USER MOD reduce.3.24.130724 H: found=0, std=0, add=151, rem=0, adj=5 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 X(o=0,f=-0.023) USER MOD Single : A 8 MET CE :methyl -152:sc= -1.31 (180deg=-3.01!) USER MOD Single : A 10 HIS : no HD1:sc= -1.49 X(o=-1.5,f=-1.1) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.141) USER MOD Single : A 16 THR OG1 : rot 105:sc= 1.24 USER MOD ----------------------------------------------------------------- ATOM 63 N LEU A 4 -13.149 0.122 -0.065 1.00 0.00 N ATOM 64 CA LEU A 4 -13.399 1.498 0.253 1.00 0.00 C ATOM 65 C LEU A 4 -12.347 2.291 -0.497 1.00 0.00 C ATOM 66 O LEU A 4 -11.314 1.716 -0.867 1.00 0.00 O ATOM 67 CB LEU A 4 -13.237 1.665 1.756 1.00 0.00 C ATOM 68 CG LEU A 4 -13.739 2.956 2.376 1.00 0.00 C ATOM 69 CD1 LEU A 4 -15.253 3.033 2.318 1.00 0.00 C ATOM 70 CD2 LEU A 4 -13.242 3.099 3.798 1.00 0.00 C ATOM 0 HA LEU A 4 -14.398 1.833 -0.026 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -13.750 0.836 2.244 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -12.177 1.568 1.993 1.00 0.00 H new ATOM 0 HG LEU A 4 -13.340 3.787 1.795 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -15.587 3.967 2.769 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -15.580 2.994 1.279 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -15.681 2.193 2.865 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -13.615 4.032 4.222 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -13.601 2.260 4.395 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -12.152 3.108 3.803 1.00 0.00 H new ATOM 82 N ALA A 5 -12.582 3.558 -0.738 1.00 0.00 N ATOM 83 CA ALA A 5 -11.641 4.375 -1.492 1.00 0.00 C ATOM 84 C ALA A 5 -10.371 4.605 -0.711 1.00 0.00 C ATOM 85 O ALA A 5 -9.271 4.568 -1.264 1.00 0.00 O ATOM 86 CB ALA A 5 -12.267 5.683 -1.944 1.00 0.00 C ATOM 0 H ALA A 5 -13.417 4.054 -0.425 1.00 0.00 H new ATOM 0 HA ALA A 5 -11.377 3.822 -2.393 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -11.533 6.264 -2.503 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -13.126 5.474 -2.581 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -12.592 6.251 -1.072 1.00 0.00 H new ATOM 92 N TYR A 6 -10.515 4.812 0.572 1.00 0.00 N ATOM 93 CA TYR A 6 -9.352 4.963 1.435 1.00 0.00 C ATOM 94 C TYR A 6 -8.690 3.632 1.705 1.00 0.00 C ATOM 95 O TYR A 6 -7.555 3.567 2.136 1.00 0.00 O ATOM 96 CB TYR A 6 -9.667 5.703 2.731 1.00 0.00 C ATOM 97 CG TYR A 6 -9.957 7.162 2.528 1.00 0.00 C ATOM 98 CD1 TYR A 6 -11.241 7.604 2.379 1.00 0.00 C ATOM 99 CD2 TYR A 6 -8.932 8.094 2.470 1.00 0.00 C ATOM 100 CE1 TYR A 6 -11.523 8.932 2.179 1.00 0.00 C ATOM 101 CE2 TYR A 6 -9.198 9.431 2.273 1.00 0.00 C ATOM 102 CZ TYR A 6 -10.499 9.844 2.125 1.00 0.00 C ATOM 103 OH TYR A 6 -10.777 11.168 1.927 1.00 0.00 O ATOM 0 H TYR A 6 -11.414 4.881 1.048 1.00 0.00 H new ATOM 0 HA TYR A 6 -8.643 5.587 0.891 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -10.526 5.233 3.210 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -8.824 5.599 3.414 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -12.052 6.892 2.420 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -7.909 7.766 2.581 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -12.546 9.258 2.065 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -8.391 10.148 2.235 1.00 0.00 H new ATOM 0 HH TYR A 6 -9.941 11.680 1.916 1.00 0.00 H new ATOM 113 N ASN A 7 -9.419 2.583 1.490 1.00 0.00 N ATOM 114 CA ASN A 7 -8.876 1.249 1.603 1.00 0.00 C ATOM 115 C ASN A 7 -8.030 0.931 0.390 1.00 0.00 C ATOM 116 O ASN A 7 -6.843 0.698 0.488 1.00 0.00 O ATOM 117 CB ASN A 7 -9.986 0.194 1.788 1.00 0.00 C ATOM 118 CG ASN A 7 -9.474 -1.242 1.723 1.00 0.00 C ATOM 119 OD1 ASN A 7 -9.474 -1.862 0.664 1.00 0.00 O ATOM 120 ND2 ASN A 7 -9.042 -1.761 2.829 1.00 0.00 N ATOM 0 H ASN A 7 -10.405 2.617 1.232 1.00 0.00 H new ATOM 0 HA ASN A 7 -8.248 1.215 2.493 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -10.473 0.355 2.750 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -10.745 0.337 1.018 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -8.686 -2.717 2.839 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -9.058 -1.214 3.690 1.00 0.00 H new ATOM 127 N MET A 8 -8.655 0.948 -0.751 1.00 0.00 N ATOM 128 CA MET A 8 -7.993 0.566 -1.972 1.00 0.00 C ATOM 129 C MET A 8 -7.064 1.660 -2.501 1.00 0.00 C ATOM 130 O MET A 8 -5.858 1.474 -2.572 1.00 0.00 O ATOM 131 CB MET A 8 -9.016 0.145 -3.038 1.00 0.00 C ATOM 132 CG MET A 8 -8.434 -0.432 -4.343 1.00 0.00 C ATOM 133 SD MET A 8 -7.971 -2.207 -4.287 1.00 0.00 S ATOM 134 CE MET A 8 -6.646 -2.289 -3.073 1.00 0.00 C ATOM 0 H MET A 8 -9.630 1.224 -0.865 1.00 0.00 H new ATOM 0 HA MET A 8 -7.363 -0.293 -1.739 1.00 0.00 H new ATOM 0 HB2 MET A 8 -9.682 -0.599 -2.600 1.00 0.00 H new ATOM 0 HB3 MET A 8 -9.628 1.012 -3.288 1.00 0.00 H new ATOM 0 HG2 MET A 8 -9.164 -0.290 -5.140 1.00 0.00 H new ATOM 0 HG3 MET A 8 -7.551 0.147 -4.613 1.00 0.00 H new ATOM 0 HE1 MET A 8 -5.990 -3.128 -3.307 1.00 0.00 H new ATOM 0 HE2 MET A 8 -6.073 -1.362 -3.097 1.00 0.00 H new ATOM 0 HE3 MET A 8 -7.071 -2.427 -2.079 1.00 0.00 H new ATOM 144 N GLY A 9 -7.640 2.809 -2.809 1.00 0.00 N ATOM 145 CA GLY A 9 -6.915 3.883 -3.453 1.00 0.00 C ATOM 146 C GLY A 9 -5.856 4.508 -2.589 1.00 0.00 C ATOM 147 O GLY A 9 -4.734 4.757 -3.056 1.00 0.00 O ATOM 0 H GLY A 9 -8.620 3.020 -2.619 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -6.450 3.500 -4.361 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -7.623 4.654 -3.758 1.00 0.00 H new ATOM 151 N HIS A 10 -6.189 4.743 -1.333 1.00 0.00 N ATOM 152 CA HIS A 10 -5.257 5.382 -0.426 1.00 0.00 C ATOM 153 C HIS A 10 -4.075 4.449 -0.158 1.00 0.00 C ATOM 154 O HIS A 10 -2.916 4.858 -0.258 1.00 0.00 O ATOM 155 CB HIS A 10 -5.978 5.804 0.852 1.00 0.00 C ATOM 156 CG HIS A 10 -5.258 6.803 1.679 1.00 0.00 C ATOM 157 ND1 HIS A 10 -4.806 7.998 1.185 1.00 0.00 N ATOM 158 CD2 HIS A 10 -4.917 6.783 2.986 1.00 0.00 C ATOM 159 CE1 HIS A 10 -4.213 8.655 2.157 1.00 0.00 C ATOM 160 NE2 HIS A 10 -4.247 7.969 3.290 1.00 0.00 N ATOM 0 H HIS A 10 -7.091 4.503 -0.921 1.00 0.00 H new ATOM 0 HA HIS A 10 -4.856 6.289 -0.878 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -6.952 6.212 0.583 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -6.160 4.917 1.458 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -5.128 5.983 3.680 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -3.757 9.628 2.046 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -3.864 8.249 4.193 1.00 0.00 H new ATOM 168 N TYR A 11 -4.359 3.168 0.087 1.00 0.00 N ATOM 169 CA TYR A 11 -3.297 2.198 0.317 1.00 0.00 C ATOM 170 C TYR A 11 -2.499 1.903 -0.921 1.00 0.00 C ATOM 171 O TYR A 11 -1.321 1.600 -0.823 1.00 0.00 O ATOM 172 CB TYR A 11 -3.780 0.927 0.991 1.00 0.00 C ATOM 173 CG TYR A 11 -3.969 1.095 2.466 1.00 0.00 C ATOM 174 CD1 TYR A 11 -5.190 1.447 3.007 1.00 0.00 C ATOM 175 CD2 TYR A 11 -2.897 0.922 3.316 1.00 0.00 C ATOM 176 CE1 TYR A 11 -5.334 1.627 4.369 1.00 0.00 C ATOM 177 CE2 TYR A 11 -3.024 1.089 4.662 1.00 0.00 C ATOM 178 CZ TYR A 11 -4.240 1.444 5.191 1.00 0.00 C ATOM 179 OH TYR A 11 -4.360 1.621 6.539 1.00 0.00 O ATOM 0 H TYR A 11 -5.304 2.786 0.130 1.00 0.00 H new ATOM 0 HA TYR A 11 -2.620 2.680 1.022 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -4.723 0.617 0.540 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -3.061 0.128 0.809 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -6.042 1.583 2.358 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -1.936 0.648 2.906 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -6.290 1.907 4.786 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -2.172 0.943 5.310 1.00 0.00 H new ATOM 0 HH TYR A 11 -3.496 1.451 6.969 1.00 0.00 H new ATOM 189 N ALA A 12 -3.124 2.011 -2.086 1.00 0.00 N ATOM 190 CA ALA A 12 -2.421 1.824 -3.349 1.00 0.00 C ATOM 191 C ALA A 12 -1.281 2.833 -3.466 1.00 0.00 C ATOM 192 O ALA A 12 -0.193 2.512 -3.940 1.00 0.00 O ATOM 193 CB ALA A 12 -3.374 1.986 -4.520 1.00 0.00 C ATOM 0 H ALA A 12 -4.116 2.227 -2.183 1.00 0.00 H new ATOM 0 HA ALA A 12 -2.011 0.814 -3.370 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -2.831 1.843 -5.454 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -4.170 1.245 -4.446 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -3.806 2.986 -4.502 1.00 0.00 H new ATOM 199 N GLY A 13 -1.537 4.034 -3.005 1.00 0.00 N ATOM 200 CA GLY A 13 -0.528 5.054 -3.000 1.00 0.00 C ATOM 201 C GLY A 13 0.519 4.793 -1.946 1.00 0.00 C ATOM 202 O GLY A 13 1.721 4.800 -2.227 1.00 0.00 O ATOM 0 H GLY A 13 -2.439 4.325 -2.629 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -0.054 5.103 -3.980 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -0.991 6.024 -2.821 1.00 0.00 H new ATOM 206 N LYS A 14 0.048 4.500 -0.752 1.00 0.00 N ATOM 207 CA LYS A 14 0.888 4.307 0.421 1.00 0.00 C ATOM 208 C LYS A 14 1.795 3.106 0.332 1.00 0.00 C ATOM 209 O LYS A 14 2.938 3.151 0.770 1.00 0.00 O ATOM 210 CB LYS A 14 0.032 4.252 1.641 1.00 0.00 C ATOM 211 CG LYS A 14 -0.659 5.564 1.843 1.00 0.00 C ATOM 212 CD LYS A 14 -1.847 5.450 2.712 1.00 0.00 C ATOM 213 CE LYS A 14 -1.576 5.764 4.171 1.00 0.00 C ATOM 214 NZ LYS A 14 -0.641 4.836 4.818 1.00 0.00 N ATOM 0 H LYS A 14 -0.948 4.386 -0.562 1.00 0.00 H new ATOM 0 HA LYS A 14 1.560 5.164 0.478 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.705 3.455 1.542 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.642 4.015 2.513 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.041 6.276 2.281 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.958 5.966 0.875 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -2.620 6.124 2.343 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.244 4.438 2.636 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.178 6.776 4.246 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.520 5.751 4.716 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -0.623 5.019 5.842 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -0.949 3.857 4.647 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 0.312 4.973 4.425 1.00 0.00 H new ATOM 228 N ALA A 15 1.312 2.042 -0.248 1.00 0.00 N ATOM 229 CA ALA A 15 2.118 0.857 -0.409 1.00 0.00 C ATOM 230 C ALA A 15 3.169 1.073 -1.477 1.00 0.00 C ATOM 231 O ALA A 15 4.232 0.501 -1.422 1.00 0.00 O ATOM 232 CB ALA A 15 1.264 -0.354 -0.721 1.00 0.00 C ATOM 0 H ALA A 15 0.364 1.968 -0.618 1.00 0.00 H new ATOM 0 HA ALA A 15 2.625 0.662 0.536 1.00 0.00 H new ATOM 0 HB1 ALA A 15 1.903 -1.230 -0.836 1.00 0.00 H new ATOM 0 HB2 ALA A 15 0.560 -0.523 0.094 1.00 0.00 H new ATOM 0 HB3 ALA A 15 0.713 -0.182 -1.646 1.00 0.00 H new ATOM 238 N THR A 16 2.872 1.920 -2.433 1.00 0.00 N ATOM 239 CA THR A 16 3.814 2.224 -3.469 1.00 0.00 C ATOM 240 C THR A 16 4.912 3.160 -2.949 1.00 0.00 C ATOM 241 O THR A 16 6.083 2.991 -3.265 1.00 0.00 O ATOM 242 CB THR A 16 3.128 2.813 -4.717 1.00 0.00 C ATOM 243 OG1 THR A 16 2.084 1.925 -5.133 1.00 0.00 O ATOM 244 CG2 THR A 16 4.128 2.941 -5.853 1.00 0.00 C ATOM 0 H THR A 16 1.981 2.410 -2.510 1.00 0.00 H new ATOM 0 HA THR A 16 4.279 1.286 -3.772 1.00 0.00 H new ATOM 0 HB THR A 16 2.727 3.796 -4.472 1.00 0.00 H new ATOM 0 HG1 THR A 16 1.215 2.304 -4.887 1.00 0.00 H new ATOM 0 HG21 THR A 16 3.632 3.358 -6.729 1.00 0.00 H new ATOM 0 HG22 THR A 16 4.942 3.599 -5.549 1.00 0.00 H new ATOM 0 HG23 THR A 16 4.529 1.957 -6.097 1.00 0.00 H new ATOM 252 N ILE A 17 4.542 4.141 -2.154 1.00 0.00 N ATOM 253 CA ILE A 17 5.543 5.029 -1.617 1.00 0.00 C ATOM 254 C ILE A 17 6.314 4.378 -0.452 1.00 0.00 C ATOM 255 O ILE A 17 7.518 4.282 -0.505 1.00 0.00 O ATOM 256 CB ILE A 17 4.976 6.452 -1.233 1.00 0.00 C ATOM 257 CG1 ILE A 17 6.069 7.369 -0.670 1.00 0.00 C ATOM 258 CG2 ILE A 17 3.797 6.376 -0.279 1.00 0.00 C ATOM 259 CD1 ILE A 17 7.169 7.703 -1.660 1.00 0.00 C ATOM 0 H ILE A 17 3.582 4.339 -1.873 1.00 0.00 H new ATOM 0 HA ILE A 17 6.255 5.206 -2.423 1.00 0.00 H new ATOM 0 HB ILE A 17 4.611 6.889 -2.163 1.00 0.00 H new ATOM 0 HG12 ILE A 17 5.609 8.296 -0.328 1.00 0.00 H new ATOM 0 HG13 ILE A 17 6.514 6.892 0.203 1.00 0.00 H new ATOM 0 HG21 ILE A 17 3.449 7.383 -0.050 1.00 0.00 H new ATOM 0 HG22 ILE A 17 2.990 5.810 -0.743 1.00 0.00 H new ATOM 0 HG23 ILE A 17 4.105 5.881 0.642 1.00 0.00 H new ATOM 0 HD11 ILE A 17 7.901 8.355 -1.184 1.00 0.00 H new ATOM 0 HD12 ILE A 17 7.658 6.784 -1.985 1.00 0.00 H new ATOM 0 HD13 ILE A 17 6.739 8.210 -2.524 1.00 0.00 H new ATOM 271 N PHE A 18 5.604 3.924 0.566 1.00 0.00 N ATOM 272 CA PHE A 18 6.220 3.337 1.751 1.00 0.00 C ATOM 273 C PHE A 18 6.672 1.897 1.550 1.00 0.00 C ATOM 274 O PHE A 18 7.862 1.578 1.677 1.00 0.00 O ATOM 275 CB PHE A 18 5.301 3.443 2.958 1.00 0.00 C ATOM 276 CG PHE A 18 4.924 4.853 3.291 1.00 0.00 C ATOM 277 CD1 PHE A 18 3.596 5.249 3.341 1.00 0.00 C ATOM 278 CD2 PHE A 18 5.905 5.783 3.544 1.00 0.00 C ATOM 279 CE1 PHE A 18 3.267 6.550 3.645 1.00 0.00 C ATOM 280 CE2 PHE A 18 5.583 7.084 3.845 1.00 0.00 C ATOM 281 CZ PHE A 18 4.262 7.471 3.899 1.00 0.00 C ATOM 0 H PHE A 18 4.585 3.950 0.598 1.00 0.00 H new ATOM 0 HA PHE A 18 7.121 3.922 1.937 1.00 0.00 H new ATOM 0 HB2 PHE A 18 4.395 2.867 2.769 1.00 0.00 H new ATOM 0 HB3 PHE A 18 5.791 2.992 3.821 1.00 0.00 H new ATOM 0 HD1 PHE A 18 2.814 4.531 3.140 1.00 0.00 H new ATOM 0 HD2 PHE A 18 6.943 5.486 3.506 1.00 0.00 H new ATOM 0 HE1 PHE A 18 2.230 6.850 3.685 1.00 0.00 H new ATOM 0 HE2 PHE A 18 6.365 7.803 4.039 1.00 0.00 H new ATOM 0 HZ PHE A 18 4.006 8.492 4.139 1.00 0.00 H new ATOM 291 N GLY A 19 5.709 1.035 1.250 1.00 0.00 N ATOM 292 CA GLY A 19 5.961 -0.391 1.101 1.00 0.00 C ATOM 293 C GLY A 19 7.012 -0.682 0.066 1.00 0.00 C ATOM 294 O GLY A 19 8.000 -1.370 0.342 1.00 0.00 O ATOM 0 H GLY A 19 4.736 1.304 1.104 1.00 0.00 H new ATOM 0 HA2 GLY A 19 6.275 -0.804 2.060 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.034 -0.894 0.825 1.00 0.00 H new ATOM 298 N LEU A 20 6.824 -0.137 -1.108 1.00 0.00 N ATOM 299 CA LEU A 20 7.789 -0.288 -2.161 1.00 0.00 C ATOM 300 C LEU A 20 9.133 0.301 -1.836 1.00 0.00 C ATOM 301 O LEU A 20 10.125 -0.213 -2.285 1.00 0.00 O ATOM 302 CB LEU A 20 7.311 0.208 -3.495 1.00 0.00 C ATOM 303 CG LEU A 20 6.815 -0.866 -4.439 1.00 0.00 C ATOM 304 CD1 LEU A 20 5.468 -1.430 -4.018 1.00 0.00 C ATOM 305 CD2 LEU A 20 6.782 -0.359 -5.853 1.00 0.00 C ATOM 0 H LEU A 20 6.006 0.418 -1.358 1.00 0.00 H new ATOM 0 HA LEU A 20 7.914 -1.368 -2.240 1.00 0.00 H new ATOM 0 HB2 LEU A 20 6.507 0.926 -3.332 1.00 0.00 H new ATOM 0 HB3 LEU A 20 8.126 0.747 -3.978 1.00 0.00 H new ATOM 0 HG LEU A 20 7.524 -1.692 -4.390 1.00 0.00 H new ATOM 0 HD11 LEU A 20 5.157 -2.196 -4.728 1.00 0.00 H new ATOM 0 HD12 LEU A 20 5.552 -1.869 -3.024 1.00 0.00 H new ATOM 0 HD13 LEU A 20 4.728 -0.630 -4.000 1.00 0.00 H new ATOM 0 HD21 LEU A 20 6.422 -1.148 -6.514 1.00 0.00 H new ATOM 0 HD22 LEU A 20 6.114 0.500 -5.916 1.00 0.00 H new ATOM 0 HD23 LEU A 20 7.786 -0.061 -6.156 1.00 0.00 H new ATOM 317 N ALA A 21 9.179 1.365 -1.053 1.00 0.00 N ATOM 318 CA ALA A 21 10.458 1.945 -0.649 1.00 0.00 C ATOM 319 C ALA A 21 11.254 0.946 0.178 1.00 0.00 C ATOM 320 O ALA A 21 12.462 0.902 0.109 1.00 0.00 O ATOM 321 CB ALA A 21 10.269 3.236 0.116 1.00 0.00 C ATOM 0 H ALA A 21 8.357 1.844 -0.685 1.00 0.00 H new ATOM 0 HA ALA A 21 11.017 2.179 -1.555 1.00 0.00 H new ATOM 0 HB1 ALA A 21 11.242 3.637 0.399 1.00 0.00 H new ATOM 0 HB2 ALA A 21 9.748 3.958 -0.512 1.00 0.00 H new ATOM 0 HB3 ALA A 21 9.680 3.044 1.013 1.00 0.00 H new ATOM 327 N ALA A 22 10.566 0.116 0.910 1.00 0.00 N ATOM 328 CA ALA A 22 11.213 -0.913 1.705 1.00 0.00 C ATOM 329 C ALA A 22 11.753 -2.019 0.823 1.00 0.00 C ATOM 330 O ALA A 22 12.737 -2.645 1.142 1.00 0.00 O ATOM 331 CB ALA A 22 10.277 -1.464 2.754 1.00 0.00 C ATOM 0 H ALA A 22 9.548 0.125 0.979 1.00 0.00 H new ATOM 0 HA ALA A 22 12.055 -0.453 2.222 1.00 0.00 H new ATOM 0 HB1 ALA A 22 10.790 -2.232 3.332 1.00 0.00 H new ATOM 0 HB2 ALA A 22 9.961 -0.660 3.418 1.00 0.00 H new ATOM 0 HB3 ALA A 22 9.403 -1.899 2.269 1.00 0.00 H new ATOM 337 N TRP A 23 11.104 -2.273 -0.267 1.00 0.00 N ATOM 338 CA TRP A 23 11.572 -3.321 -1.120 1.00 0.00 C ATOM 339 C TRP A 23 12.565 -2.806 -2.146 1.00 0.00 C ATOM 340 O TRP A 23 13.505 -3.464 -2.465 1.00 0.00 O ATOM 341 CB TRP A 23 10.415 -4.050 -1.779 1.00 0.00 C ATOM 342 CG TRP A 23 10.620 -5.534 -1.758 1.00 0.00 C ATOM 343 CD1 TRP A 23 10.598 -6.392 -2.815 1.00 0.00 C ATOM 344 CD2 TRP A 23 10.927 -6.325 -0.602 1.00 0.00 C ATOM 345 NE1 TRP A 23 10.843 -7.666 -2.383 1.00 0.00 N ATOM 346 CE2 TRP A 23 11.057 -7.650 -1.029 1.00 0.00 C ATOM 347 CE3 TRP A 23 11.097 -6.028 0.757 1.00 0.00 C ATOM 348 CZ2 TRP A 23 11.354 -8.687 -0.151 1.00 0.00 C ATOM 349 CZ3 TRP A 23 11.394 -7.049 1.625 1.00 0.00 C ATOM 350 CH2 TRP A 23 11.522 -8.367 1.171 1.00 0.00 C ATOM 0 H TRP A 23 10.267 -1.783 -0.584 1.00 0.00 H new ATOM 0 HA TRP A 23 12.101 -4.041 -0.496 1.00 0.00 H new ATOM 0 HB2 TRP A 23 9.487 -3.802 -1.264 1.00 0.00 H new ATOM 0 HB3 TRP A 23 10.309 -3.711 -2.809 1.00 0.00 H new ATOM 0 HD1 TRP A 23 10.415 -6.109 -3.841 1.00 0.00 H new ATOM 0 HE1 TRP A 23 10.863 -8.497 -2.975 1.00 0.00 H new ATOM 0 HE3 TRP A 23 10.996 -5.014 1.115 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 11.449 -9.705 -0.498 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 11.531 -6.832 2.674 1.00 0.00 H new ATOM 0 HH2 TRP A 23 11.758 -9.149 1.878 1.00 0.00 H new ATOM 361 N ALA A 24 12.308 -1.653 -2.690 1.00 0.00 N ATOM 362 CA ALA A 24 13.206 -1.057 -3.655 1.00 0.00 C ATOM 363 C ALA A 24 14.458 -0.434 -3.010 1.00 0.00 C ATOM 364 O ALA A 24 15.571 -0.693 -3.430 1.00 0.00 O ATOM 365 CB ALA A 24 12.471 -0.044 -4.506 1.00 0.00 C ATOM 0 H ALA A 24 11.478 -1.097 -2.484 1.00 0.00 H new ATOM 0 HA ALA A 24 13.564 -1.864 -4.294 1.00 0.00 H new ATOM 0 HB1 ALA A 24 13.161 0.395 -5.227 1.00 0.00 H new ATOM 0 HB2 ALA A 24 11.657 -0.537 -5.037 1.00 0.00 H new ATOM 0 HB3 ALA A 24 12.065 0.741 -3.868 1.00 0.00 H new