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 Set 1.1: A 10 HIS : no HD1:sc= 0 X(o=0,f=-0.043) USER MOD Set 1.2: A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 ASN : amide:sc= 0 X(o=0,f=-0.09) USER MOD Single : A 8 MET CE :methyl 171:sc= -0.0483 (180deg=-0.242) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 74:sc= 0.738 USER MOD ----------------------------------------------------------------- ATOM 63 N LEU A 4 12.856 -2.775 2.214 1.00 0.00 N ATOM 64 CA LEU A 4 13.371 -1.458 2.446 1.00 0.00 C ATOM 65 C LEU A 4 12.304 -0.665 3.152 1.00 0.00 C ATOM 66 O LEU A 4 11.130 -1.051 3.120 1.00 0.00 O ATOM 67 CB LEU A 4 13.644 -0.818 1.074 1.00 0.00 C ATOM 68 CG LEU A 4 14.509 0.446 1.040 1.00 0.00 C ATOM 69 CD1 LEU A 4 15.954 0.119 1.387 1.00 0.00 C ATOM 70 CD2 LEU A 4 14.422 1.112 -0.320 1.00 0.00 C ATOM 0 HA LEU A 4 14.282 -1.482 3.044 1.00 0.00 H new ATOM 0 HB2 LEU A 4 14.120 -1.568 0.442 1.00 0.00 H new ATOM 0 HB3 LEU A 4 12.683 -0.580 0.617 1.00 0.00 H new ATOM 0 HG LEU A 4 14.130 1.142 1.788 1.00 0.00 H new ATOM 0 HD11 LEU A 4 16.551 1.031 1.357 1.00 0.00 H new ATOM 0 HD12 LEU A 4 15.999 -0.312 2.387 1.00 0.00 H new ATOM 0 HD13 LEU A 4 16.348 -0.597 0.666 1.00 0.00 H new ATOM 0 HD21 LEU A 4 15.042 2.008 -0.327 1.00 0.00 H new ATOM 0 HD22 LEU A 4 14.774 0.421 -1.086 1.00 0.00 H new ATOM 0 HD23 LEU A 4 13.387 1.386 -0.526 1.00 0.00 H new ATOM 82 N ALA A 5 12.691 0.431 3.755 1.00 0.00 N ATOM 83 CA ALA A 5 11.775 1.339 4.417 1.00 0.00 C ATOM 84 C ALA A 5 10.736 1.844 3.429 1.00 0.00 C ATOM 85 O ALA A 5 9.555 1.919 3.732 1.00 0.00 O ATOM 86 CB ALA A 5 12.546 2.491 5.033 1.00 0.00 C ATOM 0 H ALA A 5 13.666 0.726 3.803 1.00 0.00 H new ATOM 0 HA ALA A 5 11.255 0.809 5.215 1.00 0.00 H new ATOM 0 HB1 ALA A 5 11.852 3.170 5.529 1.00 0.00 H new ATOM 0 HB2 ALA A 5 13.258 2.104 5.762 1.00 0.00 H new ATOM 0 HB3 ALA A 5 13.083 3.029 4.252 1.00 0.00 H new ATOM 92 N TYR A 6 11.182 2.104 2.230 1.00 0.00 N ATOM 93 CA TYR A 6 10.306 2.559 1.166 1.00 0.00 C ATOM 94 C TYR A 6 9.511 1.422 0.555 1.00 0.00 C ATOM 95 O TYR A 6 8.564 1.644 -0.179 1.00 0.00 O ATOM 96 CB TYR A 6 11.066 3.350 0.106 1.00 0.00 C ATOM 97 CG TYR A 6 11.443 4.740 0.567 1.00 0.00 C ATOM 98 CD1 TYR A 6 10.605 5.811 0.306 1.00 0.00 C ATOM 99 CD2 TYR A 6 12.605 4.979 1.285 1.00 0.00 C ATOM 100 CE1 TYR A 6 10.907 7.080 0.741 1.00 0.00 C ATOM 101 CE2 TYR A 6 12.923 6.249 1.723 1.00 0.00 C ATOM 102 CZ TYR A 6 12.071 7.297 1.452 1.00 0.00 C ATOM 103 OH TYR A 6 12.374 8.562 1.906 1.00 0.00 O ATOM 0 H TYR A 6 12.160 2.009 1.956 1.00 0.00 H new ATOM 0 HA TYR A 6 9.586 3.239 1.621 1.00 0.00 H new ATOM 0 HB2 TYR A 6 11.970 2.806 -0.168 1.00 0.00 H new ATOM 0 HB3 TYR A 6 10.454 3.424 -0.793 1.00 0.00 H new ATOM 0 HD1 TYR A 6 9.695 5.646 -0.251 1.00 0.00 H new ATOM 0 HD2 TYR A 6 13.272 4.158 1.505 1.00 0.00 H new ATOM 0 HE1 TYR A 6 10.239 7.901 0.528 1.00 0.00 H new ATOM 0 HE2 TYR A 6 13.835 6.420 2.275 1.00 0.00 H new ATOM 0 HH TYR A 6 13.227 8.541 2.388 1.00 0.00 H new ATOM 113 N ASN A 7 9.907 0.207 0.842 1.00 0.00 N ATOM 114 CA ASN A 7 9.153 -0.939 0.384 1.00 0.00 C ATOM 115 C ASN A 7 7.932 -1.088 1.250 1.00 0.00 C ATOM 116 O ASN A 7 6.817 -0.996 0.787 1.00 0.00 O ATOM 117 CB ASN A 7 9.995 -2.230 0.439 1.00 0.00 C ATOM 118 CG ASN A 7 9.204 -3.490 0.075 1.00 0.00 C ATOM 119 OD1 ASN A 7 8.588 -4.119 0.931 1.00 0.00 O ATOM 120 ND2 ASN A 7 9.272 -3.891 -1.156 1.00 0.00 N ATOM 0 H ASN A 7 10.740 -0.016 1.386 1.00 0.00 H new ATOM 0 HA ASN A 7 8.867 -0.778 -0.655 1.00 0.00 H new ATOM 0 HB2 ASN A 7 10.841 -2.132 -0.241 1.00 0.00 H new ATOM 0 HB3 ASN A 7 10.405 -2.345 1.442 1.00 0.00 H new ATOM 0 HD21 ASN A 7 8.805 -4.753 -1.438 1.00 0.00 H new ATOM 0 HD22 ASN A 7 9.792 -3.345 -1.842 1.00 0.00 H new ATOM 127 N MET A 8 8.159 -1.299 2.523 1.00 0.00 N ATOM 128 CA MET A 8 7.069 -1.467 3.448 1.00 0.00 C ATOM 129 C MET A 8 6.405 -0.164 3.833 1.00 0.00 C ATOM 130 O MET A 8 5.238 0.019 3.582 1.00 0.00 O ATOM 131 CB MET A 8 7.463 -2.288 4.663 1.00 0.00 C ATOM 132 CG MET A 8 6.319 -2.528 5.645 1.00 0.00 C ATOM 133 SD MET A 8 4.829 -3.217 4.866 1.00 0.00 S ATOM 134 CE MET A 8 5.482 -4.661 4.015 1.00 0.00 C ATOM 0 H MET A 8 9.088 -1.358 2.940 1.00 0.00 H new ATOM 0 HA MET A 8 6.314 -2.039 2.909 1.00 0.00 H new ATOM 0 HB2 MET A 8 7.850 -3.251 4.329 1.00 0.00 H new ATOM 0 HB3 MET A 8 8.276 -1.781 5.184 1.00 0.00 H new ATOM 0 HG2 MET A 8 6.658 -3.208 6.427 1.00 0.00 H new ATOM 0 HG3 MET A 8 6.063 -1.586 6.130 1.00 0.00 H new ATOM 0 HE1 MET A 8 4.657 -5.261 3.632 1.00 0.00 H new ATOM 0 HE2 MET A 8 6.113 -4.340 3.186 1.00 0.00 H new ATOM 0 HE3 MET A 8 6.072 -5.257 4.711 1.00 0.00 H new ATOM 144 N GLY A 9 7.176 0.750 4.397 1.00 0.00 N ATOM 145 CA GLY A 9 6.626 1.981 4.954 1.00 0.00 C ATOM 146 C GLY A 9 5.932 2.852 3.936 1.00 0.00 C ATOM 147 O GLY A 9 4.796 3.293 4.160 1.00 0.00 O ATOM 0 H GLY A 9 8.189 0.665 4.483 1.00 0.00 H new ATOM 0 HA2 GLY A 9 5.919 1.727 5.744 1.00 0.00 H new ATOM 0 HA3 GLY A 9 7.431 2.551 5.418 1.00 0.00 H new ATOM 151 N HIS A 10 6.586 3.068 2.809 1.00 0.00 N ATOM 152 CA HIS A 10 6.035 3.908 1.756 1.00 0.00 C ATOM 153 C HIS A 10 4.749 3.293 1.186 1.00 0.00 C ATOM 154 O HIS A 10 3.763 3.995 0.938 1.00 0.00 O ATOM 155 CB HIS A 10 7.093 4.157 0.674 1.00 0.00 C ATOM 156 CG HIS A 10 6.650 5.077 -0.402 1.00 0.00 C ATOM 157 ND1 HIS A 10 6.041 6.270 -0.159 1.00 0.00 N ATOM 158 CD2 HIS A 10 6.693 4.945 -1.741 1.00 0.00 C ATOM 159 CE1 HIS A 10 5.727 6.815 -1.311 1.00 0.00 C ATOM 160 NE2 HIS A 10 6.098 6.058 -2.321 1.00 0.00 N ATOM 0 H HIS A 10 7.502 2.673 2.597 1.00 0.00 H new ATOM 0 HA HIS A 10 5.761 4.876 2.175 1.00 0.00 H new ATOM 0 HB2 HIS A 10 7.988 4.567 1.143 1.00 0.00 H new ATOM 0 HB3 HIS A 10 7.375 3.203 0.229 1.00 0.00 H new ATOM 0 HD2 HIS A 10 7.120 4.110 -2.277 1.00 0.00 H new ATOM 0 HE1 HIS A 10 5.227 7.766 -1.417 1.00 0.00 H new ATOM 0 HE2 HIS A 10 5.975 6.248 -3.316 1.00 0.00 H new ATOM 168 N TYR A 11 4.752 1.988 1.007 1.00 0.00 N ATOM 169 CA TYR A 11 3.571 1.294 0.542 1.00 0.00 C ATOM 170 C TYR A 11 2.507 1.183 1.597 1.00 0.00 C ATOM 171 O TYR A 11 1.352 1.221 1.274 1.00 0.00 O ATOM 172 CB TYR A 11 3.885 -0.075 -0.012 1.00 0.00 C ATOM 173 CG TYR A 11 4.279 -0.067 -1.461 1.00 0.00 C ATOM 174 CD1 TYR A 11 3.305 -0.212 -2.432 1.00 0.00 C ATOM 175 CD2 TYR A 11 5.597 0.092 -1.866 1.00 0.00 C ATOM 176 CE1 TYR A 11 3.616 -0.204 -3.764 1.00 0.00 C ATOM 177 CE2 TYR A 11 5.927 0.100 -3.206 1.00 0.00 C ATOM 178 CZ TYR A 11 4.929 -0.044 -4.155 1.00 0.00 C ATOM 179 OH TYR A 11 5.246 -0.031 -5.493 1.00 0.00 O ATOM 0 H TYR A 11 5.559 1.388 1.177 1.00 0.00 H new ATOM 0 HA TYR A 11 3.181 1.911 -0.267 1.00 0.00 H new ATOM 0 HB2 TYR A 11 4.693 -0.516 0.572 1.00 0.00 H new ATOM 0 HB3 TYR A 11 3.013 -0.717 0.114 1.00 0.00 H new ATOM 0 HD1 TYR A 11 2.275 -0.334 -2.132 1.00 0.00 H new ATOM 0 HD2 TYR A 11 6.373 0.211 -1.124 1.00 0.00 H new ATOM 0 HE1 TYR A 11 2.839 -0.322 -4.504 1.00 0.00 H new ATOM 0 HE2 TYR A 11 6.956 0.218 -3.512 1.00 0.00 H new ATOM 0 HH TYR A 11 6.213 0.092 -5.599 1.00 0.00 H new ATOM 189 N ALA A 12 2.901 1.080 2.855 1.00 0.00 N ATOM 190 CA ALA A 12 1.963 0.900 3.963 1.00 0.00 C ATOM 191 C ALA A 12 0.923 1.999 3.990 1.00 0.00 C ATOM 192 O ALA A 12 -0.257 1.728 4.106 1.00 0.00 O ATOM 193 CB ALA A 12 2.695 0.832 5.298 1.00 0.00 C ATOM 0 H ALA A 12 3.879 1.118 3.143 1.00 0.00 H new ATOM 0 HA ALA A 12 1.451 -0.049 3.802 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.972 0.698 6.103 1.00 0.00 H new ATOM 0 HB2 ALA A 12 3.389 -0.008 5.290 1.00 0.00 H new ATOM 0 HB3 ALA A 12 3.248 1.758 5.457 1.00 0.00 H new ATOM 199 N GLY A 13 1.366 3.223 3.819 1.00 0.00 N ATOM 200 CA GLY A 13 0.446 4.339 3.816 1.00 0.00 C ATOM 201 C GLY A 13 -0.459 4.332 2.600 1.00 0.00 C ATOM 202 O GLY A 13 -1.644 4.660 2.690 1.00 0.00 O ATOM 0 H GLY A 13 2.346 3.471 3.682 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -0.163 4.308 4.720 1.00 0.00 H new ATOM 0 HA3 GLY A 13 1.009 5.272 3.842 1.00 0.00 H new ATOM 206 N LYS A 14 0.089 3.941 1.472 1.00 0.00 N ATOM 207 CA LYS A 14 -0.672 3.911 0.238 1.00 0.00 C ATOM 208 C LYS A 14 -1.615 2.722 0.188 1.00 0.00 C ATOM 209 O LYS A 14 -2.685 2.785 -0.409 1.00 0.00 O ATOM 210 CB LYS A 14 0.220 3.996 -1.013 1.00 0.00 C ATOM 211 CG LYS A 14 0.749 5.410 -1.343 1.00 0.00 C ATOM 212 CD LYS A 14 1.629 6.000 -0.246 1.00 0.00 C ATOM 213 CE LYS A 14 2.161 7.373 -0.631 1.00 0.00 C ATOM 214 NZ LYS A 14 2.999 7.968 0.440 1.00 0.00 N ATOM 0 H LYS A 14 1.059 3.639 1.381 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.287 4.811 0.232 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.071 3.328 -0.880 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.345 3.627 -1.869 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.318 5.369 -2.272 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.097 6.075 -1.516 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.056 6.077 0.678 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.464 5.328 -0.048 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.748 7.290 -1.546 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.325 8.038 -0.848 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.340 8.902 0.135 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.433 8.072 1.306 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.812 7.348 0.630 1.00 0.00 H new ATOM 228 N ALA A 15 -1.224 1.657 0.830 1.00 0.00 N ATOM 229 CA ALA A 15 -2.008 0.452 0.888 1.00 0.00 C ATOM 230 C ALA A 15 -3.240 0.645 1.743 1.00 0.00 C ATOM 231 O ALA A 15 -4.260 0.041 1.493 1.00 0.00 O ATOM 232 CB ALA A 15 -1.177 -0.717 1.381 1.00 0.00 C ATOM 0 H ALA A 15 -0.340 1.599 1.335 1.00 0.00 H new ATOM 0 HA ALA A 15 -2.339 0.221 -0.124 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -1.795 -1.614 1.415 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -0.339 -0.879 0.703 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -0.799 -0.499 2.380 1.00 0.00 H new ATOM 238 N THR A 16 -3.155 1.491 2.731 1.00 0.00 N ATOM 239 CA THR A 16 -4.301 1.758 3.557 1.00 0.00 C ATOM 240 C THR A 16 -5.334 2.597 2.783 1.00 0.00 C ATOM 241 O THR A 16 -6.530 2.416 2.937 1.00 0.00 O ATOM 242 CB THR A 16 -3.914 2.464 4.860 1.00 0.00 C ATOM 243 OG1 THR A 16 -2.776 1.797 5.421 1.00 0.00 O ATOM 244 CG2 THR A 16 -5.066 2.377 5.849 1.00 0.00 C ATOM 0 H THR A 16 -2.311 2.005 2.984 1.00 0.00 H new ATOM 0 HA THR A 16 -4.744 0.798 3.822 1.00 0.00 H new ATOM 0 HB THR A 16 -3.684 3.510 4.657 1.00 0.00 H new ATOM 0 HG1 THR A 16 -1.976 2.020 4.900 1.00 0.00 H new ATOM 0 HG21 THR A 16 -4.789 2.880 6.776 1.00 0.00 H new ATOM 0 HG22 THR A 16 -5.947 2.858 5.424 1.00 0.00 H new ATOM 0 HG23 THR A 16 -5.289 1.330 6.057 1.00 0.00 H new ATOM 252 N ILE A 17 -4.875 3.514 1.952 1.00 0.00 N ATOM 253 CA ILE A 17 -5.815 4.269 1.160 1.00 0.00 C ATOM 254 C ILE A 17 -6.325 3.446 -0.038 1.00 0.00 C ATOM 255 O ILE A 17 -7.512 3.267 -0.193 1.00 0.00 O ATOM 256 CB ILE A 17 -5.302 5.704 0.746 1.00 0.00 C ATOM 257 CG1 ILE A 17 -6.363 6.478 -0.047 1.00 0.00 C ATOM 258 CG2 ILE A 17 -3.986 5.661 -0.008 1.00 0.00 C ATOM 259 CD1 ILE A 17 -7.626 6.776 0.739 1.00 0.00 C ATOM 0 H ILE A 17 -3.892 3.746 1.813 1.00 0.00 H new ATOM 0 HA ILE A 17 -6.668 4.466 1.809 1.00 0.00 H new ATOM 0 HB ILE A 17 -5.117 6.240 1.677 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -5.931 7.418 -0.391 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -6.627 5.905 -0.936 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -3.682 6.675 -0.267 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -3.222 5.202 0.619 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -4.108 5.075 -0.919 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -8.326 7.325 0.109 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -8.084 5.840 1.060 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -7.377 7.377 1.614 1.00 0.00 H new ATOM 271 N PHE A 18 -5.419 2.931 -0.848 1.00 0.00 N ATOM 272 CA PHE A 18 -5.786 2.170 -2.033 1.00 0.00 C ATOM 273 C PHE A 18 -6.211 0.738 -1.741 1.00 0.00 C ATOM 274 O PHE A 18 -7.347 0.355 -2.006 1.00 0.00 O ATOM 275 CB PHE A 18 -4.683 2.194 -3.066 1.00 0.00 C ATOM 276 CG PHE A 18 -4.388 3.561 -3.584 1.00 0.00 C ATOM 277 CD1 PHE A 18 -5.392 4.314 -4.147 1.00 0.00 C ATOM 278 CD2 PHE A 18 -3.111 4.079 -3.535 1.00 0.00 C ATOM 279 CE1 PHE A 18 -5.137 5.570 -4.649 1.00 0.00 C ATOM 280 CE2 PHE A 18 -2.843 5.340 -4.032 1.00 0.00 C ATOM 281 CZ PHE A 18 -3.859 6.088 -4.595 1.00 0.00 C ATOM 0 H PHE A 18 -4.413 3.026 -0.707 1.00 0.00 H new ATOM 0 HA PHE A 18 -6.665 2.673 -2.436 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -3.776 1.775 -2.629 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -4.962 1.550 -3.900 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -6.394 3.914 -4.196 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -2.313 3.493 -3.104 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -5.937 6.150 -5.085 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -1.841 5.740 -3.980 1.00 0.00 H new ATOM 0 HZ PHE A 18 -3.654 7.072 -4.990 1.00 0.00 H new ATOM 291 N GLY A 19 -5.288 -0.037 -1.194 1.00 0.00 N ATOM 292 CA GLY A 19 -5.508 -1.454 -0.941 1.00 0.00 C ATOM 293 C GLY A 19 -6.689 -1.712 -0.051 1.00 0.00 C ATOM 294 O GLY A 19 -7.576 -2.512 -0.378 1.00 0.00 O ATOM 0 H GLY A 19 -4.366 0.297 -0.913 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -5.656 -1.969 -1.890 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.615 -1.879 -0.483 1.00 0.00 H new ATOM 298 N LEU A 20 -6.719 -1.011 1.060 1.00 0.00 N ATOM 299 CA LEU A 20 -7.774 -1.170 2.018 1.00 0.00 C ATOM 300 C LEU A 20 -9.114 -0.752 1.442 1.00 0.00 C ATOM 301 O LEU A 20 -10.139 -1.287 1.838 1.00 0.00 O ATOM 302 CB LEU A 20 -7.506 -0.391 3.271 1.00 0.00 C ATOM 303 CG LEU A 20 -8.012 -1.040 4.529 1.00 0.00 C ATOM 304 CD1 LEU A 20 -7.063 -2.143 4.945 1.00 0.00 C ATOM 305 CD2 LEU A 20 -8.201 -0.029 5.623 1.00 0.00 C ATOM 0 H LEU A 20 -6.014 -0.320 1.318 1.00 0.00 H new ATOM 0 HA LEU A 20 -7.811 -2.231 2.266 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -6.431 -0.236 3.364 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -7.963 0.594 3.176 1.00 0.00 H new ATOM 0 HG LEU A 20 -8.990 -1.479 4.334 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -7.430 -2.614 5.857 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -7.001 -2.888 4.152 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -6.074 -1.723 5.126 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -8.568 -0.528 6.520 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -7.249 0.454 5.840 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -8.924 0.721 5.304 1.00 0.00 H new ATOM 317 N ALA A 21 -9.111 0.210 0.503 1.00 0.00 N ATOM 318 CA ALA A 21 -10.338 0.682 -0.126 1.00 0.00 C ATOM 319 C ALA A 21 -11.091 -0.451 -0.817 1.00 0.00 C ATOM 320 O ALA A 21 -12.299 -0.402 -0.925 1.00 0.00 O ATOM 321 CB ALA A 21 -10.054 1.793 -1.110 1.00 0.00 C ATOM 0 H ALA A 21 -8.265 0.672 0.168 1.00 0.00 H new ATOM 0 HA ALA A 21 -10.972 1.074 0.669 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -10.988 2.125 -1.564 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -9.586 2.629 -0.590 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -9.383 1.428 -1.887 1.00 0.00 H new ATOM 327 N ALA A 22 -10.384 -1.485 -1.228 1.00 0.00 N ATOM 328 CA ALA A 22 -11.011 -2.604 -1.903 1.00 0.00 C ATOM 329 C ALA A 22 -11.830 -3.413 -0.923 1.00 0.00 C ATOM 330 O ALA A 22 -12.844 -3.979 -1.271 1.00 0.00 O ATOM 331 CB ALA A 22 -9.966 -3.479 -2.581 1.00 0.00 C ATOM 0 H ALA A 22 -9.375 -1.574 -1.106 1.00 0.00 H new ATOM 0 HA ALA A 22 -11.676 -2.215 -2.674 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -10.459 -4.313 -3.081 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -9.417 -2.888 -3.315 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -9.273 -3.863 -1.833 1.00 0.00 H new ATOM 337 N TRP A 23 -11.375 -3.476 0.298 1.00 0.00 N ATOM 338 CA TRP A 23 -12.102 -4.195 1.301 1.00 0.00 C ATOM 339 C TRP A 23 -13.087 -3.308 2.041 1.00 0.00 C ATOM 340 O TRP A 23 -14.144 -3.746 2.433 1.00 0.00 O ATOM 341 CB TRP A 23 -11.167 -4.930 2.246 1.00 0.00 C ATOM 342 CG TRP A 23 -11.497 -6.392 2.284 1.00 0.00 C ATOM 343 CD1 TRP A 23 -11.901 -7.127 3.359 1.00 0.00 C ATOM 344 CD2 TRP A 23 -11.507 -7.284 1.160 1.00 0.00 C ATOM 345 NE1 TRP A 23 -12.143 -8.427 2.974 1.00 0.00 N ATOM 346 CE2 TRP A 23 -11.909 -8.544 1.628 1.00 0.00 C ATOM 347 CE3 TRP A 23 -11.209 -7.133 -0.201 1.00 0.00 C ATOM 348 CZ2 TRP A 23 -12.020 -9.649 0.786 1.00 0.00 C ATOM 349 CZ3 TRP A 23 -11.320 -8.221 -1.032 1.00 0.00 C ATOM 350 CH2 TRP A 23 -11.724 -9.468 -0.539 1.00 0.00 C ATOM 0 H TRP A 23 -10.510 -3.041 0.619 1.00 0.00 H new ATOM 0 HA TRP A 23 -12.697 -4.951 0.788 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -10.135 -4.793 1.924 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -11.247 -4.507 3.248 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -12.014 -6.746 4.363 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -12.447 -9.181 3.590 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -10.897 -6.175 -0.591 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -12.328 -10.613 1.164 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -11.092 -8.113 -2.082 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -11.804 -10.304 -1.218 1.00 0.00 H new ATOM 361 N ALA A 24 -12.707 -2.076 2.270 1.00 0.00 N ATOM 362 CA ALA A 24 -13.567 -1.139 2.957 1.00 0.00 C ATOM 363 C ALA A 24 -14.690 -0.605 2.055 1.00 0.00 C ATOM 364 O ALA A 24 -15.852 -0.740 2.360 1.00 0.00 O ATOM 365 CB ALA A 24 -12.750 0.002 3.546 1.00 0.00 C ATOM 0 H ALA A 24 -11.803 -1.695 1.990 1.00 0.00 H new ATOM 0 HA ALA A 24 -14.050 -1.680 3.771 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -13.414 0.698 4.059 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -12.025 -0.398 4.255 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -12.225 0.525 2.746 1.00 0.00 H new