USER MOD reduce.3.24.130724 H: found=0, std=0, add=151, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 151 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 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 ASN : amide:sc= -0.832 X(o=-0.83,f=-1.1) USER MOD Single : A 8 MET CE :methyl -150:sc=-0.00417 (180deg=-0.123) USER MOD Single : A 10 HIS : no HD1:sc=-0.00879 X(o=-0.0088,f=-0.071) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 70:sc= 0.762 USER MOD ----------------------------------------------------------------- ATOM 63 N LEU A 4 13.012 -1.704 0.415 1.00 0.00 N ATOM 64 CA LEU A 4 13.243 -0.331 0.155 1.00 0.00 C ATOM 65 C LEU A 4 12.023 0.411 0.630 1.00 0.00 C ATOM 66 O LEU A 4 10.898 -0.122 0.542 1.00 0.00 O ATOM 67 CB LEU A 4 13.462 -0.124 -1.344 1.00 0.00 C ATOM 68 CG LEU A 4 13.870 1.272 -1.815 1.00 0.00 C ATOM 69 CD1 LEU A 4 15.290 1.590 -1.374 1.00 0.00 C ATOM 70 CD2 LEU A 4 13.745 1.382 -3.323 1.00 0.00 C ATOM 0 HA LEU A 4 14.132 0.034 0.670 1.00 0.00 H new ATOM 0 HB2 LEU A 4 14.229 -0.826 -1.671 1.00 0.00 H new ATOM 0 HB3 LEU A 4 12.540 -0.396 -1.859 1.00 0.00 H new ATOM 0 HG LEU A 4 13.197 1.999 -1.360 1.00 0.00 H new ATOM 0 HD11 LEU A 4 15.563 2.588 -1.718 1.00 0.00 H new ATOM 0 HD12 LEU A 4 15.350 1.552 -0.286 1.00 0.00 H new ATOM 0 HD13 LEU A 4 15.976 0.858 -1.801 1.00 0.00 H new ATOM 0 HD21 LEU A 4 14.039 2.382 -3.640 1.00 0.00 H new ATOM 0 HD22 LEU A 4 14.394 0.645 -3.797 1.00 0.00 H new ATOM 0 HD23 LEU A 4 12.712 1.198 -3.617 1.00 0.00 H new ATOM 82 N ALA A 5 12.219 1.600 1.150 1.00 0.00 N ATOM 83 CA ALA A 5 11.133 2.424 1.659 1.00 0.00 C ATOM 84 C ALA A 5 10.131 2.744 0.565 1.00 0.00 C ATOM 85 O ALA A 5 8.941 2.787 0.797 1.00 0.00 O ATOM 86 CB ALA A 5 11.677 3.698 2.287 1.00 0.00 C ATOM 0 H ALA A 5 13.140 2.031 1.235 1.00 0.00 H new ATOM 0 HA ALA A 5 10.612 1.858 2.431 1.00 0.00 H new ATOM 0 HB1 ALA A 5 10.850 4.301 2.662 1.00 0.00 H new ATOM 0 HB2 ALA A 5 12.342 3.442 3.112 1.00 0.00 H new ATOM 0 HB3 ALA A 5 12.230 4.266 1.538 1.00 0.00 H new ATOM 92 N TYR A 6 10.623 2.910 -0.622 1.00 0.00 N ATOM 93 CA TYR A 6 9.775 3.218 -1.758 1.00 0.00 C ATOM 94 C TYR A 6 9.043 1.985 -2.270 1.00 0.00 C ATOM 95 O TYR A 6 7.972 2.090 -2.838 1.00 0.00 O ATOM 96 CB TYR A 6 10.562 3.894 -2.869 1.00 0.00 C ATOM 97 CG TYR A 6 11.111 5.243 -2.469 1.00 0.00 C ATOM 98 CD1 TYR A 6 10.333 6.390 -2.585 1.00 0.00 C ATOM 99 CD2 TYR A 6 12.397 5.369 -1.960 1.00 0.00 C ATOM 100 CE1 TYR A 6 10.824 7.622 -2.206 1.00 0.00 C ATOM 101 CE2 TYR A 6 12.895 6.595 -1.580 1.00 0.00 C ATOM 102 CZ TYR A 6 12.105 7.717 -1.702 1.00 0.00 C ATOM 103 OH TYR A 6 12.597 8.936 -1.318 1.00 0.00 O ATOM 0 H TYR A 6 11.616 2.839 -0.843 1.00 0.00 H new ATOM 0 HA TYR A 6 9.018 3.921 -1.412 1.00 0.00 H new ATOM 0 HB2 TYR A 6 11.387 3.247 -3.168 1.00 0.00 H new ATOM 0 HB3 TYR A 6 9.919 4.014 -3.741 1.00 0.00 H new ATOM 0 HD1 TYR A 6 9.330 6.315 -2.978 1.00 0.00 H new ATOM 0 HD2 TYR A 6 13.017 4.490 -1.861 1.00 0.00 H new ATOM 0 HE1 TYR A 6 10.211 8.506 -2.303 1.00 0.00 H new ATOM 0 HE2 TYR A 6 13.898 6.677 -1.189 1.00 0.00 H new ATOM 0 HH TYR A 6 13.512 8.829 -0.985 1.00 0.00 H new ATOM 113 N ASN A 7 9.622 0.825 -2.076 1.00 0.00 N ATOM 114 CA ASN A 7 8.956 -0.397 -2.499 1.00 0.00 C ATOM 115 C ASN A 7 7.877 -0.753 -1.521 1.00 0.00 C ATOM 116 O ASN A 7 6.711 -0.780 -1.847 1.00 0.00 O ATOM 117 CB ASN A 7 9.915 -1.597 -2.649 1.00 0.00 C ATOM 118 CG ASN A 7 10.970 -1.433 -3.724 1.00 0.00 C ATOM 119 OD1 ASN A 7 10.789 -0.712 -4.699 1.00 0.00 O ATOM 120 ND2 ASN A 7 12.055 -2.140 -3.571 1.00 0.00 N ATOM 0 H ASN A 7 10.534 0.694 -1.638 1.00 0.00 H new ATOM 0 HA ASN A 7 8.537 -0.193 -3.485 1.00 0.00 H new ATOM 0 HB2 ASN A 7 10.412 -1.769 -1.694 1.00 0.00 H new ATOM 0 HB3 ASN A 7 9.328 -2.489 -2.868 1.00 0.00 H new ATOM 0 HD21 ASN A 7 12.790 -2.105 -4.277 1.00 0.00 H new ATOM 0 HD22 ASN A 7 12.168 -2.728 -2.745 1.00 0.00 H new ATOM 127 N MET A 8 8.287 -0.998 -0.301 1.00 0.00 N ATOM 128 CA MET A 8 7.363 -1.426 0.720 1.00 0.00 C ATOM 129 C MET A 8 6.531 -0.288 1.285 1.00 0.00 C ATOM 130 O MET A 8 5.326 -0.282 1.149 1.00 0.00 O ATOM 131 CB MET A 8 8.057 -2.215 1.836 1.00 0.00 C ATOM 132 CG MET A 8 8.797 -3.473 1.367 1.00 0.00 C ATOM 133 SD MET A 8 7.818 -4.531 0.262 1.00 0.00 S ATOM 134 CE MET A 8 6.324 -4.801 1.222 1.00 0.00 C ATOM 0 H MET A 8 9.255 -0.908 0.009 1.00 0.00 H new ATOM 0 HA MET A 8 6.669 -2.102 0.221 1.00 0.00 H new ATOM 0 HB2 MET A 8 8.767 -1.559 2.339 1.00 0.00 H new ATOM 0 HB3 MET A 8 7.311 -2.504 2.576 1.00 0.00 H new ATOM 0 HG2 MET A 8 9.711 -3.175 0.854 1.00 0.00 H new ATOM 0 HG3 MET A 8 9.096 -4.054 2.240 1.00 0.00 H new ATOM 0 HE1 MET A 8 5.902 -5.774 0.972 1.00 0.00 H new ATOM 0 HE2 MET A 8 6.564 -4.771 2.285 1.00 0.00 H new ATOM 0 HE3 MET A 8 5.598 -4.021 0.992 1.00 0.00 H new ATOM 144 N GLY A 9 7.205 0.690 1.879 1.00 0.00 N ATOM 145 CA GLY A 9 6.528 1.778 2.585 1.00 0.00 C ATOM 146 C GLY A 9 5.660 2.645 1.696 1.00 0.00 C ATOM 147 O GLY A 9 4.517 2.948 2.049 1.00 0.00 O ATOM 0 H GLY A 9 8.223 0.754 1.887 1.00 0.00 H new ATOM 0 HA2 GLY A 9 5.910 1.354 3.377 1.00 0.00 H new ATOM 0 HA3 GLY A 9 7.277 2.406 3.067 1.00 0.00 H new ATOM 151 N HIS A 10 6.189 3.032 0.543 1.00 0.00 N ATOM 152 CA HIS A 10 5.457 3.887 -0.391 1.00 0.00 C ATOM 153 C HIS A 10 4.200 3.172 -0.903 1.00 0.00 C ATOM 154 O HIS A 10 3.127 3.770 -1.006 1.00 0.00 O ATOM 155 CB HIS A 10 6.389 4.320 -1.530 1.00 0.00 C ATOM 156 CG HIS A 10 5.807 5.313 -2.471 1.00 0.00 C ATOM 157 ND1 HIS A 10 4.967 6.310 -2.080 1.00 0.00 N ATOM 158 CD2 HIS A 10 5.958 5.454 -3.806 1.00 0.00 C ATOM 159 CE1 HIS A 10 4.638 7.013 -3.133 1.00 0.00 C ATOM 160 NE2 HIS A 10 5.206 6.544 -4.223 1.00 0.00 N ATOM 0 H HIS A 10 7.123 2.769 0.229 1.00 0.00 H new ATOM 0 HA HIS A 10 5.119 4.787 0.122 1.00 0.00 H new ATOM 0 HB2 HIS A 10 7.297 4.740 -1.097 1.00 0.00 H new ATOM 0 HB3 HIS A 10 6.684 3.436 -2.095 1.00 0.00 H new ATOM 0 HD2 HIS A 10 6.562 4.824 -4.442 1.00 0.00 H new ATOM 0 HE1 HIS A 10 3.982 7.871 -3.110 1.00 0.00 H new ATOM 0 HE2 HIS A 10 5.114 6.905 -5.173 1.00 0.00 H new ATOM 168 N TYR A 11 4.325 1.886 -1.175 1.00 0.00 N ATOM 169 CA TYR A 11 3.188 1.092 -1.588 1.00 0.00 C ATOM 170 C TYR A 11 2.250 0.814 -0.457 1.00 0.00 C ATOM 171 O TYR A 11 1.069 0.735 -0.673 1.00 0.00 O ATOM 172 CB TYR A 11 3.596 -0.209 -2.225 1.00 0.00 C ATOM 173 CG TYR A 11 3.852 -0.134 -3.705 1.00 0.00 C ATOM 174 CD1 TYR A 11 5.082 0.243 -4.221 1.00 0.00 C ATOM 175 CD2 TYR A 11 2.839 -0.449 -4.587 1.00 0.00 C ATOM 176 CE1 TYR A 11 5.293 0.307 -5.586 1.00 0.00 C ATOM 177 CE2 TYR A 11 3.033 -0.393 -5.942 1.00 0.00 C ATOM 178 CZ TYR A 11 4.259 -0.016 -6.445 1.00 0.00 C ATOM 179 OH TYR A 11 4.456 0.041 -7.810 1.00 0.00 O ATOM 0 H TYR A 11 5.204 1.371 -1.117 1.00 0.00 H new ATOM 0 HA TYR A 11 2.670 1.696 -2.333 1.00 0.00 H new ATOM 0 HB2 TYR A 11 4.498 -0.571 -1.732 1.00 0.00 H new ATOM 0 HB3 TYR A 11 2.815 -0.947 -2.043 1.00 0.00 H new ATOM 0 HD1 TYR A 11 5.888 0.491 -3.546 1.00 0.00 H new ATOM 0 HD2 TYR A 11 1.875 -0.745 -4.202 1.00 0.00 H new ATOM 0 HE1 TYR A 11 6.254 0.606 -5.977 1.00 0.00 H new ATOM 0 HE2 TYR A 11 2.226 -0.644 -6.615 1.00 0.00 H new ATOM 0 HH TYR A 11 3.631 -0.217 -8.271 1.00 0.00 H new ATOM 189 N ALA A 12 2.781 0.671 0.745 1.00 0.00 N ATOM 190 CA ALA A 12 1.976 0.369 1.929 1.00 0.00 C ATOM 191 C ALA A 12 0.891 1.389 2.119 1.00 0.00 C ATOM 192 O ALA A 12 -0.273 1.037 2.235 1.00 0.00 O ATOM 193 CB ALA A 12 2.846 0.301 3.168 1.00 0.00 C ATOM 0 H ALA A 12 3.779 0.760 0.934 1.00 0.00 H new ATOM 0 HA ALA A 12 1.511 -0.604 1.773 1.00 0.00 H new ATOM 0 HB1 ALA A 12 2.226 0.075 4.036 1.00 0.00 H new ATOM 0 HB2 ALA A 12 3.595 -0.481 3.044 1.00 0.00 H new ATOM 0 HB3 ALA A 12 3.343 1.260 3.317 1.00 0.00 H new ATOM 199 N GLY A 13 1.274 2.650 2.090 1.00 0.00 N ATOM 200 CA GLY A 13 0.321 3.723 2.258 1.00 0.00 C ATOM 201 C GLY A 13 -0.733 3.714 1.184 1.00 0.00 C ATOM 202 O GLY A 13 -1.923 3.894 1.456 1.00 0.00 O ATOM 0 H GLY A 13 2.238 2.954 1.952 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -0.156 3.635 3.234 1.00 0.00 H new ATOM 0 HA3 GLY A 13 0.845 4.679 2.244 1.00 0.00 H new ATOM 206 N LYS A 14 -0.304 3.445 -0.034 1.00 0.00 N ATOM 207 CA LYS A 14 -1.202 3.461 -1.163 1.00 0.00 C ATOM 208 C LYS A 14 -2.096 2.221 -1.180 1.00 0.00 C ATOM 209 O LYS A 14 -3.263 2.294 -1.557 1.00 0.00 O ATOM 210 CB LYS A 14 -0.442 3.651 -2.497 1.00 0.00 C ATOM 211 CG LYS A 14 -0.072 5.119 -2.918 1.00 0.00 C ATOM 212 CD LYS A 14 0.903 5.882 -1.984 1.00 0.00 C ATOM 213 CE LYS A 14 0.223 6.441 -0.732 1.00 0.00 C ATOM 214 NZ LYS A 14 1.150 7.207 0.141 1.00 0.00 N ATOM 0 H LYS A 14 0.663 3.213 -0.263 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.856 4.326 -1.051 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.481 3.074 -2.444 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.045 3.215 -3.293 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.366 5.088 -3.916 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.994 5.695 -2.992 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.708 5.212 -1.684 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.360 6.702 -2.538 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -0.602 7.087 -1.032 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -0.208 5.618 -0.161 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.633 7.560 0.971 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.925 6.587 0.453 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.542 8.011 -0.390 1.00 0.00 H new ATOM 228 N ALA A 15 -1.562 1.107 -0.721 1.00 0.00 N ATOM 229 CA ALA A 15 -2.294 -0.141 -0.671 1.00 0.00 C ATOM 230 C ALA A 15 -3.353 -0.117 0.411 1.00 0.00 C ATOM 231 O ALA A 15 -4.383 -0.749 0.278 1.00 0.00 O ATOM 232 CB ALA A 15 -1.360 -1.326 -0.477 1.00 0.00 C ATOM 0 H ALA A 15 -0.606 1.042 -0.372 1.00 0.00 H new ATOM 0 HA ALA A 15 -2.794 -0.259 -1.632 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -1.942 -2.247 -0.444 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -0.654 -1.373 -1.306 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -0.813 -1.209 0.459 1.00 0.00 H new ATOM 238 N THR A 16 -3.106 0.593 1.473 1.00 0.00 N ATOM 239 CA THR A 16 -4.089 0.700 2.521 1.00 0.00 C ATOM 240 C THR A 16 -5.243 1.617 2.083 1.00 0.00 C ATOM 241 O THR A 16 -6.386 1.386 2.421 1.00 0.00 O ATOM 242 CB THR A 16 -3.472 1.198 3.842 1.00 0.00 C ATOM 243 OG1 THR A 16 -2.329 0.386 4.161 1.00 0.00 O ATOM 244 CG2 THR A 16 -4.477 1.069 4.978 1.00 0.00 C ATOM 0 H THR A 16 -2.240 1.105 1.640 1.00 0.00 H new ATOM 0 HA THR A 16 -4.482 -0.300 2.704 1.00 0.00 H new ATOM 0 HB THR A 16 -3.186 2.243 3.723 1.00 0.00 H new ATOM 0 HG1 THR A 16 -1.606 0.576 3.527 1.00 0.00 H new ATOM 0 HG21 THR A 16 -4.026 1.425 5.905 1.00 0.00 H new ATOM 0 HG22 THR A 16 -5.361 1.666 4.752 1.00 0.00 H new ATOM 0 HG23 THR A 16 -4.765 0.024 5.092 1.00 0.00 H new ATOM 252 N ILE A 17 -4.951 2.663 1.352 1.00 0.00 N ATOM 253 CA ILE A 17 -6.038 3.484 0.880 1.00 0.00 C ATOM 254 C ILE A 17 -6.757 2.859 -0.337 1.00 0.00 C ATOM 255 O ILE A 17 -7.957 2.638 -0.302 1.00 0.00 O ATOM 256 CB ILE A 17 -5.648 4.985 0.636 1.00 0.00 C ATOM 257 CG1 ILE A 17 -6.870 5.784 0.128 1.00 0.00 C ATOM 258 CG2 ILE A 17 -4.458 5.123 -0.308 1.00 0.00 C ATOM 259 CD1 ILE A 17 -6.634 7.271 -0.031 1.00 0.00 C ATOM 0 H ILE A 17 -4.013 2.958 1.080 1.00 0.00 H new ATOM 0 HA ILE A 17 -6.755 3.508 1.701 1.00 0.00 H new ATOM 0 HB ILE A 17 -5.336 5.406 1.592 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -7.180 5.375 -0.833 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -7.698 5.634 0.820 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -4.224 6.179 -0.447 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -3.594 4.613 0.119 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -4.704 4.676 -1.271 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -7.546 7.748 -0.391 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -6.356 7.700 0.932 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -5.830 7.437 -0.748 1.00 0.00 H new ATOM 271 N PHE A 18 -6.009 2.554 -1.382 1.00 0.00 N ATOM 272 CA PHE A 18 -6.573 2.029 -2.615 1.00 0.00 C ATOM 273 C PHE A 18 -6.911 0.547 -2.546 1.00 0.00 C ATOM 274 O PHE A 18 -8.041 0.150 -2.816 1.00 0.00 O ATOM 275 CB PHE A 18 -5.674 2.345 -3.802 1.00 0.00 C ATOM 276 CG PHE A 18 -5.448 3.814 -3.972 1.00 0.00 C ATOM 277 CD1 PHE A 18 -6.524 4.677 -4.077 1.00 0.00 C ATOM 278 CD2 PHE A 18 -4.169 4.329 -4.033 1.00 0.00 C ATOM 279 CE1 PHE A 18 -6.328 6.031 -4.237 1.00 0.00 C ATOM 280 CE2 PHE A 18 -3.963 5.682 -4.193 1.00 0.00 C ATOM 281 CZ PHE A 18 -5.044 6.535 -4.295 1.00 0.00 C ATOM 0 H PHE A 18 -4.995 2.663 -1.401 1.00 0.00 H new ATOM 0 HA PHE A 18 -7.525 2.539 -2.758 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -4.714 1.845 -3.670 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -6.121 1.942 -4.710 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -7.529 4.285 -4.033 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -3.321 3.665 -3.955 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -7.175 6.696 -4.317 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -2.958 6.075 -4.239 1.00 0.00 H new ATOM 0 HZ PHE A 18 -4.885 7.596 -4.420 1.00 0.00 H new ATOM 291 N GLY A 19 -5.923 -0.252 -2.195 1.00 0.00 N ATOM 292 CA GLY A 19 -6.081 -1.693 -2.143 1.00 0.00 C ATOM 293 C GLY A 19 -7.106 -2.120 -1.142 1.00 0.00 C ATOM 294 O GLY A 19 -8.044 -2.863 -1.464 1.00 0.00 O ATOM 0 H GLY A 19 -4.992 0.077 -1.939 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.366 -2.060 -3.129 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.124 -2.152 -1.896 1.00 0.00 H new ATOM 298 N LEU A 20 -6.948 -1.636 0.075 1.00 0.00 N ATOM 299 CA LEU A 20 -7.853 -1.958 1.154 1.00 0.00 C ATOM 300 C LEU A 20 -9.279 -1.512 0.835 1.00 0.00 C ATOM 301 O LEU A 20 -10.235 -2.127 1.295 1.00 0.00 O ATOM 302 CB LEU A 20 -7.402 -1.334 2.443 1.00 0.00 C ATOM 303 CG LEU A 20 -7.651 -2.153 3.674 1.00 0.00 C ATOM 304 CD1 LEU A 20 -6.650 -3.288 3.728 1.00 0.00 C ATOM 305 CD2 LEU A 20 -7.593 -1.294 4.923 1.00 0.00 C ATOM 0 H LEU A 20 -6.188 -1.009 0.340 1.00 0.00 H new ATOM 0 HA LEU A 20 -7.845 -3.042 1.267 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -6.334 -1.128 2.374 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -7.905 -0.374 2.558 1.00 0.00 H new ATOM 0 HG LEU A 20 -8.655 -2.574 3.630 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -6.827 -3.887 4.621 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -6.762 -3.915 2.843 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -5.639 -2.881 3.758 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -7.777 -1.914 5.800 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -6.608 -0.835 5.004 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -8.353 -0.514 4.864 1.00 0.00 H new ATOM 317 N ALA A 21 -9.422 -0.430 0.041 1.00 0.00 N ATOM 318 CA ALA A 21 -10.725 0.061 -0.399 1.00 0.00 C ATOM 319 C ALA A 21 -11.553 -1.029 -1.078 1.00 0.00 C ATOM 320 O ALA A 21 -12.758 -0.961 -1.078 1.00 0.00 O ATOM 321 CB ALA A 21 -10.590 1.264 -1.313 1.00 0.00 C ATOM 0 H ALA A 21 -8.635 0.119 -0.306 1.00 0.00 H new ATOM 0 HA ALA A 21 -11.256 0.371 0.501 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -11.580 1.601 -1.620 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -10.081 2.069 -0.782 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -10.012 0.988 -2.195 1.00 0.00 H new ATOM 327 N ALA A 22 -10.908 -2.030 -1.645 1.00 0.00 N ATOM 328 CA ALA A 22 -11.634 -3.117 -2.282 1.00 0.00 C ATOM 329 C ALA A 22 -12.404 -3.924 -1.248 1.00 0.00 C ATOM 330 O ALA A 22 -13.489 -4.398 -1.507 1.00 0.00 O ATOM 331 CB ALA A 22 -10.701 -4.023 -3.061 1.00 0.00 C ATOM 0 H ALA A 22 -9.892 -2.115 -1.679 1.00 0.00 H new ATOM 0 HA ALA A 22 -12.341 -2.675 -2.984 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -11.276 -4.825 -3.525 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -10.195 -3.445 -3.834 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -9.961 -4.451 -2.385 1.00 0.00 H new ATOM 337 N TRP A 23 -11.823 -4.077 -0.089 1.00 0.00 N ATOM 338 CA TRP A 23 -12.463 -4.820 0.961 1.00 0.00 C ATOM 339 C TRP A 23 -13.301 -3.924 1.858 1.00 0.00 C ATOM 340 O TRP A 23 -14.311 -4.334 2.392 1.00 0.00 O ATOM 341 CB TRP A 23 -11.439 -5.604 1.753 1.00 0.00 C ATOM 342 CG TRP A 23 -11.814 -7.043 1.864 1.00 0.00 C ATOM 343 CD1 TRP A 23 -11.991 -7.773 2.996 1.00 0.00 C ATOM 344 CD2 TRP A 23 -12.106 -7.915 0.769 1.00 0.00 C ATOM 345 NE1 TRP A 23 -12.349 -9.060 2.673 1.00 0.00 N ATOM 346 CE2 TRP A 23 -12.435 -9.169 1.306 1.00 0.00 C ATOM 347 CE3 TRP A 23 -12.115 -7.748 -0.620 1.00 0.00 C ATOM 348 CZ2 TRP A 23 -12.771 -10.256 0.498 1.00 0.00 C ATOM 349 CZ3 TRP A 23 -12.448 -8.813 -1.415 1.00 0.00 C ATOM 350 CH2 TRP A 23 -12.774 -10.055 -0.860 1.00 0.00 C ATOM 0 H TRP A 23 -10.908 -3.697 0.152 1.00 0.00 H new ATOM 0 HA TRP A 23 -13.150 -5.529 0.500 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -10.464 -5.518 1.274 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -11.343 -5.175 2.750 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -11.868 -7.397 4.001 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -12.523 -9.812 3.340 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -11.863 -6.794 -1.059 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -13.019 -11.217 0.924 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -12.459 -8.692 -2.488 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -13.034 -10.874 -1.514 1.00 0.00 H new ATOM 361 N ALA A 24 -12.820 -2.728 2.071 1.00 0.00 N ATOM 362 CA ALA A 24 -13.512 -1.762 2.889 1.00 0.00 C ATOM 363 C ALA A 24 -14.696 -1.112 2.166 1.00 0.00 C ATOM 364 O ALA A 24 -15.818 -1.180 2.613 1.00 0.00 O ATOM 365 CB ALA A 24 -12.535 -0.702 3.368 1.00 0.00 C ATOM 0 H ALA A 24 -11.938 -2.394 1.683 1.00 0.00 H new ATOM 0 HA ALA A 24 -13.926 -2.297 3.744 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -13.062 0.026 3.985 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -11.746 -1.173 3.955 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -12.095 -0.197 2.508 1.00 0.00 H new