USER MOD reduce.3.24.130724 H: found=0, std=0, add=193, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 194 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 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot -92:sc= 1.29 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.838 K(o=-0.84,f=-5.5!) USER MOD Single : A 22 THR OG1 : rot 177:sc= -0.687 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.0826 X(o=-0.083,f=-0.15) USER MOD ----------------------------------------------------------------- ATOM 21 N GLU A 3 11.572 7.782 -10.525 1.00 0.00 N ATOM 22 CA GLU A 3 10.156 7.859 -10.065 1.00 0.00 C ATOM 23 C GLU A 3 9.466 6.514 -10.300 1.00 0.00 C ATOM 24 O GLU A 3 8.448 6.217 -9.708 1.00 0.00 O ATOM 25 CB GLU A 3 9.424 8.950 -10.848 1.00 0.00 C ATOM 26 CG GLU A 3 9.409 8.589 -12.334 1.00 0.00 C ATOM 27 CD GLU A 3 9.028 9.823 -13.154 1.00 0.00 C ATOM 28 OE1 GLU A 3 7.864 10.186 -13.137 1.00 0.00 O ATOM 29 OE2 GLU A 3 9.909 10.385 -13.784 1.00 0.00 O ATOM 0 HA GLU A 3 10.134 8.096 -9.001 1.00 0.00 H new ATOM 0 HB2 GLU A 3 8.404 9.056 -10.478 1.00 0.00 H new ATOM 0 HB3 GLU A 3 9.917 9.911 -10.701 1.00 0.00 H new ATOM 0 HG2 GLU A 3 10.389 8.224 -12.641 1.00 0.00 H new ATOM 0 HG3 GLU A 3 8.697 7.784 -12.517 1.00 0.00 H new ATOM 36 N LYS A 4 10.011 5.698 -11.161 1.00 0.00 N ATOM 37 CA LYS A 4 9.385 4.373 -11.430 1.00 0.00 C ATOM 38 C LYS A 4 9.476 3.506 -10.174 1.00 0.00 C ATOM 39 O LYS A 4 8.477 3.109 -9.607 1.00 0.00 O ATOM 40 CB LYS A 4 10.116 3.686 -12.585 1.00 0.00 C ATOM 41 CG LYS A 4 9.392 3.987 -13.898 1.00 0.00 C ATOM 42 CD LYS A 4 9.734 5.407 -14.356 1.00 0.00 C ATOM 43 CE LYS A 4 9.186 5.637 -15.765 1.00 0.00 C ATOM 44 NZ LYS A 4 10.318 5.708 -16.733 1.00 0.00 N ATOM 0 H LYS A 4 10.862 5.892 -11.689 1.00 0.00 H new ATOM 0 HA LYS A 4 8.338 4.512 -11.700 1.00 0.00 H new ATOM 0 HB2 LYS A 4 11.147 4.037 -12.637 1.00 0.00 H new ATOM 0 HB3 LYS A 4 10.154 2.610 -12.417 1.00 0.00 H new ATOM 0 HG2 LYS A 4 9.686 3.267 -14.661 1.00 0.00 H new ATOM 0 HG3 LYS A 4 8.315 3.886 -13.763 1.00 0.00 H new ATOM 0 HD2 LYS A 4 9.308 6.135 -13.666 1.00 0.00 H new ATOM 0 HD3 LYS A 4 10.814 5.553 -14.347 1.00 0.00 H new ATOM 0 HE2 LYS A 4 8.509 4.828 -16.040 1.00 0.00 H new ATOM 0 HE3 LYS A 4 8.609 6.561 -15.796 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 9.946 5.864 -17.691 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 10.948 6.494 -16.474 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 10.851 4.815 -16.710 1.00 0.00 H new ATOM 58 N MET A 5 10.667 3.212 -9.730 1.00 0.00 N ATOM 59 CA MET A 5 10.817 2.375 -8.507 1.00 0.00 C ATOM 60 C MET A 5 10.231 3.125 -7.310 1.00 0.00 C ATOM 61 O MET A 5 9.942 2.546 -6.281 1.00 0.00 O ATOM 62 CB MET A 5 12.300 2.093 -8.259 1.00 0.00 C ATOM 63 CG MET A 5 12.474 0.643 -7.803 1.00 0.00 C ATOM 64 SD MET A 5 13.033 0.615 -6.081 1.00 0.00 S ATOM 65 CE MET A 5 14.531 -0.366 -6.347 1.00 0.00 C ATOM 0 H MET A 5 11.541 3.515 -10.160 1.00 0.00 H new ATOM 0 HA MET A 5 10.289 1.431 -8.642 1.00 0.00 H new ATOM 0 HB2 MET A 5 12.872 2.270 -9.170 1.00 0.00 H new ATOM 0 HB3 MET A 5 12.689 2.773 -7.501 1.00 0.00 H new ATOM 0 HG2 MET A 5 11.531 0.105 -7.899 1.00 0.00 H new ATOM 0 HG3 MET A 5 13.198 0.135 -8.440 1.00 0.00 H new ATOM 0 HE1 MET A 5 15.045 -0.510 -5.397 1.00 0.00 H new ATOM 0 HE2 MET A 5 14.261 -1.336 -6.764 1.00 0.00 H new ATOM 0 HE3 MET A 5 15.190 0.156 -7.041 1.00 0.00 H new ATOM 75 N SER A 6 10.055 4.411 -7.436 1.00 0.00 N ATOM 76 CA SER A 6 9.488 5.201 -6.309 1.00 0.00 C ATOM 77 C SER A 6 7.971 4.999 -6.259 1.00 0.00 C ATOM 78 O SER A 6 7.371 4.988 -5.202 1.00 0.00 O ATOM 79 CB SER A 6 9.798 6.683 -6.522 1.00 0.00 C ATOM 80 OG SER A 6 9.626 7.380 -5.295 1.00 0.00 O ATOM 0 H SER A 6 10.280 4.949 -8.273 1.00 0.00 H new ATOM 0 HA SER A 6 9.930 4.868 -5.370 1.00 0.00 H new ATOM 0 HB2 SER A 6 10.819 6.805 -6.882 1.00 0.00 H new ATOM 0 HB3 SER A 6 9.139 7.098 -7.285 1.00 0.00 H new ATOM 0 HG SER A 6 9.825 8.330 -5.428 1.00 0.00 H new ATOM 86 N THR A 7 7.349 4.835 -7.394 1.00 0.00 N ATOM 87 CA THR A 7 5.873 4.632 -7.414 1.00 0.00 C ATOM 88 C THR A 7 5.562 3.154 -7.171 1.00 0.00 C ATOM 89 O THR A 7 4.458 2.792 -6.815 1.00 0.00 O ATOM 90 CB THR A 7 5.317 5.058 -8.775 1.00 0.00 C ATOM 91 OG1 THR A 7 6.248 4.712 -9.792 1.00 0.00 O ATOM 92 CG2 THR A 7 5.087 6.570 -8.782 1.00 0.00 C ATOM 0 H THR A 7 7.800 4.833 -8.309 1.00 0.00 H new ATOM 0 HA THR A 7 5.410 5.234 -6.632 1.00 0.00 H new ATOM 0 HB THR A 7 4.371 4.549 -8.959 1.00 0.00 H new ATOM 0 HG1 THR A 7 6.847 5.470 -9.959 1.00 0.00 H new ATOM 0 HG21 THR A 7 4.691 6.873 -9.751 1.00 0.00 H new ATOM 0 HG22 THR A 7 4.374 6.833 -8.000 1.00 0.00 H new ATOM 0 HG23 THR A 7 6.031 7.083 -8.599 1.00 0.00 H new ATOM 100 N ALA A 8 6.530 2.298 -7.352 1.00 0.00 N ATOM 101 CA ALA A 8 6.294 0.848 -7.125 1.00 0.00 C ATOM 102 C ALA A 8 6.505 0.543 -5.645 1.00 0.00 C ATOM 103 O ALA A 8 5.770 -0.210 -5.037 1.00 0.00 O ATOM 104 CB ALA A 8 7.279 0.031 -7.962 1.00 0.00 C ATOM 0 H ALA A 8 7.475 2.543 -7.648 1.00 0.00 H new ATOM 0 HA ALA A 8 5.277 0.587 -7.417 1.00 0.00 H new ATOM 0 HB1 ALA A 8 7.105 -1.032 -7.794 1.00 0.00 H new ATOM 0 HB2 ALA A 8 7.136 0.260 -9.018 1.00 0.00 H new ATOM 0 HB3 ALA A 8 8.299 0.282 -7.671 1.00 0.00 H new ATOM 110 N ILE A 9 7.510 1.131 -5.059 1.00 0.00 N ATOM 111 CA ILE A 9 7.779 0.884 -3.620 1.00 0.00 C ATOM 112 C ILE A 9 6.757 1.641 -2.774 1.00 0.00 C ATOM 113 O ILE A 9 6.393 1.212 -1.701 1.00 0.00 O ATOM 114 CB ILE A 9 9.190 1.359 -3.268 1.00 0.00 C ATOM 115 CG1 ILE A 9 9.314 2.855 -3.562 1.00 0.00 C ATOM 116 CG2 ILE A 9 10.212 0.591 -4.109 1.00 0.00 C ATOM 117 CD1 ILE A 9 9.457 3.623 -2.247 1.00 0.00 C ATOM 0 H ILE A 9 8.157 1.773 -5.518 1.00 0.00 H new ATOM 0 HA ILE A 9 7.700 -0.184 -3.416 1.00 0.00 H new ATOM 0 HB ILE A 9 9.379 1.179 -2.210 1.00 0.00 H new ATOM 0 HG12 ILE A 9 10.178 3.041 -4.200 1.00 0.00 H new ATOM 0 HG13 ILE A 9 8.436 3.204 -4.106 1.00 0.00 H new ATOM 0 HG21 ILE A 9 11.217 0.929 -3.858 1.00 0.00 H new ATOM 0 HG22 ILE A 9 10.126 -0.476 -3.902 1.00 0.00 H new ATOM 0 HG23 ILE A 9 10.022 0.771 -5.167 1.00 0.00 H new ATOM 0 HD11 ILE A 9 9.545 4.689 -2.456 1.00 0.00 H new ATOM 0 HD12 ILE A 9 8.579 3.447 -1.625 1.00 0.00 H new ATOM 0 HD13 ILE A 9 10.349 3.281 -1.721 1.00 0.00 H new ATOM 129 N SER A 10 6.283 2.761 -3.250 1.00 0.00 N ATOM 130 CA SER A 10 5.278 3.530 -2.465 1.00 0.00 C ATOM 131 C SER A 10 3.914 2.861 -2.617 1.00 0.00 C ATOM 132 O SER A 10 3.209 2.640 -1.653 1.00 0.00 O ATOM 133 CB SER A 10 5.206 4.965 -2.986 1.00 0.00 C ATOM 134 OG SER A 10 5.884 5.827 -2.082 1.00 0.00 O ATOM 0 H SER A 10 6.547 3.174 -4.144 1.00 0.00 H new ATOM 0 HA SER A 10 5.566 3.547 -1.414 1.00 0.00 H new ATOM 0 HB2 SER A 10 5.659 5.028 -3.976 1.00 0.00 H new ATOM 0 HB3 SER A 10 4.166 5.274 -3.091 1.00 0.00 H new ATOM 0 HG SER A 10 5.841 6.748 -2.414 1.00 0.00 H new ATOM 140 N VAL A 11 3.538 2.529 -3.822 1.00 0.00 N ATOM 141 CA VAL A 11 2.224 1.866 -4.032 1.00 0.00 C ATOM 142 C VAL A 11 2.216 0.535 -3.277 1.00 0.00 C ATOM 143 O VAL A 11 1.182 0.048 -2.867 1.00 0.00 O ATOM 144 CB VAL A 11 2.012 1.616 -5.526 1.00 0.00 C ATOM 145 CG1 VAL A 11 0.862 0.625 -5.727 1.00 0.00 C ATOM 146 CG2 VAL A 11 1.667 2.938 -6.217 1.00 0.00 C ATOM 0 H VAL A 11 4.085 2.689 -4.668 1.00 0.00 H new ATOM 0 HA VAL A 11 1.421 2.503 -3.661 1.00 0.00 H new ATOM 0 HB VAL A 11 2.924 1.202 -5.955 1.00 0.00 H new ATOM 0 HG11 VAL A 11 0.715 0.450 -6.793 1.00 0.00 H new ATOM 0 HG12 VAL A 11 1.103 -0.317 -5.234 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -0.052 1.036 -5.297 1.00 0.00 H new ATOM 0 HG21 VAL A 11 1.515 2.763 -7.282 1.00 0.00 H new ATOM 0 HG22 VAL A 11 0.755 3.348 -5.783 1.00 0.00 H new ATOM 0 HG23 VAL A 11 2.485 3.645 -6.078 1.00 0.00 H new ATOM 156 N LEU A 12 3.367 -0.056 -3.086 1.00 0.00 N ATOM 157 CA LEU A 12 3.423 -1.350 -2.354 1.00 0.00 C ATOM 158 C LEU A 12 2.879 -1.157 -0.937 1.00 0.00 C ATOM 159 O LEU A 12 2.063 -1.926 -0.466 1.00 0.00 O ATOM 160 CB LEU A 12 4.872 -1.833 -2.286 1.00 0.00 C ATOM 161 CG LEU A 12 5.136 -2.814 -3.429 1.00 0.00 C ATOM 162 CD1 LEU A 12 6.604 -3.243 -3.406 1.00 0.00 C ATOM 163 CD2 LEU A 12 4.242 -4.044 -3.259 1.00 0.00 C ATOM 0 H LEU A 12 4.267 0.303 -3.405 1.00 0.00 H new ATOM 0 HA LEU A 12 2.818 -2.092 -2.876 1.00 0.00 H new ATOM 0 HB2 LEU A 12 5.553 -0.985 -2.356 1.00 0.00 H new ATOM 0 HB3 LEU A 12 5.061 -2.316 -1.327 1.00 0.00 H new ATOM 0 HG LEU A 12 4.915 -2.331 -4.381 1.00 0.00 H new ATOM 0 HD11 LEU A 12 6.792 -3.942 -4.221 1.00 0.00 H new ATOM 0 HD12 LEU A 12 7.241 -2.367 -3.526 1.00 0.00 H new ATOM 0 HD13 LEU A 12 6.827 -3.726 -2.455 1.00 0.00 H new ATOM 0 HD21 LEU A 12 4.429 -4.745 -4.073 1.00 0.00 H new ATOM 0 HD22 LEU A 12 4.464 -4.526 -2.307 1.00 0.00 H new ATOM 0 HD23 LEU A 12 3.196 -3.739 -3.276 1.00 0.00 H new ATOM 175 N LEU A 13 3.318 -0.134 -0.251 1.00 0.00 N ATOM 176 CA LEU A 13 2.814 0.099 1.134 1.00 0.00 C ATOM 177 C LEU A 13 1.360 0.568 1.069 1.00 0.00 C ATOM 178 O LEU A 13 0.541 0.198 1.885 1.00 0.00 O ATOM 179 CB LEU A 13 3.658 1.176 1.825 1.00 0.00 C ATOM 180 CG LEU A 13 5.082 0.662 2.070 1.00 0.00 C ATOM 181 CD1 LEU A 13 5.045 -0.794 2.541 1.00 0.00 C ATOM 182 CD2 LEU A 13 5.881 0.759 0.771 1.00 0.00 C ATOM 0 H LEU A 13 4.000 0.546 -0.588 1.00 0.00 H new ATOM 0 HA LEU A 13 2.882 -0.830 1.700 1.00 0.00 H new ATOM 0 HB2 LEU A 13 3.690 2.074 1.208 1.00 0.00 H new ATOM 0 HB3 LEU A 13 3.197 1.456 2.772 1.00 0.00 H new ATOM 0 HG LEU A 13 5.555 1.269 2.842 1.00 0.00 H new ATOM 0 HD11 LEU A 13 6.062 -1.147 2.711 1.00 0.00 H new ATOM 0 HD12 LEU A 13 4.477 -0.862 3.469 1.00 0.00 H new ATOM 0 HD13 LEU A 13 4.570 -1.411 1.779 1.00 0.00 H new ATOM 0 HD21 LEU A 13 6.895 0.395 0.939 1.00 0.00 H new ATOM 0 HD22 LEU A 13 5.401 0.153 0.002 1.00 0.00 H new ATOM 0 HD23 LEU A 13 5.918 1.798 0.444 1.00 0.00 H new ATOM 194 N ALA A 14 1.037 1.386 0.104 1.00 0.00 N ATOM 195 CA ALA A 14 -0.362 1.885 -0.014 1.00 0.00 C ATOM 196 C ALA A 14 -1.338 0.718 0.143 1.00 0.00 C ATOM 197 O ALA A 14 -2.271 0.777 0.920 1.00 0.00 O ATOM 198 CB ALA A 14 -0.556 2.534 -1.386 1.00 0.00 C ATOM 0 H ALA A 14 1.682 1.730 -0.607 1.00 0.00 H new ATOM 0 HA ALA A 14 -0.552 2.621 0.767 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.579 2.900 -1.474 1.00 0.00 H new ATOM 0 HB2 ALA A 14 0.138 3.367 -1.496 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -0.365 1.798 -2.167 1.00 0.00 H new ATOM 204 N GLN A 15 -1.135 -0.341 -0.591 1.00 0.00 N ATOM 205 CA GLN A 15 -2.055 -1.510 -0.487 1.00 0.00 C ATOM 206 C GLN A 15 -1.875 -2.190 0.873 1.00 0.00 C ATOM 207 O GLN A 15 -2.832 -2.497 1.556 1.00 0.00 O ATOM 208 CB GLN A 15 -1.731 -2.509 -1.601 1.00 0.00 C ATOM 209 CG GLN A 15 -2.937 -2.645 -2.533 1.00 0.00 C ATOM 210 CD GLN A 15 -3.686 -3.940 -2.215 1.00 0.00 C ATOM 211 OE1 GLN A 15 -4.235 -4.089 -1.142 1.00 0.00 O ATOM 212 NE2 GLN A 15 -3.730 -4.890 -3.109 1.00 0.00 N ATOM 0 H GLN A 15 -0.372 -0.448 -1.259 1.00 0.00 H new ATOM 0 HA GLN A 15 -3.086 -1.169 -0.586 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -0.860 -2.173 -2.163 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -1.479 -3.479 -1.172 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -3.601 -1.789 -2.412 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -2.608 -2.649 -3.572 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -3.269 -4.764 -4.010 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -4.226 -5.758 -2.907 1.00 0.00 H new ATOM 221 N ALA A 16 -0.655 -2.432 1.265 1.00 0.00 N ATOM 222 CA ALA A 16 -0.404 -3.099 2.575 1.00 0.00 C ATOM 223 C ALA A 16 -1.338 -2.527 3.645 1.00 0.00 C ATOM 224 O ALA A 16 -2.023 -3.255 4.336 1.00 0.00 O ATOM 225 CB ALA A 16 1.050 -2.865 2.991 1.00 0.00 C ATOM 0 H ALA A 16 0.183 -2.196 0.733 1.00 0.00 H new ATOM 0 HA ALA A 16 -0.593 -4.168 2.474 1.00 0.00 H new ATOM 0 HB1 ALA A 16 1.237 -3.351 3.948 1.00 0.00 H new ATOM 0 HB2 ALA A 16 1.716 -3.282 2.236 1.00 0.00 H new ATOM 0 HB3 ALA A 16 1.234 -1.795 3.086 1.00 0.00 H new ATOM 231 N VAL A 17 -1.365 -1.231 3.797 1.00 0.00 N ATOM 232 CA VAL A 17 -2.249 -0.619 4.831 1.00 0.00 C ATOM 233 C VAL A 17 -3.673 -0.484 4.286 1.00 0.00 C ATOM 234 O VAL A 17 -4.628 -0.423 5.033 1.00 0.00 O ATOM 235 CB VAL A 17 -1.713 0.766 5.202 1.00 0.00 C ATOM 236 CG1 VAL A 17 -2.561 1.358 6.329 1.00 0.00 C ATOM 237 CG2 VAL A 17 -0.261 0.642 5.670 1.00 0.00 C ATOM 0 H VAL A 17 -0.814 -0.569 3.251 1.00 0.00 H new ATOM 0 HA VAL A 17 -2.263 -1.257 5.715 1.00 0.00 H new ATOM 0 HB VAL A 17 -1.761 1.418 4.330 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -2.179 2.344 6.593 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -3.596 1.447 5.998 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -2.514 0.706 7.201 1.00 0.00 H new ATOM 0 HG21 VAL A 17 0.122 1.628 5.934 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -0.214 -0.011 6.541 1.00 0.00 H new ATOM 0 HG23 VAL A 17 0.345 0.221 4.868 1.00 0.00 H new ATOM 247 N PHE A 18 -3.825 -0.436 2.992 1.00 0.00 N ATOM 248 CA PHE A 18 -5.189 -0.304 2.406 1.00 0.00 C ATOM 249 C PHE A 18 -6.092 -1.405 2.965 1.00 0.00 C ATOM 250 O PHE A 18 -7.064 -1.141 3.643 1.00 0.00 O ATOM 251 CB PHE A 18 -5.106 -0.438 0.885 1.00 0.00 C ATOM 252 CG PHE A 18 -6.146 0.447 0.241 1.00 0.00 C ATOM 253 CD1 PHE A 18 -5.969 1.835 0.221 1.00 0.00 C ATOM 254 CD2 PHE A 18 -7.285 -0.122 -0.340 1.00 0.00 C ATOM 255 CE1 PHE A 18 -6.932 2.655 -0.379 1.00 0.00 C ATOM 256 CE2 PHE A 18 -8.249 0.698 -0.940 1.00 0.00 C ATOM 257 CZ PHE A 18 -8.072 2.087 -0.959 1.00 0.00 C ATOM 0 H PHE A 18 -3.064 -0.482 2.314 1.00 0.00 H new ATOM 0 HA PHE A 18 -5.602 0.671 2.663 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -4.111 -0.158 0.539 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -5.265 -1.476 0.592 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -5.089 2.274 0.668 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -7.421 -1.193 -0.326 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -6.795 3.726 -0.394 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -9.128 0.259 -1.388 1.00 0.00 H new ATOM 0 HZ PHE A 18 -8.815 2.720 -1.421 1.00 0.00 H new ATOM 267 N LEU A 19 -5.775 -2.640 2.685 1.00 0.00 N ATOM 268 CA LEU A 19 -6.613 -3.758 3.200 1.00 0.00 C ATOM 269 C LEU A 19 -6.606 -3.735 4.730 1.00 0.00 C ATOM 270 O LEU A 19 -7.561 -4.124 5.371 1.00 0.00 O ATOM 271 CB LEU A 19 -6.047 -5.092 2.704 1.00 0.00 C ATOM 272 CG LEU A 19 -5.837 -5.028 1.190 1.00 0.00 C ATOM 273 CD1 LEU A 19 -5.401 -6.400 0.673 1.00 0.00 C ATOM 274 CD2 LEU A 19 -7.148 -4.624 0.511 1.00 0.00 C ATOM 0 H LEU A 19 -4.972 -2.922 2.122 1.00 0.00 H new ATOM 0 HA LEU A 19 -7.635 -3.643 2.840 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -5.102 -5.306 3.204 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -6.731 -5.904 2.953 1.00 0.00 H new ATOM 0 HG LEU A 19 -5.065 -4.293 0.963 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -5.252 -6.352 -0.406 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -4.468 -6.691 1.156 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -6.172 -7.136 0.900 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -7.000 -4.578 -0.568 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -7.918 -5.360 0.740 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -7.461 -3.646 0.876 1.00 0.00 H new ATOM 286 N LEU A 20 -5.536 -3.277 5.320 1.00 0.00 N ATOM 287 CA LEU A 20 -5.469 -3.225 6.806 1.00 0.00 C ATOM 288 C LEU A 20 -6.577 -2.310 7.332 1.00 0.00 C ATOM 289 O LEU A 20 -7.113 -2.516 8.402 1.00 0.00 O ATOM 290 CB LEU A 20 -4.106 -2.678 7.238 1.00 0.00 C ATOM 291 CG LEU A 20 -3.842 -3.056 8.697 1.00 0.00 C ATOM 292 CD1 LEU A 20 -3.948 -4.574 8.861 1.00 0.00 C ATOM 293 CD2 LEU A 20 -2.437 -2.599 9.096 1.00 0.00 C ATOM 0 H LEU A 20 -4.705 -2.937 4.836 1.00 0.00 H new ATOM 0 HA LEU A 20 -5.601 -4.228 7.212 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -3.321 -3.082 6.599 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -4.084 -1.594 7.123 1.00 0.00 H new ATOM 0 HG LEU A 20 -4.579 -2.570 9.336 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -3.760 -4.842 9.901 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -4.948 -4.902 8.577 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -3.212 -5.061 8.222 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -2.248 -2.868 10.135 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -1.701 -3.085 8.456 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -2.360 -1.518 8.981 1.00 0.00 H new ATOM 305 N LEU A 21 -6.923 -1.297 6.584 1.00 0.00 N ATOM 306 CA LEU A 21 -7.994 -0.367 7.039 1.00 0.00 C ATOM 307 C LEU A 21 -9.364 -0.982 6.748 1.00 0.00 C ATOM 308 O LEU A 21 -10.155 -1.209 7.642 1.00 0.00 O ATOM 309 CB LEU A 21 -7.867 0.964 6.291 1.00 0.00 C ATOM 310 CG LEU A 21 -8.987 1.906 6.732 1.00 0.00 C ATOM 311 CD1 LEU A 21 -8.587 2.601 8.034 1.00 0.00 C ATOM 312 CD2 LEU A 21 -9.227 2.958 5.647 1.00 0.00 C ATOM 0 H LEU A 21 -6.510 -1.074 5.678 1.00 0.00 H new ATOM 0 HA LEU A 21 -7.892 -0.195 8.111 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -6.896 1.416 6.494 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -7.922 0.795 5.215 1.00 0.00 H new ATOM 0 HG LEU A 21 -9.900 1.333 6.891 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -9.386 3.273 8.348 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -8.416 1.853 8.808 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -7.673 3.174 7.875 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -10.026 3.630 5.962 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -8.313 3.531 5.487 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -9.513 2.464 4.718 1.00 0.00 H new ATOM 324 N THR A 22 -9.651 -1.251 5.504 1.00 0.00 N ATOM 325 CA THR A 22 -10.971 -1.848 5.154 1.00 0.00 C ATOM 326 C THR A 22 -11.292 -2.997 6.113 1.00 0.00 C ATOM 327 O THR A 22 -12.434 -3.228 6.458 1.00 0.00 O ATOM 328 CB THR A 22 -10.922 -2.381 3.720 1.00 0.00 C ATOM 329 OG1 THR A 22 -9.763 -3.186 3.556 1.00 0.00 O ATOM 330 CG2 THR A 22 -10.876 -1.207 2.740 1.00 0.00 C ATOM 0 H THR A 22 -9.028 -1.083 4.714 1.00 0.00 H new ATOM 0 HA THR A 22 -11.745 -1.085 5.237 1.00 0.00 H new ATOM 0 HB THR A 22 -11.811 -2.980 3.522 1.00 0.00 H new ATOM 0 HG1 THR A 22 -9.755 -3.568 2.654 1.00 0.00 H new ATOM 0 HG21 THR A 22 -10.841 -1.587 1.719 1.00 0.00 H new ATOM 0 HG22 THR A 22 -11.766 -0.591 2.868 1.00 0.00 H new ATOM 0 HG23 THR A 22 -9.988 -0.606 2.934 1.00 0.00 H new ATOM 338 N SER A 23 -10.296 -3.722 6.543 1.00 0.00 N ATOM 339 CA SER A 23 -10.547 -4.858 7.475 1.00 0.00 C ATOM 340 C SER A 23 -10.857 -4.319 8.874 1.00 0.00 C ATOM 341 O SER A 23 -11.807 -4.729 9.510 1.00 0.00 O ATOM 342 CB SER A 23 -9.306 -5.747 7.539 1.00 0.00 C ATOM 343 OG SER A 23 -9.694 -7.105 7.374 1.00 0.00 O ATOM 0 H SER A 23 -9.319 -3.577 6.289 1.00 0.00 H new ATOM 0 HA SER A 23 -11.396 -5.439 7.114 1.00 0.00 H new ATOM 0 HB2 SER A 23 -8.599 -5.461 6.760 1.00 0.00 H new ATOM 0 HB3 SER A 23 -8.798 -5.615 8.495 1.00 0.00 H new ATOM 0 HG SER A 23 -8.901 -7.679 7.413 1.00 0.00 H new ATOM 349 N GLN A 24 -10.063 -3.404 9.358 1.00 0.00 N ATOM 350 CA GLN A 24 -10.312 -2.843 10.714 1.00 0.00 C ATOM 351 C GLN A 24 -11.356 -1.726 10.624 1.00 0.00 C ATOM 352 O GLN A 24 -11.574 -0.991 11.566 1.00 0.00 O ATOM 353 CB GLN A 24 -9.006 -2.280 11.274 1.00 0.00 C ATOM 354 CG GLN A 24 -7.913 -3.347 11.192 1.00 0.00 C ATOM 355 CD GLN A 24 -8.257 -4.506 12.128 1.00 0.00 C ATOM 356 OE1 GLN A 24 -8.854 -5.481 11.713 1.00 0.00 O ATOM 357 NE2 GLN A 24 -7.906 -4.442 13.382 1.00 0.00 N ATOM 0 H GLN A 24 -9.252 -3.021 8.872 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.683 -3.629 11.372 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -8.708 -1.395 10.711 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -9.147 -1.967 12.309 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -7.820 -3.709 10.168 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -6.950 -2.917 11.467 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -7.405 -3.624 13.730 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -8.132 -5.209 14.015 1.00 0.00 H new ATOM 366 N ARG A 25 -12.002 -1.593 9.498 1.00 0.00 N ATOM 367 CA ARG A 25 -13.030 -0.525 9.350 1.00 0.00 C ATOM 368 C ARG A 25 -14.278 -1.110 8.687 1.00 0.00 C ATOM 369 O ARG A 25 -15.290 -0.429 8.670 1.00 0.00 O ATOM 370 CB ARG A 25 -12.473 0.604 8.480 1.00 0.00 C ATOM 371 CG ARG A 25 -12.008 1.756 9.370 1.00 0.00 C ATOM 372 CD ARG A 25 -13.227 2.465 9.965 1.00 0.00 C ATOM 373 NE ARG A 25 -12.793 3.340 11.090 1.00 0.00 N ATOM 374 CZ ARG A 25 -13.195 3.089 12.306 1.00 0.00 C ATOM 375 NH1 ARG A 25 -14.385 3.463 12.689 1.00 0.00 N ATOM 376 NH2 ARG A 25 -12.406 2.467 13.138 1.00 0.00 N ATOM 377 OXT ARG A 25 -14.200 -2.229 8.207 1.00 0.00 O ATOM 0 H ARG A 25 -11.862 -2.178 8.674 1.00 0.00 H new ATOM 0 HA ARG A 25 -13.289 -0.131 10.333 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -11.641 0.237 7.879 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -13.238 0.953 7.786 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -11.368 1.378 10.168 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -11.412 2.460 8.790 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -13.725 3.060 9.199 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -13.951 1.731 10.319 1.00 0.00 H new ATOM 0 HE ARG A 25 -12.181 4.136 10.910 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -15.000 3.951 12.038 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -14.700 3.267 13.639 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -11.475 2.177 12.838 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -12.720 2.271 14.088 1.00 0.00 H new