USER MOD reduce.3.24.130724 H: found=0, std=0, add=151, rem=0, adj=6 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 Set 1.1: A 10 HIS : no HE2:sc= 1.01 K(o=1.2,f=-2.6) USER MOD Set 1.2: A 14 LYS NZ :NH3+ 157:sc= 0.197 (180deg=-0.368) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 ASN : amide:sc= -1.35! K(o=-1.4!,f=-0.15) USER MOD Single : A 8 MET CE :methyl -157:sc= -1.67 (180deg=-3.07!) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 63:sc= 1.23 USER MOD ----------------------------------------------------------------- ATOM 63 N LEU A 4 -13.697 -0.775 -1.009 1.00 0.00 N ATOM 64 CA LEU A 4 -14.026 0.574 -0.657 1.00 0.00 C ATOM 65 C LEU A 4 -12.908 1.486 -1.080 1.00 0.00 C ATOM 66 O LEU A 4 -11.778 1.026 -1.270 1.00 0.00 O ATOM 67 CB LEU A 4 -14.186 0.606 0.851 1.00 0.00 C ATOM 68 CG LEU A 4 -14.670 1.898 1.492 1.00 0.00 C ATOM 69 CD1 LEU A 4 -16.162 2.065 1.293 1.00 0.00 C ATOM 70 CD2 LEU A 4 -14.295 1.934 2.958 1.00 0.00 C ATOM 0 HA LEU A 4 -14.940 0.905 -1.149 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -14.882 -0.186 1.130 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -13.223 0.354 1.294 1.00 0.00 H new ATOM 0 HG LEU A 4 -14.177 2.739 1.003 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -16.489 2.995 1.758 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -16.386 2.095 0.227 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -16.686 1.226 1.751 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -14.649 2.865 3.401 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -14.755 1.090 3.472 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -13.211 1.873 3.058 1.00 0.00 H new ATOM 82 N ALA A 5 -13.209 2.771 -1.213 1.00 0.00 N ATOM 83 CA ALA A 5 -12.226 3.771 -1.612 1.00 0.00 C ATOM 84 C ALA A 5 -11.098 3.869 -0.593 1.00 0.00 C ATOM 85 O ALA A 5 -9.943 4.042 -0.938 1.00 0.00 O ATOM 86 CB ALA A 5 -12.890 5.121 -1.810 1.00 0.00 C ATOM 0 H ALA A 5 -14.141 3.150 -1.047 1.00 0.00 H new ATOM 0 HA ALA A 5 -11.792 3.458 -2.561 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -12.141 5.855 -2.108 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -13.650 5.042 -2.588 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -13.357 5.437 -0.877 1.00 0.00 H new ATOM 92 N TYR A 6 -11.441 3.726 0.656 1.00 0.00 N ATOM 93 CA TYR A 6 -10.447 3.778 1.714 1.00 0.00 C ATOM 94 C TYR A 6 -9.681 2.487 1.817 1.00 0.00 C ATOM 95 O TYR A 6 -8.517 2.474 2.167 1.00 0.00 O ATOM 96 CB TYR A 6 -11.058 4.143 3.054 1.00 0.00 C ATOM 97 CG TYR A 6 -11.560 5.553 3.115 1.00 0.00 C ATOM 98 CD1 TYR A 6 -12.864 5.872 2.754 1.00 0.00 C ATOM 99 CD2 TYR A 6 -10.723 6.574 3.530 1.00 0.00 C ATOM 100 CE1 TYR A 6 -13.312 7.171 2.809 1.00 0.00 C ATOM 101 CE2 TYR A 6 -11.162 7.872 3.588 1.00 0.00 C ATOM 102 CZ TYR A 6 -12.459 8.169 3.228 1.00 0.00 C ATOM 103 OH TYR A 6 -12.904 9.468 3.286 1.00 0.00 O ATOM 0 H TYR A 6 -12.397 3.572 0.976 1.00 0.00 H new ATOM 0 HA TYR A 6 -9.747 4.569 1.444 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -11.882 3.462 3.267 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -10.313 3.996 3.836 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -13.533 5.090 2.426 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -9.706 6.345 3.813 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -14.327 7.408 2.525 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -10.495 8.657 3.914 1.00 0.00 H new ATOM 0 HH TYR A 6 -12.180 10.048 3.602 1.00 0.00 H new ATOM 113 N ASN A 7 -10.322 1.412 1.490 1.00 0.00 N ATOM 114 CA ASN A 7 -9.662 0.135 1.581 1.00 0.00 C ATOM 115 C ASN A 7 -8.702 -0.027 0.413 1.00 0.00 C ATOM 116 O ASN A 7 -7.554 -0.380 0.595 1.00 0.00 O ATOM 117 CB ASN A 7 -10.665 -1.026 1.666 1.00 0.00 C ATOM 118 CG ASN A 7 -10.048 -2.373 2.134 1.00 0.00 C ATOM 119 OD1 ASN A 7 -10.718 -3.161 2.783 1.00 0.00 O ATOM 120 ND2 ASN A 7 -8.795 -2.632 1.835 1.00 0.00 N ATOM 0 H ASN A 7 -11.287 1.383 1.161 1.00 0.00 H new ATOM 0 HA ASN A 7 -9.089 0.106 2.508 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -11.466 -0.749 2.352 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -11.120 -1.170 0.686 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -8.366 -3.504 2.146 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -8.251 -1.961 1.292 1.00 0.00 H new ATOM 127 N MET A 8 -9.188 0.171 -0.779 1.00 0.00 N ATOM 128 CA MET A 8 -8.326 0.047 -1.937 1.00 0.00 C ATOM 129 C MET A 8 -7.427 1.278 -2.150 1.00 0.00 C ATOM 130 O MET A 8 -6.212 1.185 -2.053 1.00 0.00 O ATOM 131 CB MET A 8 -9.103 -0.283 -3.209 1.00 0.00 C ATOM 132 CG MET A 8 -8.225 -0.620 -4.419 1.00 0.00 C ATOM 133 SD MET A 8 -7.715 -2.374 -4.532 1.00 0.00 S ATOM 134 CE MET A 8 -6.714 -2.629 -3.060 1.00 0.00 C ATOM 0 H MET A 8 -10.158 0.415 -0.981 1.00 0.00 H new ATOM 0 HA MET A 8 -7.671 -0.797 -1.720 1.00 0.00 H new ATOM 0 HB2 MET A 8 -9.763 -1.127 -3.008 1.00 0.00 H new ATOM 0 HB3 MET A 8 -9.739 0.565 -3.462 1.00 0.00 H new ATOM 0 HG2 MET A 8 -8.765 -0.354 -5.328 1.00 0.00 H new ATOM 0 HG3 MET A 8 -7.331 0.002 -4.386 1.00 0.00 H new ATOM 0 HE1 MET A 8 -6.042 -3.473 -3.218 1.00 0.00 H new ATOM 0 HE2 MET A 8 -6.129 -1.732 -2.858 1.00 0.00 H new ATOM 0 HE3 MET A 8 -7.364 -2.837 -2.210 1.00 0.00 H new ATOM 144 N GLY A 9 -8.050 2.429 -2.378 1.00 0.00 N ATOM 145 CA GLY A 9 -7.327 3.646 -2.741 1.00 0.00 C ATOM 146 C GLY A 9 -6.518 4.265 -1.627 1.00 0.00 C ATOM 147 O GLY A 9 -5.368 4.661 -1.846 1.00 0.00 O ATOM 0 H GLY A 9 -9.061 2.546 -2.318 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -6.659 3.419 -3.572 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -8.045 4.383 -3.101 1.00 0.00 H new ATOM 151 N HIS A 10 -7.096 4.352 -0.437 1.00 0.00 N ATOM 152 CA HIS A 10 -6.395 4.976 0.688 1.00 0.00 C ATOM 153 C HIS A 10 -5.179 4.126 1.072 1.00 0.00 C ATOM 154 O HIS A 10 -4.092 4.645 1.328 1.00 0.00 O ATOM 155 CB HIS A 10 -7.347 5.198 1.869 1.00 0.00 C ATOM 156 CG HIS A 10 -6.749 5.964 2.986 1.00 0.00 C ATOM 157 ND1 HIS A 10 -6.339 7.251 2.864 1.00 0.00 N ATOM 158 CD2 HIS A 10 -6.440 5.587 4.246 1.00 0.00 C ATOM 159 CE1 HIS A 10 -5.796 7.625 3.988 1.00 0.00 C ATOM 160 NE2 HIS A 10 -5.823 6.655 4.888 1.00 0.00 N ATOM 0 H HIS A 10 -8.031 4.007 -0.222 1.00 0.00 H new ATOM 0 HA HIS A 10 -6.035 5.961 0.390 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -8.234 5.724 1.514 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -7.679 4.229 2.242 1.00 0.00 H new ATOM 0 HD1 HIS A 10 -6.439 7.830 2.030 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -6.639 4.619 4.681 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -5.376 8.605 4.163 1.00 0.00 H new ATOM 168 N TYR A 11 -5.350 2.814 1.042 1.00 0.00 N ATOM 169 CA TYR A 11 -4.247 1.911 1.284 1.00 0.00 C ATOM 170 C TYR A 11 -3.242 1.954 0.171 1.00 0.00 C ATOM 171 O TYR A 11 -2.066 1.875 0.436 1.00 0.00 O ATOM 172 CB TYR A 11 -4.695 0.489 1.488 1.00 0.00 C ATOM 173 CG TYR A 11 -5.094 0.153 2.891 1.00 0.00 C ATOM 174 CD1 TYR A 11 -4.161 -0.350 3.768 1.00 0.00 C ATOM 175 CD2 TYR A 11 -6.388 0.330 3.340 1.00 0.00 C ATOM 176 CE1 TYR A 11 -4.499 -0.685 5.050 1.00 0.00 C ATOM 177 CE2 TYR A 11 -6.744 0.002 4.629 1.00 0.00 C ATOM 178 CZ TYR A 11 -5.798 -0.502 5.483 1.00 0.00 C ATOM 179 OH TYR A 11 -6.158 -0.834 6.765 1.00 0.00 O ATOM 0 H TYR A 11 -6.241 2.356 0.853 1.00 0.00 H new ATOM 0 HA TYR A 11 -3.781 2.259 2.206 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -5.539 0.290 0.827 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -3.889 -0.179 1.185 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -3.141 -0.483 3.437 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -7.133 0.732 2.669 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -3.755 -1.090 5.720 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -7.761 0.141 4.965 1.00 0.00 H new ATOM 0 HH TYR A 11 -7.109 -0.639 6.899 1.00 0.00 H new ATOM 189 N ALA A 12 -3.709 2.095 -1.067 1.00 0.00 N ATOM 190 CA ALA A 12 -2.825 2.149 -2.232 1.00 0.00 C ATOM 191 C ALA A 12 -1.801 3.254 -2.089 1.00 0.00 C ATOM 192 O ALA A 12 -0.629 3.060 -2.398 1.00 0.00 O ATOM 193 CB ALA A 12 -3.623 2.325 -3.515 1.00 0.00 C ATOM 0 H ALA A 12 -4.701 2.175 -1.292 1.00 0.00 H new ATOM 0 HA ALA A 12 -2.294 1.199 -2.287 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -2.942 2.362 -4.365 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -4.308 1.486 -3.635 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -4.192 3.253 -3.465 1.00 0.00 H new ATOM 199 N GLY A 13 -2.235 4.394 -1.579 1.00 0.00 N ATOM 200 CA GLY A 13 -1.328 5.496 -1.356 1.00 0.00 C ATOM 201 C GLY A 13 -0.248 5.138 -0.349 1.00 0.00 C ATOM 202 O GLY A 13 0.942 5.391 -0.574 1.00 0.00 O ATOM 0 H GLY A 13 -3.203 4.576 -1.315 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -0.865 5.783 -2.300 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -1.887 6.361 -0.999 1.00 0.00 H new ATOM 206 N LYS A 14 -0.652 4.482 0.726 1.00 0.00 N ATOM 207 CA LYS A 14 0.273 4.105 1.788 1.00 0.00 C ATOM 208 C LYS A 14 1.149 2.940 1.379 1.00 0.00 C ATOM 209 O LYS A 14 2.340 2.929 1.657 1.00 0.00 O ATOM 210 CB LYS A 14 -0.459 3.789 3.106 1.00 0.00 C ATOM 211 CG LYS A 14 -0.894 5.011 3.924 1.00 0.00 C ATOM 212 CD LYS A 14 -1.901 5.895 3.209 1.00 0.00 C ATOM 213 CE LYS A 14 -2.289 7.079 4.071 1.00 0.00 C ATOM 214 NZ LYS A 14 -2.907 6.669 5.345 1.00 0.00 N ATOM 0 H LYS A 14 -1.618 4.197 0.889 1.00 0.00 H new ATOM 0 HA LYS A 14 0.914 4.969 1.961 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.342 3.192 2.878 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.192 3.171 3.725 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.325 4.672 4.866 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.014 5.604 4.171 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.478 6.248 2.269 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.789 5.314 2.961 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.404 7.680 4.277 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.984 7.713 3.521 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.801 7.432 6.044 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.918 6.476 5.194 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -2.439 5.810 5.697 1.00 0.00 H new ATOM 228 N ALA A 15 0.567 1.992 0.699 1.00 0.00 N ATOM 229 CA ALA A 15 1.268 0.805 0.257 1.00 0.00 C ATOM 230 C ALA A 15 2.284 1.124 -0.823 1.00 0.00 C ATOM 231 O ALA A 15 3.292 0.470 -0.922 1.00 0.00 O ATOM 232 CB ALA A 15 0.297 -0.260 -0.212 1.00 0.00 C ATOM 0 H ALA A 15 -0.417 2.016 0.430 1.00 0.00 H new ATOM 0 HA ALA A 15 1.813 0.412 1.115 1.00 0.00 H new ATOM 0 HB1 ALA A 15 0.852 -1.140 -0.538 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -0.367 -0.533 0.608 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -0.293 0.126 -1.044 1.00 0.00 H new ATOM 238 N THR A 16 2.029 2.129 -1.615 1.00 0.00 N ATOM 239 CA THR A 16 2.982 2.504 -2.625 1.00 0.00 C ATOM 240 C THR A 16 4.179 3.238 -1.999 1.00 0.00 C ATOM 241 O THR A 16 5.302 3.073 -2.434 1.00 0.00 O ATOM 242 CB THR A 16 2.351 3.347 -3.759 1.00 0.00 C ATOM 243 OG1 THR A 16 1.200 2.664 -4.261 1.00 0.00 O ATOM 244 CG2 THR A 16 3.338 3.517 -4.912 1.00 0.00 C ATOM 0 H THR A 16 1.182 2.697 -1.583 1.00 0.00 H new ATOM 0 HA THR A 16 3.336 1.580 -3.082 1.00 0.00 H new ATOM 0 HB THR A 16 2.084 4.325 -3.358 1.00 0.00 H new ATOM 0 HG1 THR A 16 0.528 2.591 -3.552 1.00 0.00 H new ATOM 0 HG21 THR A 16 2.877 4.112 -5.700 1.00 0.00 H new ATOM 0 HG22 THR A 16 4.234 4.022 -4.552 1.00 0.00 H new ATOM 0 HG23 THR A 16 3.608 2.538 -5.307 1.00 0.00 H new ATOM 252 N ILE A 17 3.944 4.069 -1.005 1.00 0.00 N ATOM 253 CA ILE A 17 5.070 4.710 -0.372 1.00 0.00 C ATOM 254 C ILE A 17 5.794 3.765 0.612 1.00 0.00 C ATOM 255 O ILE A 17 6.981 3.538 0.485 1.00 0.00 O ATOM 256 CB ILE A 17 4.727 6.110 0.268 1.00 0.00 C ATOM 257 CG1 ILE A 17 5.977 6.770 0.876 1.00 0.00 C ATOM 258 CG2 ILE A 17 3.605 6.035 1.296 1.00 0.00 C ATOM 259 CD1 ILE A 17 7.063 7.089 -0.136 1.00 0.00 C ATOM 0 H ILE A 17 3.025 4.308 -0.633 1.00 0.00 H new ATOM 0 HA ILE A 17 5.773 4.934 -1.174 1.00 0.00 H new ATOM 0 HB ILE A 17 4.366 6.735 -0.549 1.00 0.00 H new ATOM 0 HG12 ILE A 17 5.681 7.691 1.378 1.00 0.00 H new ATOM 0 HG13 ILE A 17 6.389 6.110 1.639 1.00 0.00 H new ATOM 0 HG21 ILE A 17 3.415 7.029 1.701 1.00 0.00 H new ATOM 0 HG22 ILE A 17 2.700 5.658 0.820 1.00 0.00 H new ATOM 0 HG23 ILE A 17 3.896 5.364 2.104 1.00 0.00 H new ATOM 0 HD11 ILE A 17 7.909 7.552 0.372 1.00 0.00 H new ATOM 0 HD12 ILE A 17 7.390 6.169 -0.621 1.00 0.00 H new ATOM 0 HD13 ILE A 17 6.671 7.775 -0.886 1.00 0.00 H new ATOM 271 N PHE A 18 5.061 3.211 1.560 1.00 0.00 N ATOM 272 CA PHE A 18 5.632 2.351 2.580 1.00 0.00 C ATOM 273 C PHE A 18 5.904 0.942 2.098 1.00 0.00 C ATOM 274 O PHE A 18 7.017 0.442 2.219 1.00 0.00 O ATOM 275 CB PHE A 18 4.774 2.342 3.838 1.00 0.00 C ATOM 276 CG PHE A 18 4.641 3.700 4.454 1.00 0.00 C ATOM 277 CD1 PHE A 18 5.773 4.431 4.772 1.00 0.00 C ATOM 278 CD2 PHE A 18 3.394 4.248 4.715 1.00 0.00 C ATOM 279 CE1 PHE A 18 5.668 5.686 5.338 1.00 0.00 C ATOM 280 CE2 PHE A 18 3.281 5.502 5.283 1.00 0.00 C ATOM 281 CZ PHE A 18 4.422 6.223 5.594 1.00 0.00 C ATOM 0 H PHE A 18 4.053 3.344 1.645 1.00 0.00 H new ATOM 0 HA PHE A 18 6.603 2.781 2.824 1.00 0.00 H new ATOM 0 HB2 PHE A 18 3.783 1.959 3.595 1.00 0.00 H new ATOM 0 HB3 PHE A 18 5.210 1.658 4.566 1.00 0.00 H new ATOM 0 HD1 PHE A 18 6.750 4.015 4.575 1.00 0.00 H new ATOM 0 HD2 PHE A 18 2.503 3.689 4.472 1.00 0.00 H new ATOM 0 HE1 PHE A 18 6.559 6.247 5.580 1.00 0.00 H new ATOM 0 HE2 PHE A 18 2.305 5.919 5.484 1.00 0.00 H new ATOM 0 HZ PHE A 18 4.337 7.205 6.036 1.00 0.00 H new ATOM 291 N GLY A 19 4.874 0.311 1.563 1.00 0.00 N ATOM 292 CA GLY A 19 4.963 -1.075 1.133 1.00 0.00 C ATOM 293 C GLY A 19 5.954 -1.272 0.030 1.00 0.00 C ATOM 294 O GLY A 19 6.842 -2.118 0.128 1.00 0.00 O ATOM 0 H GLY A 19 3.960 0.739 1.415 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.242 -1.698 1.983 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.982 -1.412 0.799 1.00 0.00 H new ATOM 298 N LEU A 20 5.820 -0.476 -1.001 1.00 0.00 N ATOM 299 CA LEU A 20 6.691 -0.554 -2.142 1.00 0.00 C ATOM 300 C LEU A 20 8.137 -0.257 -1.758 1.00 0.00 C ATOM 301 O LEU A 20 9.060 -0.800 -2.362 1.00 0.00 O ATOM 302 CB LEU A 20 6.259 0.393 -3.222 1.00 0.00 C ATOM 303 CG LEU A 20 6.483 -0.093 -4.625 1.00 0.00 C ATOM 304 CD1 LEU A 20 5.414 -1.105 -4.976 1.00 0.00 C ATOM 305 CD2 LEU A 20 6.495 1.058 -5.597 1.00 0.00 C ATOM 0 H LEU A 20 5.102 0.245 -1.071 1.00 0.00 H new ATOM 0 HA LEU A 20 6.628 -1.575 -2.519 1.00 0.00 H new ATOM 0 HB2 LEU A 20 5.198 0.606 -3.093 1.00 0.00 H new ATOM 0 HB3 LEU A 20 6.791 1.335 -3.091 1.00 0.00 H new ATOM 0 HG LEU A 20 7.458 -0.575 -4.691 1.00 0.00 H new ATOM 0 HD11 LEU A 20 5.571 -1.462 -5.994 1.00 0.00 H new ATOM 0 HD12 LEU A 20 5.468 -1.946 -4.284 1.00 0.00 H new ATOM 0 HD13 LEU A 20 4.432 -0.637 -4.903 1.00 0.00 H new ATOM 0 HD21 LEU A 20 6.659 0.680 -6.606 1.00 0.00 H new ATOM 0 HD22 LEU A 20 5.539 1.579 -5.555 1.00 0.00 H new ATOM 0 HD23 LEU A 20 7.296 1.748 -5.333 1.00 0.00 H new ATOM 317 N ALA A 21 8.336 0.591 -0.735 1.00 0.00 N ATOM 318 CA ALA A 21 9.670 0.913 -0.247 1.00 0.00 C ATOM 319 C ALA A 21 10.367 -0.336 0.276 1.00 0.00 C ATOM 320 O ALA A 21 11.578 -0.417 0.276 1.00 0.00 O ATOM 321 CB ALA A 21 9.620 1.972 0.839 1.00 0.00 C ATOM 0 H ALA A 21 7.582 1.062 -0.235 1.00 0.00 H new ATOM 0 HA ALA A 21 10.240 1.311 -1.087 1.00 0.00 H new ATOM 0 HB1 ALA A 21 10.632 2.190 1.182 1.00 0.00 H new ATOM 0 HB2 ALA A 21 9.168 2.881 0.441 1.00 0.00 H new ATOM 0 HB3 ALA A 21 9.024 1.607 1.676 1.00 0.00 H new ATOM 327 N ALA A 22 9.594 -1.314 0.712 1.00 0.00 N ATOM 328 CA ALA A 22 10.152 -2.556 1.191 1.00 0.00 C ATOM 329 C ALA A 22 10.760 -3.340 0.038 1.00 0.00 C ATOM 330 O ALA A 22 11.708 -4.079 0.212 1.00 0.00 O ATOM 331 CB ALA A 22 9.113 -3.381 1.930 1.00 0.00 C ATOM 0 H ALA A 22 8.576 -1.267 0.742 1.00 0.00 H new ATOM 0 HA ALA A 22 10.944 -2.322 1.903 1.00 0.00 H new ATOM 0 HB1 ALA A 22 9.566 -4.310 2.278 1.00 0.00 H new ATOM 0 HB2 ALA A 22 8.741 -2.816 2.785 1.00 0.00 H new ATOM 0 HB3 ALA A 22 8.285 -3.610 1.259 1.00 0.00 H new ATOM 337 N TRP A 23 10.194 -3.193 -1.123 1.00 0.00 N ATOM 338 CA TRP A 23 10.699 -3.889 -2.270 1.00 0.00 C ATOM 339 C TRP A 23 11.744 -3.079 -2.999 1.00 0.00 C ATOM 340 O TRP A 23 12.700 -3.618 -3.504 1.00 0.00 O ATOM 341 CB TRP A 23 9.569 -4.289 -3.192 1.00 0.00 C ATOM 342 CG TRP A 23 9.624 -5.739 -3.548 1.00 0.00 C ATOM 343 CD1 TRP A 23 9.576 -6.286 -4.790 1.00 0.00 C ATOM 344 CD2 TRP A 23 9.780 -6.828 -2.632 1.00 0.00 C ATOM 345 NE1 TRP A 23 9.649 -7.654 -4.700 1.00 0.00 N ATOM 346 CE2 TRP A 23 9.784 -8.007 -3.384 1.00 0.00 C ATOM 347 CE3 TRP A 23 9.910 -6.912 -1.242 1.00 0.00 C ATOM 348 CZ2 TRP A 23 9.908 -9.257 -2.799 1.00 0.00 C ATOM 349 CZ3 TRP A 23 10.038 -8.143 -0.661 1.00 0.00 C ATOM 350 CH2 TRP A 23 10.038 -9.307 -1.436 1.00 0.00 C ATOM 0 H TRP A 23 9.384 -2.599 -1.301 1.00 0.00 H new ATOM 0 HA TRP A 23 11.188 -4.798 -1.919 1.00 0.00 H new ATOM 0 HB2 TRP A 23 8.615 -4.069 -2.713 1.00 0.00 H new ATOM 0 HB3 TRP A 23 9.614 -3.690 -4.102 1.00 0.00 H new ATOM 0 HD1 TRP A 23 9.493 -5.728 -5.711 1.00 0.00 H new ATOM 0 HE1 TRP A 23 9.609 -8.302 -5.486 1.00 0.00 H new ATOM 0 HE3 TRP A 23 9.909 -6.018 -0.637 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 9.902 -10.158 -3.395 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 10.141 -8.217 0.412 1.00 0.00 H new ATOM 0 HH2 TRP A 23 10.143 -10.266 -0.950 1.00 0.00 H new ATOM 361 N ALA A 24 11.524 -1.795 -3.090 1.00 0.00 N ATOM 362 CA ALA A 24 12.468 -0.915 -3.741 1.00 0.00 C ATOM 363 C ALA A 24 13.701 -0.615 -2.865 1.00 0.00 C ATOM 364 O ALA A 24 14.822 -0.902 -3.224 1.00 0.00 O ATOM 365 CB ALA A 24 11.781 0.370 -4.156 1.00 0.00 C ATOM 0 H ALA A 24 10.695 -1.329 -2.720 1.00 0.00 H new ATOM 0 HA ALA A 24 12.834 -1.432 -4.628 1.00 0.00 H new ATOM 0 HB1 ALA A 24 12.501 1.026 -4.645 1.00 0.00 H new ATOM 0 HB2 ALA A 24 10.970 0.142 -4.847 1.00 0.00 H new ATOM 0 HB3 ALA A 24 11.377 0.868 -3.274 1.00 0.00 H new