USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 178 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 GLU N :NH3+ 162:sc= 0.501 (180deg=-0.512) USER MOD Single : A 2 THR OG1 : rot 180:sc= -0.0803 USER MOD Single : A 3 SER OG : rot 180:sc= 0.00894 USER MOD Single : A 12 LYS NZ :NH3+ 160:sc= -0.198 (180deg=-0.963) USER MOD Single : A 13 MET CE :methyl 163:sc= -0.0125 (180deg=-0.37) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -1.03 K(o=-1,f=-1.9) USER MOD Single : A 23 ASN : amide:sc= -0.835 X(o=-0.84,f=-0.48) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -9.586 -5.306 -5.419 1.00 0.00 N ATOM 2 CA GLU A 1 -10.730 -4.759 -4.645 1.00 0.00 C ATOM 3 C GLU A 1 -11.191 -5.743 -3.574 1.00 0.00 C ATOM 4 O GLU A 1 -12.189 -6.442 -3.748 1.00 0.00 O ATOM 5 CB GLU A 1 -11.875 -4.457 -5.614 1.00 0.00 C ATOM 6 CG GLU A 1 -12.238 -5.629 -6.510 1.00 0.00 C ATOM 7 CD GLU A 1 -13.129 -5.223 -7.668 1.00 0.00 C ATOM 8 OE1 GLU A 1 -14.203 -4.637 -7.412 1.00 0.00 O ATOM 9 OE2 GLU A 1 -12.755 -5.491 -8.828 1.00 0.00 O ATOM 0 H1 GLU A 1 -9.488 -4.781 -6.311 1.00 0.00 H new ATOM 0 H2 GLU A 1 -8.713 -5.210 -4.862 1.00 0.00 H new ATOM 0 H3 GLU A 1 -9.756 -6.311 -5.626 1.00 0.00 H new ATOM 0 HA GLU A 1 -10.416 -3.846 -4.139 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -12.755 -4.161 -5.043 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -11.598 -3.606 -6.237 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -11.325 -6.080 -6.899 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -12.743 -6.392 -5.918 1.00 0.00 H new ATOM 18 N THR A 2 -10.459 -5.790 -2.466 1.00 0.00 N ATOM 19 CA THR A 2 -10.793 -6.688 -1.367 1.00 0.00 C ATOM 20 C THR A 2 -10.309 -6.122 -0.035 1.00 0.00 C ATOM 21 O THR A 2 -9.782 -5.011 0.023 1.00 0.00 O ATOM 22 CB THR A 2 -10.175 -8.067 -1.602 1.00 0.00 C ATOM 23 OG1 THR A 2 -8.763 -7.979 -1.675 1.00 0.00 O ATOM 24 CG2 THR A 2 -10.659 -8.731 -2.872 1.00 0.00 C ATOM 0 H THR A 2 -9.631 -5.217 -2.305 1.00 0.00 H new ATOM 0 HA THR A 2 -11.878 -6.785 -1.328 1.00 0.00 H new ATOM 0 HB THR A 2 -10.489 -8.672 -0.752 1.00 0.00 H new ATOM 0 HG1 THR A 2 -8.387 -8.872 -1.824 1.00 0.00 H new ATOM 0 HG21 THR A 2 -10.182 -9.705 -2.978 1.00 0.00 H new ATOM 0 HG22 THR A 2 -11.740 -8.860 -2.826 1.00 0.00 H new ATOM 0 HG23 THR A 2 -10.404 -8.107 -3.729 1.00 0.00 H new ATOM 32 N SER A 3 -10.492 -6.894 1.031 1.00 0.00 N ATOM 33 CA SER A 3 -10.074 -6.469 2.363 1.00 0.00 C ATOM 34 C SER A 3 -8.554 -6.486 2.487 1.00 0.00 C ATOM 35 O SER A 3 -7.962 -5.604 3.110 1.00 0.00 O ATOM 36 CB SER A 3 -10.696 -7.374 3.428 1.00 0.00 C ATOM 37 OG SER A 3 -11.997 -7.787 3.050 1.00 0.00 O ATOM 0 H SER A 3 -10.926 -7.816 0.999 1.00 0.00 H new ATOM 0 HA SER A 3 -10.421 -5.447 2.518 1.00 0.00 H new ATOM 0 HB2 SER A 3 -10.064 -8.249 3.581 1.00 0.00 H new ATOM 0 HB3 SER A 3 -10.742 -6.843 4.379 1.00 0.00 H new ATOM 0 HG SER A 3 -12.372 -8.366 3.747 1.00 0.00 H new ATOM 43 N GLU A 4 -7.928 -7.497 1.892 1.00 0.00 N ATOM 44 CA GLU A 4 -6.476 -7.629 1.938 1.00 0.00 C ATOM 45 C GLU A 4 -5.802 -6.448 1.246 1.00 0.00 C ATOM 46 O GLU A 4 -4.830 -5.890 1.757 1.00 0.00 O ATOM 47 CB GLU A 4 -6.042 -8.941 1.278 1.00 0.00 C ATOM 48 CG GLU A 4 -5.698 -10.036 2.274 1.00 0.00 C ATOM 49 CD GLU A 4 -5.771 -11.422 1.664 1.00 0.00 C ATOM 50 OE1 GLU A 4 -5.673 -11.530 0.423 1.00 0.00 O ATOM 51 OE2 GLU A 4 -5.924 -12.399 2.427 1.00 0.00 O ATOM 0 H GLU A 4 -8.403 -8.236 1.373 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.168 -7.638 2.983 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.842 -9.292 0.626 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -5.175 -8.751 0.645 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -4.694 -9.866 2.663 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -6.381 -9.979 3.121 1.00 0.00 H new ATOM 58 N GLU A 5 -6.323 -6.072 0.083 1.00 0.00 N ATOM 59 CA GLU A 5 -5.770 -4.958 -0.677 1.00 0.00 C ATOM 60 C GLU A 5 -5.822 -3.667 0.134 1.00 0.00 C ATOM 61 O GLU A 5 -4.930 -2.824 0.035 1.00 0.00 O ATOM 62 CB GLU A 5 -6.535 -4.779 -1.990 1.00 0.00 C ATOM 63 CG GLU A 5 -6.325 -5.918 -2.975 1.00 0.00 C ATOM 64 CD GLU A 5 -6.056 -5.426 -4.385 1.00 0.00 C ATOM 65 OE1 GLU A 5 -4.900 -5.053 -4.673 1.00 0.00 O ATOM 66 OE2 GLU A 5 -7.002 -5.417 -5.201 1.00 0.00 O ATOM 0 H GLU A 5 -7.127 -6.523 -0.353 1.00 0.00 H new ATOM 0 HA GLU A 5 -4.727 -5.185 -0.900 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -7.599 -4.690 -1.772 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -6.226 -3.844 -2.457 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -5.488 -6.532 -2.642 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -7.208 -6.558 -2.979 1.00 0.00 H new ATOM 73 N ARG A 6 -6.871 -3.519 0.936 1.00 0.00 N ATOM 74 CA ARG A 6 -7.039 -2.331 1.765 1.00 0.00 C ATOM 75 C ARG A 6 -5.885 -2.190 2.752 1.00 0.00 C ATOM 76 O ARG A 6 -5.370 -1.094 2.967 1.00 0.00 O ATOM 77 CB ARG A 6 -8.368 -2.395 2.521 1.00 0.00 C ATOM 78 CG ARG A 6 -8.694 -1.124 3.288 1.00 0.00 C ATOM 79 CD ARG A 6 -10.187 -0.841 3.291 1.00 0.00 C ATOM 80 NE ARG A 6 -10.556 0.144 4.305 1.00 0.00 N ATOM 81 CZ ARG A 6 -10.695 -0.139 5.598 1.00 0.00 C ATOM 82 NH1 ARG A 6 -10.497 -1.376 6.038 1.00 0.00 N ATOM 83 NH2 ARG A 6 -11.034 0.816 6.453 1.00 0.00 N ATOM 0 H ARG A 6 -7.618 -4.207 1.030 1.00 0.00 H new ATOM 0 HA ARG A 6 -7.043 -1.459 1.111 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -9.170 -2.597 1.812 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -8.340 -3.233 3.218 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -8.338 -1.216 4.314 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -8.164 -0.283 2.841 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -10.489 -0.480 2.308 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -10.731 -1.768 3.471 1.00 0.00 H new ATOM 0 HE ARG A 6 -10.717 1.105 4.004 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -10.237 -2.114 5.384 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -10.605 -1.588 7.030 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -11.188 1.768 6.120 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -11.141 0.599 7.444 1.00 0.00 H new ATOM 97 N ALA A 7 -5.485 -3.307 3.349 1.00 0.00 N ATOM 98 CA ALA A 7 -4.391 -3.308 4.313 1.00 0.00 C ATOM 99 C ALA A 7 -3.100 -2.808 3.675 1.00 0.00 C ATOM 100 O ALA A 7 -2.279 -2.166 4.331 1.00 0.00 O ATOM 101 CB ALA A 7 -4.192 -4.704 4.884 1.00 0.00 C ATOM 0 H ALA A 7 -5.902 -4.223 3.183 1.00 0.00 H new ATOM 0 HA ALA A 7 -4.653 -2.629 5.125 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.372 -4.690 5.602 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -5.106 -5.027 5.383 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -3.955 -5.397 4.077 1.00 0.00 H new ATOM 107 N ALA A 8 -2.927 -3.104 2.391 1.00 0.00 N ATOM 108 CA ALA A 8 -1.738 -2.684 1.663 1.00 0.00 C ATOM 109 C ALA A 8 -2.056 -1.550 0.692 1.00 0.00 C ATOM 110 O ALA A 8 -1.354 -1.355 -0.300 1.00 0.00 O ATOM 111 CB ALA A 8 -1.132 -3.864 0.917 1.00 0.00 C ATOM 0 H ALA A 8 -3.597 -3.634 1.834 1.00 0.00 H new ATOM 0 HA ALA A 8 -1.013 -2.313 2.387 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.244 -3.536 0.377 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -0.857 -4.642 1.629 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -1.861 -4.260 0.210 1.00 0.00 H new ATOM 117 N ARG A 9 -3.118 -0.804 0.984 1.00 0.00 N ATOM 118 CA ARG A 9 -3.525 0.309 0.136 1.00 0.00 C ATOM 119 C ARG A 9 -2.994 1.630 0.680 1.00 0.00 C ATOM 120 O ARG A 9 -2.169 2.288 0.048 1.00 0.00 O ATOM 121 CB ARG A 9 -5.050 0.364 0.027 1.00 0.00 C ATOM 122 CG ARG A 9 -5.546 1.198 -1.143 1.00 0.00 C ATOM 123 CD ARG A 9 -5.600 0.382 -2.425 1.00 0.00 C ATOM 124 NE ARG A 9 -6.035 1.184 -3.566 1.00 0.00 N ATOM 125 CZ ARG A 9 -6.497 0.668 -4.702 1.00 0.00 C ATOM 126 NH1 ARG A 9 -6.585 -0.648 -4.854 1.00 0.00 N ATOM 127 NH2 ARG A 9 -6.872 1.469 -5.691 1.00 0.00 N ATOM 0 H ARG A 9 -3.711 -0.951 1.801 1.00 0.00 H new ATOM 0 HA ARG A 9 -3.103 0.150 -0.856 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -5.436 -0.651 -0.071 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -5.458 0.772 0.952 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -6.538 1.590 -0.918 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -4.889 2.056 -1.284 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -4.615 -0.036 -2.630 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -6.281 -0.458 -2.292 1.00 0.00 H new ATOM 0 HE ARG A 9 -5.981 2.200 -3.487 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -6.298 -1.269 -4.098 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -6.940 -1.038 -5.727 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -6.806 2.481 -5.581 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -7.226 1.073 -6.562 1.00 0.00 H new ATOM 141 N LEU A 10 -3.477 2.009 1.856 1.00 0.00 N ATOM 142 CA LEU A 10 -3.056 3.250 2.493 1.00 0.00 C ATOM 143 C LEU A 10 -1.645 3.120 3.061 1.00 0.00 C ATOM 144 O LEU A 10 -0.900 4.098 3.127 1.00 0.00 O ATOM 145 CB LEU A 10 -4.032 3.634 3.607 1.00 0.00 C ATOM 146 CG LEU A 10 -5.511 3.444 3.266 1.00 0.00 C ATOM 147 CD1 LEU A 10 -6.026 2.130 3.834 1.00 0.00 C ATOM 148 CD2 LEU A 10 -6.335 4.612 3.789 1.00 0.00 C ATOM 0 H LEU A 10 -4.162 1.474 2.389 1.00 0.00 H new ATOM 0 HA LEU A 10 -3.053 4.034 1.735 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.800 3.042 4.492 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -3.867 4.679 3.870 1.00 0.00 H new ATOM 0 HG LEU A 10 -5.611 3.412 2.181 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -7.080 2.012 3.581 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -5.457 1.303 3.410 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -5.911 2.132 4.918 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -7.384 4.459 3.537 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -6.228 4.677 4.872 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -5.984 5.538 3.333 1.00 0.00 H new ATOM 160 N ALA A 11 -1.286 1.907 3.468 1.00 0.00 N ATOM 161 CA ALA A 11 0.034 1.650 4.030 1.00 0.00 C ATOM 162 C ALA A 11 1.039 1.311 2.935 1.00 0.00 C ATOM 163 O ALA A 11 1.959 2.084 2.660 1.00 0.00 O ATOM 164 CB ALA A 11 -0.037 0.524 5.050 1.00 0.00 C ATOM 0 H ALA A 11 -1.891 1.087 3.419 1.00 0.00 H new ATOM 0 HA ALA A 11 0.372 2.558 4.530 1.00 0.00 H new ATOM 0 HB1 ALA A 11 0.956 0.343 5.462 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.718 0.804 5.854 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.400 -0.383 4.566 1.00 0.00 H new ATOM 170 N LYS A 12 0.859 0.151 2.311 1.00 0.00 N ATOM 171 CA LYS A 12 1.751 -0.291 1.244 1.00 0.00 C ATOM 172 C LYS A 12 3.190 -0.388 1.741 1.00 0.00 C ATOM 173 O LYS A 12 4.131 -0.081 1.010 1.00 0.00 O ATOM 174 CB LYS A 12 1.673 0.669 0.056 1.00 0.00 C ATOM 175 CG LYS A 12 2.243 0.091 -1.230 1.00 0.00 C ATOM 176 CD LYS A 12 1.347 -0.999 -1.796 1.00 0.00 C ATOM 177 CE LYS A 12 2.062 -1.806 -2.868 1.00 0.00 C ATOM 178 NZ LYS A 12 3.378 -2.315 -2.394 1.00 0.00 N ATOM 0 H LYS A 12 0.104 -0.500 2.526 1.00 0.00 H new ATOM 0 HA LYS A 12 1.430 -1.282 0.924 1.00 0.00 H new ATOM 0 HB2 LYS A 12 0.632 0.946 -0.110 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.211 1.584 0.303 1.00 0.00 H new ATOM 0 HG2 LYS A 12 2.361 0.886 -1.967 1.00 0.00 H new ATOM 0 HG3 LYS A 12 3.236 -0.316 -1.039 1.00 0.00 H new ATOM 0 HD2 LYS A 12 1.027 -1.662 -0.992 1.00 0.00 H new ATOM 0 HD3 LYS A 12 0.447 -0.550 -2.216 1.00 0.00 H new ATOM 0 HE2 LYS A 12 1.435 -2.645 -3.169 1.00 0.00 H new ATOM 0 HE3 LYS A 12 2.210 -1.185 -3.752 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 3.676 -3.113 -2.990 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 4.086 -1.555 -2.453 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 3.293 -2.632 -1.407 1.00 0.00 H new ATOM 192 N MET A 13 3.352 -0.817 2.989 1.00 0.00 N ATOM 193 CA MET A 13 4.676 -0.954 3.582 1.00 0.00 C ATOM 194 C MET A 13 4.720 -2.131 4.553 1.00 0.00 C ATOM 195 O MET A 13 5.327 -2.048 5.620 1.00 0.00 O ATOM 196 CB MET A 13 5.070 0.337 4.305 1.00 0.00 C ATOM 197 CG MET A 13 6.463 0.831 3.953 1.00 0.00 C ATOM 198 SD MET A 13 7.764 -0.184 4.681 1.00 0.00 S ATOM 199 CE MET A 13 8.279 -1.146 3.261 1.00 0.00 C ATOM 0 H MET A 13 2.583 -1.075 3.608 1.00 0.00 H new ATOM 0 HA MET A 13 5.388 -1.144 2.779 1.00 0.00 H new ATOM 0 HB2 MET A 13 4.346 1.115 4.063 1.00 0.00 H new ATOM 0 HB3 MET A 13 5.013 0.173 5.381 1.00 0.00 H new ATOM 0 HG2 MET A 13 6.578 0.840 2.869 1.00 0.00 H new ATOM 0 HG3 MET A 13 6.576 1.860 4.294 1.00 0.00 H new ATOM 0 HE1 MET A 13 9.254 -1.592 3.458 1.00 0.00 H new ATOM 0 HE2 MET A 13 7.551 -1.934 3.072 1.00 0.00 H new ATOM 0 HE3 MET A 13 8.347 -0.498 2.387 1.00 0.00 H new ATOM 209 N SER A 14 4.072 -3.229 4.173 1.00 0.00 N ATOM 210 CA SER A 14 4.037 -4.423 5.009 1.00 0.00 C ATOM 211 C SER A 14 4.016 -5.685 4.154 1.00 0.00 C ATOM 212 O SER A 14 3.023 -5.980 3.489 1.00 0.00 O ATOM 213 CB SER A 14 2.814 -4.392 5.926 1.00 0.00 C ATOM 214 OG SER A 14 3.125 -4.909 7.210 1.00 0.00 O ATOM 0 H SER A 14 3.565 -3.316 3.292 1.00 0.00 H new ATOM 0 HA SER A 14 4.940 -4.436 5.620 1.00 0.00 H new ATOM 0 HB2 SER A 14 2.453 -3.368 6.021 1.00 0.00 H new ATOM 0 HB3 SER A 14 2.007 -4.975 5.481 1.00 0.00 H new ATOM 0 HG SER A 14 2.327 -4.877 7.778 1.00 0.00 H new ATOM 220 N ALA A 15 5.117 -6.428 4.175 1.00 0.00 N ATOM 221 CA ALA A 15 5.226 -7.659 3.402 1.00 0.00 C ATOM 222 C ALA A 15 5.059 -7.387 1.911 1.00 0.00 C ATOM 223 O ALA A 15 4.596 -6.318 1.513 1.00 0.00 O ATOM 224 CB ALA A 15 4.192 -8.670 3.875 1.00 0.00 C ATOM 0 H ALA A 15 5.948 -6.198 4.720 1.00 0.00 H new ATOM 0 HA ALA A 15 6.222 -8.072 3.560 1.00 0.00 H new ATOM 0 HB1 ALA A 15 4.284 -9.585 3.290 1.00 0.00 H new ATOM 0 HB2 ALA A 15 4.358 -8.895 4.929 1.00 0.00 H new ATOM 0 HB3 ALA A 15 3.192 -8.255 3.746 1.00 0.00 H new ATOM 230 N TYR A 16 5.439 -8.362 1.091 1.00 0.00 N ATOM 231 CA TYR A 16 5.331 -8.227 -0.356 1.00 0.00 C ATOM 232 C TYR A 16 3.894 -8.451 -0.818 1.00 0.00 C ATOM 233 O TYR A 16 2.975 -8.534 -0.003 1.00 0.00 O ATOM 234 CB TYR A 16 6.269 -9.217 -1.053 1.00 0.00 C ATOM 235 CG TYR A 16 7.415 -8.554 -1.784 1.00 0.00 C ATOM 236 CD1 TYR A 16 7.179 -7.689 -2.845 1.00 0.00 C ATOM 237 CD2 TYR A 16 8.732 -8.795 -1.414 1.00 0.00 C ATOM 238 CE1 TYR A 16 8.224 -7.081 -3.516 1.00 0.00 C ATOM 239 CE2 TYR A 16 9.782 -8.191 -2.080 1.00 0.00 C ATOM 240 CZ TYR A 16 9.522 -7.336 -3.130 1.00 0.00 C ATOM 241 OH TYR A 16 10.565 -6.732 -3.795 1.00 0.00 O ATOM 0 H TYR A 16 5.824 -9.253 1.404 1.00 0.00 H new ATOM 0 HA TYR A 16 5.623 -7.212 -0.625 1.00 0.00 H new ATOM 0 HB2 TYR A 16 6.673 -9.906 -0.311 1.00 0.00 H new ATOM 0 HB3 TYR A 16 5.693 -9.813 -1.761 1.00 0.00 H new ATOM 0 HD1 TYR A 16 6.163 -7.488 -3.151 1.00 0.00 H new ATOM 0 HD2 TYR A 16 8.939 -9.465 -0.593 1.00 0.00 H new ATOM 0 HE1 TYR A 16 8.024 -6.410 -4.338 1.00 0.00 H new ATOM 0 HE2 TYR A 16 10.801 -8.388 -1.780 1.00 0.00 H new ATOM 0 HH TYR A 16 11.415 -7.017 -3.398 1.00 0.00 H new ATOM 251 N ALA A 17 3.709 -8.548 -2.130 1.00 0.00 N ATOM 252 CA ALA A 17 2.384 -8.762 -2.701 1.00 0.00 C ATOM 253 C ALA A 17 2.412 -9.843 -3.776 1.00 0.00 C ATOM 254 O ALA A 17 1.525 -10.695 -3.836 1.00 0.00 O ATOM 255 CB ALA A 17 1.841 -7.461 -3.275 1.00 0.00 C ATOM 0 H ALA A 17 4.459 -8.482 -2.818 1.00 0.00 H new ATOM 0 HA ALA A 17 1.724 -9.100 -1.902 1.00 0.00 H new ATOM 0 HB1 ALA A 17 0.852 -7.635 -3.698 1.00 0.00 H new ATOM 0 HB2 ALA A 17 1.771 -6.715 -2.483 1.00 0.00 H new ATOM 0 HB3 ALA A 17 2.511 -7.100 -4.055 1.00 0.00 H new ATOM 261 N ALA A 18 3.435 -9.804 -4.625 1.00 0.00 N ATOM 262 CA ALA A 18 3.577 -10.780 -5.700 1.00 0.00 C ATOM 263 C ALA A 18 2.471 -10.619 -6.735 1.00 0.00 C ATOM 264 O ALA A 18 1.603 -11.481 -6.874 1.00 0.00 O ATOM 265 CB ALA A 18 3.579 -12.195 -5.137 1.00 0.00 C ATOM 0 H ALA A 18 4.178 -9.106 -4.589 1.00 0.00 H new ATOM 0 HA ALA A 18 4.531 -10.601 -6.196 1.00 0.00 H new ATOM 0 HB1 ALA A 18 3.686 -12.911 -5.952 1.00 0.00 H new ATOM 0 HB2 ALA A 18 4.411 -12.309 -4.443 1.00 0.00 H new ATOM 0 HB3 ALA A 18 2.641 -12.379 -4.613 1.00 0.00 H new ATOM 271 N GLN A 19 2.509 -9.508 -7.464 1.00 0.00 N ATOM 272 CA GLN A 19 1.512 -9.231 -8.489 1.00 0.00 C ATOM 273 C GLN A 19 2.076 -8.300 -9.559 1.00 0.00 C ATOM 274 O GLN A 19 1.339 -7.541 -10.188 1.00 0.00 O ATOM 275 CB GLN A 19 0.263 -8.607 -7.862 1.00 0.00 C ATOM 276 CG GLN A 19 -0.506 -9.561 -6.961 1.00 0.00 C ATOM 277 CD GLN A 19 -1.001 -10.788 -7.702 1.00 0.00 C ATOM 278 OE1 GLN A 19 -1.232 -10.747 -8.910 1.00 0.00 O ATOM 279 NE2 GLN A 19 -1.168 -11.889 -6.978 1.00 0.00 N ATOM 0 H GLN A 19 3.221 -8.785 -7.363 1.00 0.00 H new ATOM 0 HA GLN A 19 1.240 -10.176 -8.960 1.00 0.00 H new ATOM 0 HB2 GLN A 19 0.556 -7.731 -7.284 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -0.397 -8.259 -8.656 1.00 0.00 H new ATOM 0 HG2 GLN A 19 0.135 -9.873 -6.136 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -1.356 -9.037 -6.524 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -0.964 -11.878 -5.979 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -1.500 -12.745 -7.421 1.00 0.00 H new ATOM 288 N ARG A 20 3.390 -8.364 -9.759 1.00 0.00 N ATOM 289 CA ARG A 20 4.054 -7.527 -10.751 1.00 0.00 C ATOM 290 C ARG A 20 5.498 -7.975 -10.959 1.00 0.00 C ATOM 291 O ARG A 20 5.961 -8.107 -12.091 1.00 0.00 O ATOM 292 CB ARG A 20 4.014 -6.059 -10.320 1.00 0.00 C ATOM 293 CG ARG A 20 3.462 -5.127 -11.387 1.00 0.00 C ATOM 294 CD ARG A 20 2.410 -4.187 -10.820 1.00 0.00 C ATOM 295 NE ARG A 20 2.967 -2.880 -10.483 1.00 0.00 N ATOM 296 CZ ARG A 20 2.236 -1.847 -10.067 1.00 0.00 C ATOM 297 NH1 ARG A 20 0.921 -1.966 -9.938 1.00 0.00 N ATOM 298 NH2 ARG A 20 2.823 -0.693 -9.781 1.00 0.00 N ATOM 0 H ARG A 20 4.015 -8.987 -9.247 1.00 0.00 H new ATOM 0 HA ARG A 20 3.522 -7.632 -11.697 1.00 0.00 H new ATOM 0 HB2 ARG A 20 3.405 -5.969 -9.421 1.00 0.00 H new ATOM 0 HB3 ARG A 20 5.022 -5.739 -10.056 1.00 0.00 H new ATOM 0 HG2 ARG A 20 4.276 -4.545 -11.819 1.00 0.00 H new ATOM 0 HG3 ARG A 20 3.027 -5.715 -12.195 1.00 0.00 H new ATOM 0 HD2 ARG A 20 1.607 -4.062 -11.546 1.00 0.00 H new ATOM 0 HD3 ARG A 20 1.968 -4.633 -9.929 1.00 0.00 H new ATOM 0 HE ARG A 20 3.975 -2.750 -10.571 1.00 0.00 H new ATOM 0 HH11 ARG A 20 0.465 -2.852 -10.158 1.00 0.00 H new ATOM 0 HH12 ARG A 20 0.366 -1.172 -9.619 1.00 0.00 H new ATOM 0 HH21 ARG A 20 3.834 -0.597 -9.880 1.00 0.00 H new ATOM 0 HH22 ARG A 20 2.264 0.098 -9.462 1.00 0.00 H new ATOM 312 N LEU A 21 6.204 -8.205 -9.856 1.00 0.00 N ATOM 313 CA LEU A 21 7.596 -8.638 -9.918 1.00 0.00 C ATOM 314 C LEU A 21 8.014 -9.308 -8.612 1.00 0.00 C ATOM 315 O LEU A 21 8.521 -8.653 -7.701 1.00 0.00 O ATOM 316 CB LEU A 21 8.511 -7.446 -10.210 1.00 0.00 C ATOM 317 CG LEU A 21 9.657 -7.734 -11.181 1.00 0.00 C ATOM 318 CD1 LEU A 21 10.249 -6.435 -11.707 1.00 0.00 C ATOM 319 CD2 LEU A 21 10.730 -8.572 -10.502 1.00 0.00 C ATOM 0 H LEU A 21 5.836 -8.099 -8.911 1.00 0.00 H new ATOM 0 HA LEU A 21 7.690 -9.364 -10.725 1.00 0.00 H new ATOM 0 HB2 LEU A 21 7.907 -6.634 -10.615 1.00 0.00 H new ATOM 0 HB3 LEU A 21 8.932 -7.091 -9.269 1.00 0.00 H new ATOM 0 HG LEU A 21 9.261 -8.298 -12.025 1.00 0.00 H new ATOM 0 HD11 LEU A 21 11.063 -6.659 -12.396 1.00 0.00 H new ATOM 0 HD12 LEU A 21 9.477 -5.868 -12.228 1.00 0.00 H new ATOM 0 HD13 LEU A 21 10.631 -5.846 -10.874 1.00 0.00 H new ATOM 0 HD21 LEU A 21 11.538 -8.768 -11.206 1.00 0.00 H new ATOM 0 HD22 LEU A 21 11.123 -8.032 -9.640 1.00 0.00 H new ATOM 0 HD23 LEU A 21 10.299 -9.517 -10.172 1.00 0.00 H new ATOM 331 N ALA A 22 7.799 -10.617 -8.528 1.00 0.00 N ATOM 332 CA ALA A 22 8.153 -11.375 -7.335 1.00 0.00 C ATOM 333 C ALA A 22 9.228 -12.412 -7.642 1.00 0.00 C ATOM 334 O ALA A 22 10.332 -12.354 -7.101 1.00 0.00 O ATOM 335 CB ALA A 22 6.918 -12.048 -6.752 1.00 0.00 C ATOM 0 H ALA A 22 7.381 -11.174 -9.273 1.00 0.00 H new ATOM 0 HA ALA A 22 8.556 -10.680 -6.599 1.00 0.00 H new ATOM 0 HB1 ALA A 22 7.197 -12.611 -5.861 1.00 0.00 H new ATOM 0 HB2 ALA A 22 6.182 -11.290 -6.486 1.00 0.00 H new ATOM 0 HB3 ALA A 22 6.490 -12.726 -7.491 1.00 0.00 H new ATOM 341 N ASN A 23 8.898 -13.362 -8.512 1.00 0.00 N ATOM 342 CA ASN A 23 9.836 -14.412 -8.889 1.00 0.00 C ATOM 343 C ASN A 23 10.880 -13.882 -9.867 1.00 0.00 C ATOM 344 O ASN A 23 10.865 -12.665 -10.146 1.00 0.00 O ATOM 345 CB ASN A 23 9.089 -15.592 -9.513 1.00 0.00 C ATOM 346 CG ASN A 23 9.964 -16.822 -9.653 1.00 0.00 C ATOM 347 OD1 ASN A 23 10.170 -17.564 -8.692 1.00 0.00 O ATOM 348 ND2 ASN A 23 10.485 -17.045 -10.854 1.00 0.00 N ATOM 349 OXT ASN A 23 11.706 -14.689 -10.342 1.00 0.00 O ATOM 0 H ASN A 23 7.988 -13.425 -8.969 1.00 0.00 H new ATOM 0 HA ASN A 23 10.347 -14.750 -7.987 1.00 0.00 H new ATOM 0 HB2 ASN A 23 8.222 -15.835 -8.899 1.00 0.00 H new ATOM 0 HB3 ASN A 23 8.714 -15.303 -10.495 1.00 0.00 H new ATOM 0 HD21 ASN A 23 11.082 -17.857 -11.008 1.00 0.00 H new ATOM 0 HD22 ASN A 23 10.288 -16.404 -11.622 1.00 0.00 H new TER 356 ASN A 23