701 6.035 1.00 0.00 N ATOM 138 CA ALA A 9 -3.663 -4.386 5.489 1.00 0.00 C ATOM 139 C ALA A 9 -2.601 -5.371 6.063 1.00 0.00 C ATOM 140 O ALA A 9 -2.840 -6.129 7.012 1.00 0.00 O ATOM 141 CB ALA A 9 -3.399 -2.895 5.759 1.00 0.00 C ATOM 0 H ALA A 9 -5.018 -4.657 7.054 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.600 -4.535 4.411 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -2.416 -2.624 5.373 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.162 -2.295 5.263 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.432 -2.708 6.832 1.00 0.00 H new ATOM 147 N ARG A 10 -1.440 -5.378 5.393 1.00 0.00 N ATOM 148 CA ARG A 10 -0.535 -6.557 5.276 1.00 0.00 C ATOM 149 C ARG A 10 0.961 -6.179 5.574 1.00 0.00 C ATOM 150 O ARG A 10 1.703 -7.027 6.076 1.00 0.00 O ATOM 151 CB ARG A 10 -0.595 -7.104 3.814 1.00 0.00 C ATOM 152 CG ARG A 10 -1.917 -7.342 3.024 1.00 0.00 C ATOM 153 CD ARG A 10 -1.740 -7.768 1.546 1.00 0.00 C ATOM 154 NE ARG A 10 -1.085 -6.696 0.734 1.00 0.00 N ATOM 155 CZ ARG A 10 -0.602 -6.829 -0.527 1.00 0.00 C ATOM 156 NH1 ARG A 10 -0.880 -7.830 -1.374 1.00 0.00 N ATOM 157 NH2 ARG A 10 0.210 -5.884 -0.963 1.00 0.00 N ATOM 0 H ARG A 10 -1.087 -4.555 4.904 1.00 0.00 H new ATOM 0 HA ARG A 10 -0.868 -7.298 6.002 1.00 0.00 H new ATOM 0 HB2 ARG A 10 0.002 -6.421 3.209 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -0.071 -8.060 3.825 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -2.495 -8.109 3.539 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -2.507 -6.426 3.052 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -1.141 -8.677 1.499 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.713 -8.005 1.117 1.00 0.00 H new ATOM 0 HE ARG A 10 -0.993 -5.778 1.169 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -1.507 -8.582 -1.087 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -0.465 -7.840 -2.306 1.00 0.00 H new ATOM 0 HH21 ARG A 10 0.449 -5.098 -0.359 1.00 0.00 H new ATOM 0 HH22 ARG A 10 0.599 -5.940 -1.904 1.00 0.00 H new ATOM 171 N ALA A 11 1.383 -4.958 5.158 1.00 0.00 N ATOM 172 CA ALA A 11 2.798 -4.526 5.006 1.00 0.00 C ATOM 173 C ALA A 11 3.300 -3.404 5.974 1.00 0.00 C ATOM 174 O ALA A 11 4.477 -3.028 5.936 1.00 0.00 O ATOM 175 CB ALA A 11 2.890 -4.032 3.554 1.00 0.00 C ATOM 0 H ALA A 11 0.724 -4.220 4.910 1.00 0.00 H new ATOM 0 HA ALA A 11 3.441 -5.369 5.259 1.00 0.00 H new ATOM 0 HB1 ALA A 11 3.905 -3.691 3.349 1.00 0.00 H new ATOM 0 HB2 ALA A 11 2.637 -4.847 2.876 1.00 0.00 H new ATOM 0 HB3 ALA A 11 2.193 -3.207 3.406 1.00 0.00 H new ATOM 181 N TYR A 12 2.381 -2.870 6.803 1.00 0.00 N ATOM 182 CA TYR A 12 2.488 -1.599 7.579 1.00 0.00 C ATOM 183 C TYR A 12 1.614 -1.694 8.874 1.00 0.00 C ATOM 184 O TYR A 12 2.187 -1.525 9.956 1.00 0.00 O ATOM 185 CB TYR A 12 2.242 -0.302 6.739 1.00 0.00 C ATOM 186 CG TYR A 12 1.023 -0.277 5.782 1.00 0.00 C ATOM 187 CD1 TYR A 12 -0.253 -0.020 6.264 1.00 0.00 C ATOM 188 CD2 TYR A 12 1.179 -0.609 4.439 1.00 0.00 C ATOM 189 CE1 TYR A 12 -1.345 -0.130 5.433 1.00 0.00 C ATOM 190 CE2 TYR A 12 0.078 -0.695 3.609 1.00 0.00 C ATOM 191 CZ TYR A 12 -1.183 -0.468 4.111 1.00 0.00 C ATOM 192 OH TYR A 12 -2.278 -0.576 3.297 1.00 0.00 O ATOM 0 H TYR A 12 1.488 -3.335 6.965 1.00 0.00 H new ATOM 0 HA TYR A 12 3.529 -1.489 7.882 1.00 0.00 H new ATOM 0 HB2 TYR A 12 2.139 0.532 7.434 1.00 0.00 H new ATOM 0 HB3 TYR A 12 3.137 -0.113 6.146 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -0.390 0.268 7.296 1.00 0.00 H new ATOM 0 HD2 TYR A 12 2.166 -0.800 4.044 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -2.336 0.051 5.823 1.00 0.00 H new ATOM 0 HE2 TYR A 12 0.207 -0.941 2.565 1.00 0.00 H new ATOM 0 HH TYR A 12 -2.172 0.018 2.525 1.00 0.00 H new ATOM 202 N GLY A 13 0.288 -1.983 8.777 1.00 0.00 N ATOM 203 CA GLY A 13 -0.571 -2.361 9.912 1.00 0.00 C ATOM 204 C GLY A 13 -1.085 -3.768 9.584 1.00 0.00 C ATOM 205 O GLY A 13 -1.839 -3.937 8.619 1.00 0.00 O ATOM 0 H GLY A 13 -0.214 -1.957 7.889 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -0.011 -2.356 10.847 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -1.396 -1.659 10.031 1.00 0.00 H new ATOM 209 N PHE A 14 -0.632 -4.752 10.373 1.00 0.00 N ATOM 210 CA PHE A 14 -0.691 -6.213 10.016 1.00 0.00 C ATOM 211 C PHE A 14 -2.057 -6.885 10.398 1.00 0.00 C ATOM 212 O PHE A 14 -2.148 -7.862 11.153 1.00 0.00 O ATOM 213 CB PHE A 14 0.566 -6.910 10.649 1.00 0.00 C ATOM 214 CG PHE A 14 1.962 -6.298 10.368 1.00 0.00 C ATOM 215 CD1 PHE A 14 2.538 -6.444 9.115 1.00 0.00 C ATOM 216 CD2 PHE A 14 2.414 -5.286 11.212 1.00 0.00 C ATOM 217 CE1 PHE A 14 3.383 -5.469 8.641 1.00 0.00 C ATOM 218 CE2 PHE A 14 3.244 -4.308 10.727 1.00 0.00 C ATOM 219 CZ PHE A 14 3.682 -4.371 9.423 1.00 0.00 C ATOM 0 H PHE A 14 -0.209 -4.577 11.285 1.00 0.00 H new ATOM 0 HA PHE A 14 -0.653 -6.334 8.933 1.00 0.00 H new ATOM 0 HB2 PHE A 14 0.424 -6.934 11.729 1.00 0.00 H new ATOM 0 HB3 PHE A 14 0.581 -7.945 10.306 1.00 0.00 H new ATOM 0 HD1 PHE A 14 2.324 -7.317 8.516 1.00 0.00 H new ATOM 0 HD2 PHE A 14 2.111 -5.272 12.248 1.00 0.00 H new ATOM 0 HE1 PHE A 14 3.814 -5.562 7.655 1.00 0.00 H new ATOM 0 HE2 PHE A 14 3.553 -3.493 11.364 1.00 0.00 H new ATOM 0 HZ PHE A 14 4.262 -3.558 9.010 1.00 0.00 H new ATOM 229 N ARG A 15 -3.150 -6.236 9.933 1.00 0.00 N ATOM 230 CA ARG A 15 -4.433 -6.042 10.706 1.00 0.00 C ATOM 231 C ARG A 15 -5.449 -5.162 9.892 1.00 0.00 C ATOM 232 O ARG A 15 -6.611 -5.571 9.800 1.00 0.00 O ATOM 233 CB ARG A 15 -4.357 -5.539 12.217 1.00 0.00 C ATOM 234 CG ARG A 15 -3.203 -4.607 12.704 1.00 0.00 C ATOM 235 CD ARG A 15 -3.174 -3.134 12.258 1.00 0.00 C ATOM 236 NE ARG A 15 -4.183 -2.297 12.975 1.00 0.00 N ATOM 237 CZ ARG A 15 -3.970 -1.539 14.085 1.00 0.00 C ATOM 238 NH1 ARG A 15 -2.786 -1.327 14.679 1.00 0.00 N ATOM 239 NH2 ARG A 15 -5.023 -0.960 14.630 1.00 0.00 N ATOM 0 H ARG A 15 -3.182 -5.822 9.001 1.00 0.00 H new ATOM 0 HA ARG A 15 -4.778 -7.070 10.819 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -5.293 -5.022 12.427 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -4.335 -6.428 12.847 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -3.214 -4.617 13.794 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -2.263 -5.061 12.390 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -2.179 -2.725 12.432 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -3.358 -3.079 11.185 1.00 0.00 H new ATOM 0 HE ARG A 15 -5.129 -2.293 12.593 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -1.941 -1.753 14.298 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -2.731 -0.740 15.511 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -5.947 -1.090 14.218 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -4.913 -0.382 15.463 1.00 0.00 H new ATOM 253 N GLY A 16 -5.035 -3.985 9.359 1.00 0.00 N ATOM 254 CA GLY A 16 -5.921 -2.926 8.832 1.00 0.00 C ATOM 255 C GLY A 16 -5.688 -1.590 9.603 1.00 0.00 C ATOM 256 O GLY A 16 -4.509 -1.372 9.921 1.00 0.00 O ATOM 0 H GLY A 16 -4.047 -3.743 9.284 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -5.730 -2.778 7.769 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -6.963 -3.233 8.929 1.00 0.00 H new ATOM 260 N PRO A 17 -6.635 -0.615 9.894 1.00 0.00 N ATOM 261 CA PRO A 17 -6.234 0.767 10.268 1.00 0.00 C ATOM 262 C PRO A 17 -5.615 0.866 11.711 1.00 0.00 C ATOM 263 O PRO A 17 -6.384 0.702 12.660 1.00 0.00 O ATOM 264 CB PRO A 17 -7.484 1.634 10.039 1.00 0.00 C ATOM 265 CG PRO A 17 -8.339 0.819 9.081 1.00 0.00 C ATOM 266 CD PRO A 17 -8.068 -0.622 9.495 1.00 0.00 C ATOM 0 HA PRO A 17 -5.412 1.129 9.651 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -8.010 1.828 10.974 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -7.223 2.603 9.613 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -9.396 1.071 9.174 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -8.059 0.997 8.043 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -8.711 -0.929 10.320 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -8.251 -1.315 8.674 1.00 0.00 H new ATOM 274 N GLY A 18 -4.317 1.062 12.066 1.00 0.00 N ATOM 275 CA GLY A 18 -3.137 1.320 11.184 1.00 0.00 C ATOM 276 C GLY A 18 -1.824 1.547 12.022 1.00 0.00 C ATOM 277 O GLY A 18 -1.722 0.859 13.048 1.00 0.00 O ATOM 0 H GLY A 18 -4.043 1.043 13.048 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -2.996 0.477 10.508 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -3.330 2.196 10.565 1.00 0.00 H new ATOM 281 N PRO A 19 -0.809 2.434 11.699 1.00 0.00 N ATOM 282 CA PRO A 19 -0.701 3.259 10.464 1.00 0.00 C ATOM 283 C PRO A 19 -0.405 2.454 9.158 1.00 0.00 C ATOM 284 O PRO A 19 0.298 1.448 9.259 1.00 0.00 O ATOM 285 CB PRO A 19 0.414 4.269 10.736 1.00 0.00 C ATOM 286 CG PRO A 19 0.541 4.283 12.254 1.00 0.00 C ATOM 287 CD PRO A 19 0.244 2.840 12.655 1.00 0.00 C ATOM 0 HA PRO A 19 -1.667 3.725 10.268 1.00 0.00 H new ATOM 0 HB2 PRO A 19 1.348 3.969 10.261 1.00 0.00 H new ATOM 0 HB3 PRO A 19 0.161 5.256 10.348 1.00 0.00 H new ATOM 0 HG2 PRO A 19 1.538 4.589 12.570 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -0.165 4.978 12.709 1.00 0.00 H new ATOM 0 HD2 PRO A 19 1.129 2.209 12.572 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -0.101 2.771 13.687 1.00 0.00 H new ATOM 295 N GLN A 20 -0.761 2.793 7.895 1.00 0.00 N ATOM 296 CA GLN A 20 -1.707 3.907 7.463 1.00 0.00 C ATOM 297 C GLN A 20 -3.177 3.427 7.305 1.00 0.00 C ATOM 298 O GLN A 20 -4.101 4.185 7.617 1.00 0.00 O ATOM 299 CB GLN A 20 -1.264 4.724 6.201 1.00 0.00 C ATOM 300 CG GLN A 20 0.245 5.086 6.043 1.00 0.00 C ATOM 301 CD GLN A 20 1.033 4.167 5.090 1.00 0.00 C ATOM 302 OE1 GLN A 20 1.305 4.539 3.949 1.00 0.00 O ATOM 303 NE2 GLN A 20 1.406 2.964 5.515 1.00 0.00 N ATOM 0 H GLN A 20 -0.390 2.285 7.093 1.00 0.00 H new ATOM 0 HA GLN A 20 -1.650 4.603 8.300 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -1.564 4.160 5.318 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -1.831 5.655 6.192 1.00 0.00 H new ATOM 0 HG2 GLN A 20 0.322 6.112 5.683 1.00 0.00 H new ATOM 0 HG3 GLN A 20 0.716 5.057 7.026 1.00 0.00 H new ATOM 0 HE21 GLN A 20 1.176 2.664 6.462 1.00 0.00 H new ATOM 0 HE22 GLN A 20 1.922 2.341 4.894 1.00 0.00 H new ATOM 312 N LEU A 21 -3.341 2.196 6.787 1.00 0.00 N ATOM 313 CA LEU A 21 -4.641 1.612 6.346 1.00 0.00 C ATOM 314 C LEU A 21 -4.850 0.239 6.994 1.00 0.00 C ATOM 315 O LEU A 21 -3.963 -0.436 7.517 1.00 0.00 O ATOM 316 CB LEU A 21 -4.731 1.490 4.787 1.00 0.00 C ATOM 317 CG LEU A 21 -4.765 2.821 3.938 1.00 0.00 C ATOM 318 CD1 LEU A 21 -4.319 2.576 2.484 1.00 0.00 C ATOM 319 CD2 LEU A 21 -6.124 3.576 3.950 1.00 0.00 C ATOM 320 OXT LEU A 21 -6.164 -0.149 6.930 1.00 0.00 O ATOM 0 H LEU A 21 -2.558 1.555 6.656 1.00 0.00 H new ATOM 0 HA LEU A 21 -5.431 2.291 6.669 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -3.879 0.900 4.449 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -5.628 0.919 4.548 1.00 0.00 H new ATOM 0 HG LEU A 21 -4.053 3.474 4.442 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -4.355 3.514 1.929 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -3.300 2.189 2.476 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -4.986 1.852 2.016 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -6.046 4.475 3.339 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -6.903 2.929 3.546 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -6.377 3.853 4.973 1.00 0.00 H new TER 333 LEU A 21