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= 0.997 K(o=2.2,f=-4.3) USER MOD Set 1.2: A 14 LYS NZ :NH3+ 174:sc= 1.16 (180deg=-0.0117) USER MOD Set 2.1: A 7 ASN : amide:sc= -0.0263 K(o=-2.3,f=-3.9) USER MOD Set 2.2: A 8 MET CE :methyl 152:sc= -2.3! (180deg=-4.2!) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 90:sc= 1.26 USER MOD ----------------------------------------------------------------- ATOM 63 N LEU A 4 -12.485 -2.626 -1.672 1.00 0.00 N ATOM 64 CA LEU A 4 -13.052 -1.319 -1.618 1.00 0.00 C ATOM 65 C LEU A 4 -12.135 -0.414 -2.373 1.00 0.00 C ATOM 66 O LEU A 4 -10.956 -0.750 -2.539 1.00 0.00 O ATOM 67 CB LEU A 4 -13.123 -0.875 -0.145 1.00 0.00 C ATOM 68 CG LEU A 4 -13.764 0.489 0.160 1.00 0.00 C ATOM 69 CD1 LEU A 4 -15.232 0.508 -0.232 1.00 0.00 C ATOM 70 CD2 LEU A 4 -13.596 0.825 1.627 1.00 0.00 C ATOM 0 HA LEU A 4 -14.054 -1.296 -2.046 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -13.674 -1.636 0.408 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -12.108 -0.865 0.252 1.00 0.00 H new ATOM 0 HG LEU A 4 -13.255 1.247 -0.435 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -15.657 1.486 -0.004 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -15.326 0.312 -1.300 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -15.768 -0.260 0.327 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -14.053 1.793 1.833 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -14.079 0.059 2.233 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -12.535 0.866 1.872 1.00 0.00 H new ATOM 82 N ALA A 5 -12.651 0.706 -2.833 1.00 0.00 N ATOM 83 CA ALA A 5 -11.849 1.720 -3.501 1.00 0.00 C ATOM 84 C ALA A 5 -10.657 2.133 -2.639 1.00 0.00 C ATOM 85 O ALA A 5 -9.550 2.318 -3.133 1.00 0.00 O ATOM 86 CB ALA A 5 -12.710 2.912 -3.855 1.00 0.00 C ATOM 0 H ALA A 5 -13.640 0.943 -2.756 1.00 0.00 H new ATOM 0 HA ALA A 5 -11.451 1.297 -4.424 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -12.101 3.665 -4.354 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -13.514 2.596 -4.520 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -13.137 3.335 -2.946 1.00 0.00 H new ATOM 92 N TYR A 6 -10.886 2.222 -1.347 1.00 0.00 N ATOM 93 CA TYR A 6 -9.834 2.552 -0.400 1.00 0.00 C ATOM 94 C TYR A 6 -8.928 1.373 -0.126 1.00 0.00 C ATOM 95 O TYR A 6 -7.790 1.547 0.268 1.00 0.00 O ATOM 96 CB TYR A 6 -10.387 3.146 0.899 1.00 0.00 C ATOM 97 CG TYR A 6 -10.867 4.567 0.744 1.00 0.00 C ATOM 98 CD1 TYR A 6 -12.175 4.862 0.368 1.00 0.00 C ATOM 99 CD2 TYR A 6 -9.989 5.625 0.953 1.00 0.00 C ATOM 100 CE1 TYR A 6 -12.583 6.177 0.209 1.00 0.00 C ATOM 101 CE2 TYR A 6 -10.388 6.927 0.801 1.00 0.00 C ATOM 102 CZ TYR A 6 -11.676 7.204 0.426 1.00 0.00 C ATOM 103 OH TYR A 6 -12.060 8.510 0.269 1.00 0.00 O ATOM 0 H TYR A 6 -11.800 2.069 -0.921 1.00 0.00 H new ATOM 0 HA TYR A 6 -9.228 3.325 -0.872 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -11.212 2.527 1.252 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -9.612 3.112 1.665 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -12.877 4.059 0.199 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -8.970 5.416 1.242 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -13.599 6.400 -0.082 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -9.690 7.732 0.976 1.00 0.00 H new ATOM 0 HH TYR A 6 -11.301 9.100 0.462 1.00 0.00 H new ATOM 113 N ASN A 7 -9.427 0.185 -0.348 1.00 0.00 N ATOM 114 CA ASN A 7 -8.627 -1.014 -0.158 1.00 0.00 C ATOM 115 C ASN A 7 -7.656 -1.163 -1.306 1.00 0.00 C ATOM 116 O ASN A 7 -6.475 -1.239 -1.123 1.00 0.00 O ATOM 117 CB ASN A 7 -9.506 -2.264 -0.058 1.00 0.00 C ATOM 118 CG ASN A 7 -8.704 -3.545 0.136 1.00 0.00 C ATOM 119 OD1 ASN A 7 -8.293 -4.183 -0.827 1.00 0.00 O ATOM 120 ND2 ASN A 7 -8.515 -3.946 1.374 1.00 0.00 N ATOM 0 H ASN A 7 -10.383 0.014 -0.661 1.00 0.00 H new ATOM 0 HA ASN A 7 -8.080 -0.912 0.779 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -10.200 -2.147 0.775 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -10.106 -2.352 -0.963 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -8.012 -4.814 1.558 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -8.871 -3.389 2.151 1.00 0.00 H new ATOM 127 N MET A 8 -8.176 -1.211 -2.486 1.00 0.00 N ATOM 128 CA MET A 8 -7.341 -1.378 -3.645 1.00 0.00 C ATOM 129 C MET A 8 -6.625 -0.094 -4.053 1.00 0.00 C ATOM 130 O MET A 8 -5.395 -0.019 -4.031 1.00 0.00 O ATOM 131 CB MET A 8 -8.106 -2.013 -4.806 1.00 0.00 C ATOM 132 CG MET A 8 -8.509 -3.486 -4.608 1.00 0.00 C ATOM 133 SD MET A 8 -7.172 -4.706 -4.874 1.00 0.00 S ATOM 134 CE MET A 8 -6.018 -4.389 -3.526 1.00 0.00 C ATOM 0 H MET A 8 -9.174 -1.138 -2.682 1.00 0.00 H new ATOM 0 HA MET A 8 -6.554 -2.076 -3.360 1.00 0.00 H new ATOM 0 HB2 MET A 8 -9.008 -1.429 -4.986 1.00 0.00 H new ATOM 0 HB3 MET A 8 -7.494 -1.940 -5.705 1.00 0.00 H new ATOM 0 HG2 MET A 8 -8.893 -3.607 -3.595 1.00 0.00 H new ATOM 0 HG3 MET A 8 -9.329 -3.716 -5.289 1.00 0.00 H new ATOM 0 HE1 MET A 8 -5.482 -5.306 -3.283 1.00 0.00 H new ATOM 0 HE2 MET A 8 -5.306 -3.622 -3.830 1.00 0.00 H new ATOM 0 HE3 MET A 8 -6.568 -4.047 -2.649 1.00 0.00 H new ATOM 144 N GLY A 9 -7.401 0.916 -4.369 1.00 0.00 N ATOM 145 CA GLY A 9 -6.864 2.144 -4.904 1.00 0.00 C ATOM 146 C GLY A 9 -6.062 2.948 -3.909 1.00 0.00 C ATOM 147 O GLY A 9 -4.963 3.402 -4.225 1.00 0.00 O ATOM 0 H GLY A 9 -8.415 0.910 -4.263 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -6.232 1.909 -5.760 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -7.686 2.758 -5.273 1.00 0.00 H new ATOM 151 N HIS A 10 -6.581 3.114 -2.713 1.00 0.00 N ATOM 152 CA HIS A 10 -5.896 3.936 -1.724 1.00 0.00 C ATOM 153 C HIS A 10 -4.635 3.244 -1.183 1.00 0.00 C ATOM 154 O HIS A 10 -3.590 3.894 -1.001 1.00 0.00 O ATOM 155 CB HIS A 10 -6.839 4.365 -0.605 1.00 0.00 C ATOM 156 CG HIS A 10 -6.249 5.386 0.283 1.00 0.00 C ATOM 157 ND1 HIS A 10 -5.854 6.613 -0.162 1.00 0.00 N ATOM 158 CD2 HIS A 10 -5.934 5.333 1.592 1.00 0.00 C ATOM 159 CE1 HIS A 10 -5.315 7.260 0.839 1.00 0.00 C ATOM 160 NE2 HIS A 10 -5.329 6.536 1.950 1.00 0.00 N ATOM 0 H HIS A 10 -7.459 2.701 -2.399 1.00 0.00 H new ATOM 0 HA HIS A 10 -5.564 4.844 -2.228 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -7.758 4.757 -1.041 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -7.114 3.492 -0.014 1.00 0.00 H new ATOM 0 HD1 HIS A 10 -5.961 6.966 -1.113 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -6.119 4.499 2.252 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -4.909 8.259 0.769 1.00 0.00 H new ATOM 168 N TYR A 11 -4.707 1.928 -0.951 1.00 0.00 N ATOM 169 CA TYR A 11 -3.523 1.181 -0.525 1.00 0.00 C ATOM 170 C TYR A 11 -2.466 1.189 -1.576 1.00 0.00 C ATOM 171 O TYR A 11 -1.307 1.178 -1.249 1.00 0.00 O ATOM 172 CB TYR A 11 -3.814 -0.257 -0.164 1.00 0.00 C ATOM 173 CG TYR A 11 -4.322 -0.498 1.231 1.00 0.00 C ATOM 174 CD1 TYR A 11 -3.469 -0.993 2.202 1.00 0.00 C ATOM 175 CD2 TYR A 11 -5.635 -0.259 1.573 1.00 0.00 C ATOM 176 CE1 TYR A 11 -3.915 -1.253 3.476 1.00 0.00 C ATOM 177 CE2 TYR A 11 -6.101 -0.507 2.845 1.00 0.00 C ATOM 178 CZ TYR A 11 -5.237 -1.006 3.797 1.00 0.00 C ATOM 179 OH TYR A 11 -5.699 -1.270 5.062 1.00 0.00 O ATOM 0 H TYR A 11 -5.555 1.370 -1.049 1.00 0.00 H new ATOM 0 HA TYR A 11 -3.177 1.697 0.371 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -4.549 -0.646 -0.869 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -2.902 -0.837 -0.302 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -2.434 -1.178 1.954 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -6.313 0.131 0.828 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -3.238 -1.647 4.220 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -7.134 -0.312 3.095 1.00 0.00 H new ATOM 0 HH TYR A 11 -6.650 -1.038 5.118 1.00 0.00 H new ATOM 189 N ALA A 12 -2.872 1.220 -2.845 1.00 0.00 N ATOM 190 CA ALA A 12 -1.928 1.258 -3.954 1.00 0.00 C ATOM 191 C ALA A 12 -0.988 2.449 -3.814 1.00 0.00 C ATOM 192 O ALA A 12 0.205 2.340 -4.067 1.00 0.00 O ATOM 193 CB ALA A 12 -2.656 1.298 -5.286 1.00 0.00 C ATOM 0 H ALA A 12 -3.852 1.219 -3.128 1.00 0.00 H new ATOM 0 HA ALA A 12 -1.332 0.346 -3.926 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -1.929 1.326 -6.097 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -3.279 0.409 -5.387 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -3.284 2.188 -5.331 1.00 0.00 H new ATOM 199 N GLY A 13 -1.524 3.562 -3.347 1.00 0.00 N ATOM 200 CA GLY A 13 -0.709 4.732 -3.126 1.00 0.00 C ATOM 201 C GLY A 13 0.235 4.542 -1.954 1.00 0.00 C ATOM 202 O GLY A 13 1.445 4.772 -2.074 1.00 0.00 O ATOM 0 H GLY A 13 -2.511 3.676 -3.117 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -0.134 4.950 -4.026 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -1.351 5.593 -2.941 1.00 0.00 H new ATOM 206 N LYS A 14 -0.304 4.055 -0.843 1.00 0.00 N ATOM 207 CA LYS A 14 0.483 3.862 0.377 1.00 0.00 C ATOM 208 C LYS A 14 1.505 2.746 0.235 1.00 0.00 C ATOM 209 O LYS A 14 2.597 2.812 0.799 1.00 0.00 O ATOM 210 CB LYS A 14 -0.402 3.669 1.628 1.00 0.00 C ATOM 211 CG LYS A 14 -0.835 4.978 2.299 1.00 0.00 C ATOM 212 CD LYS A 14 -1.646 5.871 1.372 1.00 0.00 C ATOM 213 CE LYS A 14 -1.897 7.237 1.993 1.00 0.00 C ATOM 214 NZ LYS A 14 -2.735 7.162 3.217 1.00 0.00 N ATOM 0 H LYS A 14 -1.284 3.785 -0.758 1.00 0.00 H new ATOM 0 HA LYS A 14 1.040 4.787 0.525 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.292 3.106 1.346 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.141 3.064 2.354 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.426 4.749 3.186 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.049 5.519 2.636 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.117 5.992 0.427 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.599 5.392 1.146 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -0.942 7.701 2.239 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.386 7.881 1.261 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.792 8.103 3.657 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.691 6.840 2.964 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -2.310 6.491 3.888 1.00 0.00 H new ATOM 228 N ALA A 15 1.175 1.745 -0.533 1.00 0.00 N ATOM 229 CA ALA A 15 2.073 0.654 -0.770 1.00 0.00 C ATOM 230 C ALA A 15 3.177 1.065 -1.723 1.00 0.00 C ATOM 231 O ALA A 15 4.265 0.546 -1.659 1.00 0.00 O ATOM 232 CB ALA A 15 1.334 -0.571 -1.271 1.00 0.00 C ATOM 0 H ALA A 15 0.277 1.664 -1.011 1.00 0.00 H new ATOM 0 HA ALA A 15 2.535 0.385 0.180 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.044 -1.380 -1.441 1.00 0.00 H new ATOM 0 HB2 ALA A 15 0.600 -0.882 -0.528 1.00 0.00 H new ATOM 0 HB3 ALA A 15 0.826 -0.332 -2.205 1.00 0.00 H new ATOM 238 N THR A 16 2.908 2.000 -2.594 1.00 0.00 N ATOM 239 CA THR A 16 3.943 2.479 -3.480 1.00 0.00 C ATOM 240 C THR A 16 4.918 3.401 -2.732 1.00 0.00 C ATOM 241 O THR A 16 6.113 3.381 -2.976 1.00 0.00 O ATOM 242 CB THR A 16 3.375 3.179 -4.730 1.00 0.00 C ATOM 243 OG1 THR A 16 2.470 2.287 -5.380 1.00 0.00 O ATOM 244 CG2 THR A 16 4.490 3.498 -5.711 1.00 0.00 C ATOM 0 H THR A 16 1.996 2.442 -2.711 1.00 0.00 H new ATOM 0 HA THR A 16 4.489 1.603 -3.831 1.00 0.00 H new ATOM 0 HB THR A 16 2.879 4.100 -4.423 1.00 0.00 H new ATOM 0 HG1 THR A 16 1.568 2.416 -5.019 1.00 0.00 H new ATOM 0 HG21 THR A 16 4.072 3.992 -6.588 1.00 0.00 H new ATOM 0 HG22 THR A 16 5.216 4.157 -5.235 1.00 0.00 H new ATOM 0 HG23 THR A 16 4.983 2.574 -6.015 1.00 0.00 H new ATOM 252 N ILE A 17 4.421 4.220 -1.837 1.00 0.00 N ATOM 253 CA ILE A 17 5.325 5.052 -1.087 1.00 0.00 C ATOM 254 C ILE A 17 6.035 4.252 0.034 1.00 0.00 C ATOM 255 O ILE A 17 7.258 4.175 0.064 1.00 0.00 O ATOM 256 CB ILE A 17 4.639 6.363 -0.553 1.00 0.00 C ATOM 257 CG1 ILE A 17 5.611 7.243 0.251 1.00 0.00 C ATOM 258 CG2 ILE A 17 3.389 6.069 0.254 1.00 0.00 C ATOM 259 CD1 ILE A 17 6.773 7.788 -0.553 1.00 0.00 C ATOM 0 H ILE A 17 3.431 4.327 -1.616 1.00 0.00 H new ATOM 0 HA ILE A 17 6.099 5.385 -1.779 1.00 0.00 H new ATOM 0 HB ILE A 17 4.338 6.925 -1.437 1.00 0.00 H new ATOM 0 HG12 ILE A 17 5.057 8.079 0.678 1.00 0.00 H new ATOM 0 HG13 ILE A 17 6.003 6.661 1.085 1.00 0.00 H new ATOM 0 HG21 ILE A 17 2.951 7.005 0.601 1.00 0.00 H new ATOM 0 HG22 ILE A 17 2.668 5.541 -0.371 1.00 0.00 H new ATOM 0 HG23 ILE A 17 3.648 5.449 1.113 1.00 0.00 H new ATOM 0 HD11 ILE A 17 7.407 8.397 0.091 1.00 0.00 H new ATOM 0 HD12 ILE A 17 7.355 6.960 -0.958 1.00 0.00 H new ATOM 0 HD13 ILE A 17 6.394 8.400 -1.372 1.00 0.00 H new ATOM 271 N PHE A 18 5.265 3.623 0.910 1.00 0.00 N ATOM 272 CA PHE A 18 5.825 2.886 2.035 1.00 0.00 C ATOM 273 C PHE A 18 6.362 1.522 1.657 1.00 0.00 C ATOM 274 O PHE A 18 7.512 1.198 1.939 1.00 0.00 O ATOM 275 CB PHE A 18 4.838 2.796 3.195 1.00 0.00 C ATOM 276 CG PHE A 18 4.421 4.141 3.707 1.00 0.00 C ATOM 277 CD1 PHE A 18 3.083 4.483 3.812 1.00 0.00 C ATOM 278 CD2 PHE A 18 5.376 5.074 4.066 1.00 0.00 C ATOM 279 CE1 PHE A 18 2.706 5.734 4.268 1.00 0.00 C ATOM 280 CE2 PHE A 18 5.010 6.325 4.523 1.00 0.00 C ATOM 281 CZ PHE A 18 3.674 6.655 4.628 1.00 0.00 C ATOM 0 H PHE A 18 4.246 3.608 0.863 1.00 0.00 H new ATOM 0 HA PHE A 18 6.687 3.464 2.368 1.00 0.00 H new ATOM 0 HB2 PHE A 18 3.955 2.245 2.873 1.00 0.00 H new ATOM 0 HB3 PHE A 18 5.290 2.227 4.007 1.00 0.00 H new ATOM 0 HD1 PHE A 18 2.325 3.765 3.535 1.00 0.00 H new ATOM 0 HD2 PHE A 18 6.423 4.821 3.988 1.00 0.00 H new ATOM 0 HE1 PHE A 18 1.660 5.991 4.343 1.00 0.00 H new ATOM 0 HE2 PHE A 18 5.768 7.044 4.798 1.00 0.00 H new ATOM 0 HZ PHE A 18 3.385 7.630 4.990 1.00 0.00 H new ATOM 291 N GLY A 19 5.517 0.730 1.016 1.00 0.00 N ATOM 292 CA GLY A 19 5.866 -0.642 0.666 1.00 0.00 C ATOM 293 C GLY A 19 7.015 -0.712 -0.298 1.00 0.00 C ATOM 294 O GLY A 19 8.004 -1.400 -0.052 1.00 0.00 O ATOM 0 H GLY A 19 4.581 1.013 0.726 1.00 0.00 H new ATOM 0 HA2 GLY A 19 6.121 -1.191 1.572 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.998 -1.135 0.229 1.00 0.00 H new ATOM 298 N LEU A 20 6.900 0.021 -1.385 1.00 0.00 N ATOM 299 CA LEU A 20 7.929 0.048 -2.402 1.00 0.00 C ATOM 300 C LEU A 20 9.258 0.546 -1.832 1.00 0.00 C ATOM 301 O LEU A 20 10.304 0.146 -2.304 1.00 0.00 O ATOM 302 CB LEU A 20 7.529 0.895 -3.585 1.00 0.00 C ATOM 303 CG LEU A 20 7.954 0.362 -4.928 1.00 0.00 C ATOM 304 CD1 LEU A 20 7.071 -0.811 -5.305 1.00 0.00 C ATOM 305 CD2 LEU A 20 7.922 1.441 -5.990 1.00 0.00 C ATOM 0 H LEU A 20 6.094 0.612 -1.588 1.00 0.00 H new ATOM 0 HA LEU A 20 8.056 -0.978 -2.747 1.00 0.00 H new ATOM 0 HB2 LEU A 20 6.445 1.005 -3.582 1.00 0.00 H new ATOM 0 HB3 LEU A 20 7.951 1.892 -3.457 1.00 0.00 H new ATOM 0 HG LEU A 20 8.987 0.021 -4.860 1.00 0.00 H new ATOM 0 HD11 LEU A 20 7.376 -1.199 -6.277 1.00 0.00 H new ATOM 0 HD12 LEU A 20 7.168 -1.595 -4.554 1.00 0.00 H new ATOM 0 HD13 LEU A 20 6.033 -0.483 -5.355 1.00 0.00 H new ATOM 0 HD21 LEU A 20 8.235 1.020 -6.946 1.00 0.00 H new ATOM 0 HD22 LEU A 20 6.909 1.833 -6.080 1.00 0.00 H new ATOM 0 HD23 LEU A 20 8.599 2.248 -5.710 1.00 0.00 H new ATOM 317 N ALA A 21 9.214 1.424 -0.808 1.00 0.00 N ATOM 318 CA ALA A 21 10.425 1.904 -0.151 1.00 0.00 C ATOM 319 C ALA A 21 11.204 0.743 0.451 1.00 0.00 C ATOM 320 O ALA A 21 12.417 0.761 0.484 1.00 0.00 O ATOM 321 CB ALA A 21 10.091 2.923 0.925 1.00 0.00 C ATOM 0 H ALA A 21 8.350 1.808 -0.427 1.00 0.00 H new ATOM 0 HA ALA A 21 11.045 2.389 -0.904 1.00 0.00 H new ATOM 0 HB1 ALA A 21 11.010 3.265 1.400 1.00 0.00 H new ATOM 0 HB2 ALA A 21 9.577 3.772 0.475 1.00 0.00 H new ATOM 0 HB3 ALA A 21 9.446 2.463 1.674 1.00 0.00 H new ATOM 327 N ALA A 22 10.501 -0.283 0.872 1.00 0.00 N ATOM 328 CA ALA A 22 11.134 -1.453 1.442 1.00 0.00 C ATOM 329 C ALA A 22 11.832 -2.267 0.363 1.00 0.00 C ATOM 330 O ALA A 22 12.824 -2.912 0.616 1.00 0.00 O ATOM 331 CB ALA A 22 10.132 -2.306 2.200 1.00 0.00 C ATOM 0 H ALA A 22 9.483 -0.332 0.830 1.00 0.00 H new ATOM 0 HA ALA A 22 11.886 -1.113 2.154 1.00 0.00 H new ATOM 0 HB1 ALA A 22 10.637 -3.177 2.617 1.00 0.00 H new ATOM 0 HB2 ALA A 22 9.693 -1.720 3.008 1.00 0.00 H new ATOM 0 HB3 ALA A 22 9.345 -2.633 1.520 1.00 0.00 H new ATOM 337 N TRP A 23 11.302 -2.243 -0.823 1.00 0.00 N ATOM 338 CA TRP A 23 11.878 -3.013 -1.887 1.00 0.00 C ATOM 339 C TRP A 23 12.929 -2.231 -2.664 1.00 0.00 C ATOM 340 O TRP A 23 13.954 -2.760 -3.016 1.00 0.00 O ATOM 341 CB TRP A 23 10.791 -3.562 -2.798 1.00 0.00 C ATOM 342 CG TRP A 23 10.927 -5.043 -3.004 1.00 0.00 C ATOM 343 CD1 TRP A 23 10.964 -5.713 -4.188 1.00 0.00 C ATOM 344 CD2 TRP A 23 11.097 -6.031 -1.977 1.00 0.00 C ATOM 345 NE1 TRP A 23 11.114 -7.061 -3.959 1.00 0.00 N ATOM 346 CE2 TRP A 23 11.205 -7.277 -2.606 1.00 0.00 C ATOM 347 CE3 TRP A 23 11.159 -5.972 -0.577 1.00 0.00 C ATOM 348 CZ2 TRP A 23 11.372 -8.460 -1.889 1.00 0.00 C ATOM 349 CZ3 TRP A 23 11.328 -7.134 0.134 1.00 0.00 C ATOM 350 CH2 TRP A 23 11.435 -8.367 -0.520 1.00 0.00 C ATOM 0 H TRP A 23 10.476 -1.702 -1.079 1.00 0.00 H new ATOM 0 HA TRP A 23 12.400 -3.857 -1.437 1.00 0.00 H new ATOM 0 HB2 TRP A 23 9.813 -3.344 -2.369 1.00 0.00 H new ATOM 0 HB3 TRP A 23 10.836 -3.056 -3.762 1.00 0.00 H new ATOM 0 HD1 TRP A 23 10.887 -5.254 -5.163 1.00 0.00 H new ATOM 0 HE1 TRP A 23 11.152 -7.783 -4.678 1.00 0.00 H new ATOM 0 HE3 TRP A 23 11.075 -5.025 -0.065 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 11.449 -9.413 -2.390 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 11.379 -7.096 1.212 1.00 0.00 H new ATOM 0 HH2 TRP A 23 11.570 -9.265 0.065 1.00 0.00 H new ATOM 361 N ALA A 24 12.644 -0.988 -2.952 1.00 0.00 N ATOM 362 CA ALA A 24 13.569 -0.143 -3.675 1.00 0.00 C ATOM 363 C ALA A 24 14.721 0.341 -2.787 1.00 0.00 C ATOM 364 O ALA A 24 15.882 0.165 -3.099 1.00 0.00 O ATOM 365 CB ALA A 24 12.832 1.048 -4.275 1.00 0.00 C ATOM 0 H ALA A 24 11.769 -0.531 -2.695 1.00 0.00 H new ATOM 0 HA ALA A 24 14.003 -0.742 -4.475 1.00 0.00 H new ATOM 0 HB1 ALA A 24 13.538 1.677 -4.817 1.00 0.00 H new ATOM 0 HB2 ALA A 24 12.063 0.692 -4.960 1.00 0.00 H new ATOM 0 HB3 ALA A 24 12.367 1.628 -3.477 1.00 0.00 H new