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 Set 1.1: A 7 ASN : amide:sc= -0.0974 K(o=-2.1,f=-5.2!) USER MOD Set 1.2: A 8 MET CE :methyl 152:sc= -1.97! (180deg=-3.55!) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 HIS : no HD1:sc= -2.79! C(o=-2.8!,f=-3.7!) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0755) USER MOD Single : A 16 THR OG1 : rot 79:sc= 1.31 USER MOD ----------------------------------------------------------------- ATOM 63 N LEU A 4 -12.336 1.865 1.448 1.00 0.00 N ATOM 64 CA LEU A 4 -12.830 0.505 1.618 1.00 0.00 C ATOM 65 C LEU A 4 -11.698 -0.318 2.183 1.00 0.00 C ATOM 66 O LEU A 4 -10.536 0.093 2.093 1.00 0.00 O ATOM 67 CB LEU A 4 -13.242 -0.078 0.250 1.00 0.00 C ATOM 68 CG LEU A 4 -14.039 -1.385 0.257 1.00 0.00 C ATOM 69 CD1 LEU A 4 -15.431 -1.155 0.818 1.00 0.00 C ATOM 70 CD2 LEU A 4 -14.120 -1.980 -1.139 1.00 0.00 C ATOM 0 HA LEU A 4 -13.696 0.494 2.280 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -13.832 0.674 -0.274 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -12.337 -0.238 -0.335 1.00 0.00 H new ATOM 0 HG LEU A 4 -13.518 -2.096 0.898 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -15.984 -2.094 0.816 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -15.355 -0.781 1.839 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -15.955 -0.424 0.202 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -14.691 -2.908 -1.107 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -14.612 -1.274 -1.807 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -13.114 -2.186 -1.506 1.00 0.00 H new ATOM 82 N ALA A 5 -12.016 -1.477 2.722 1.00 0.00 N ATOM 83 CA ALA A 5 -11.021 -2.387 3.275 1.00 0.00 C ATOM 84 C ALA A 5 -10.000 -2.804 2.207 1.00 0.00 C ATOM 85 O ALA A 5 -8.829 -3.034 2.485 1.00 0.00 O ATOM 86 CB ALA A 5 -11.713 -3.603 3.868 1.00 0.00 C ATOM 0 H ALA A 5 -12.974 -1.820 2.791 1.00 0.00 H new ATOM 0 HA ALA A 5 -10.475 -1.871 4.065 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -10.966 -4.281 4.281 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -12.392 -3.285 4.660 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -12.278 -4.116 3.090 1.00 0.00 H new ATOM 92 N TYR A 6 -10.459 -2.854 0.980 1.00 0.00 N ATOM 93 CA TYR A 6 -9.607 -3.198 -0.144 1.00 0.00 C ATOM 94 C TYR A 6 -8.854 -1.982 -0.646 1.00 0.00 C ATOM 95 O TYR A 6 -7.821 -2.100 -1.283 1.00 0.00 O ATOM 96 CB TYR A 6 -10.411 -3.828 -1.266 1.00 0.00 C ATOM 97 CG TYR A 6 -10.992 -5.161 -0.903 1.00 0.00 C ATOM 98 CD1 TYR A 6 -10.248 -6.314 -1.063 1.00 0.00 C ATOM 99 CD2 TYR A 6 -12.277 -5.274 -0.390 1.00 0.00 C ATOM 100 CE1 TYR A 6 -10.755 -7.539 -0.731 1.00 0.00 C ATOM 101 CE2 TYR A 6 -12.798 -6.504 -0.052 1.00 0.00 C ATOM 102 CZ TYR A 6 -12.030 -7.632 -0.224 1.00 0.00 C ATOM 103 OH TYR A 6 -12.535 -8.854 0.114 1.00 0.00 O ATOM 0 H TYR A 6 -11.428 -2.659 0.728 1.00 0.00 H new ATOM 0 HA TYR A 6 -8.879 -3.931 0.204 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -11.218 -3.152 -1.549 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -9.771 -3.944 -2.141 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -9.245 -6.246 -1.458 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -12.876 -4.386 -0.254 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -10.158 -8.429 -0.866 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -13.800 -6.582 0.344 1.00 0.00 H new ATOM 0 HH TYR A 6 -13.447 -8.748 0.458 1.00 0.00 H new ATOM 113 N ASN A 7 -9.387 -0.830 -0.376 1.00 0.00 N ATOM 114 CA ASN A 7 -8.734 0.397 -0.750 1.00 0.00 C ATOM 115 C ASN A 7 -7.587 0.696 0.193 1.00 0.00 C ATOM 116 O ASN A 7 -6.455 0.773 -0.207 1.00 0.00 O ATOM 117 CB ASN A 7 -9.720 1.573 -0.815 1.00 0.00 C ATOM 118 CG ASN A 7 -9.027 2.915 -1.017 1.00 0.00 C ATOM 119 OD1 ASN A 7 -8.719 3.607 -0.056 1.00 0.00 O ATOM 120 ND2 ASN A 7 -8.774 3.279 -2.244 1.00 0.00 N ATOM 0 H ASN A 7 -10.278 -0.709 0.105 1.00 0.00 H new ATOM 0 HA ASN A 7 -8.330 0.265 -1.754 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -10.424 1.406 -1.631 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -10.302 1.605 0.106 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -8.305 4.166 -2.426 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -9.045 2.676 -3.021 1.00 0.00 H new ATOM 127 N MET A 8 -7.903 0.859 1.445 1.00 0.00 N ATOM 128 CA MET A 8 -6.903 1.185 2.436 1.00 0.00 C ATOM 129 C MET A 8 -6.058 -0.009 2.872 1.00 0.00 C ATOM 130 O MET A 8 -4.849 -0.025 2.666 1.00 0.00 O ATOM 131 CB MET A 8 -7.501 1.921 3.634 1.00 0.00 C ATOM 132 CG MET A 8 -8.073 3.320 3.339 1.00 0.00 C ATOM 133 SD MET A 8 -6.843 4.674 3.266 1.00 0.00 S ATOM 134 CE MET A 8 -5.795 4.243 1.872 1.00 0.00 C ATOM 0 H MET A 8 -8.851 0.772 1.812 1.00 0.00 H new ATOM 0 HA MET A 8 -6.215 1.868 1.938 1.00 0.00 H new ATOM 0 HB2 MET A 8 -8.295 1.305 4.056 1.00 0.00 H new ATOM 0 HB3 MET A 8 -6.731 2.017 4.400 1.00 0.00 H new ATOM 0 HG2 MET A 8 -8.604 3.283 2.388 1.00 0.00 H new ATOM 0 HG3 MET A 8 -8.809 3.562 4.106 1.00 0.00 H new ATOM 0 HE1 MET A 8 -5.378 5.151 1.436 1.00 0.00 H new ATOM 0 HE2 MET A 8 -4.984 3.599 2.212 1.00 0.00 H new ATOM 0 HE3 MET A 8 -6.386 3.718 1.121 1.00 0.00 H new ATOM 144 N GLY A 9 -6.707 -1.012 3.447 1.00 0.00 N ATOM 145 CA GLY A 9 -6.001 -2.164 4.000 1.00 0.00 C ATOM 146 C GLY A 9 -5.251 -2.974 2.980 1.00 0.00 C ATOM 147 O GLY A 9 -4.096 -3.353 3.209 1.00 0.00 O ATOM 0 H GLY A 9 -7.722 -1.053 3.544 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -5.300 -1.816 4.759 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.721 -2.810 4.503 1.00 0.00 H new ATOM 151 N HIS A 10 -5.879 -3.237 1.855 1.00 0.00 N ATOM 152 CA HIS A 10 -5.243 -4.043 0.831 1.00 0.00 C ATOM 153 C HIS A 10 -4.064 -3.280 0.207 1.00 0.00 C ATOM 154 O HIS A 10 -2.991 -3.854 -0.012 1.00 0.00 O ATOM 155 CB HIS A 10 -6.266 -4.507 -0.212 1.00 0.00 C ATOM 156 CG HIS A 10 -5.785 -5.602 -1.088 1.00 0.00 C ATOM 157 ND1 HIS A 10 -5.149 -6.717 -0.613 1.00 0.00 N ATOM 158 CD2 HIS A 10 -5.850 -5.745 -2.422 1.00 0.00 C ATOM 159 CE1 HIS A 10 -4.846 -7.492 -1.635 1.00 0.00 C ATOM 160 NE2 HIS A 10 -5.252 -6.954 -2.774 1.00 0.00 N ATOM 0 H HIS A 10 -6.818 -2.910 1.626 1.00 0.00 H new ATOM 0 HA HIS A 10 -4.836 -4.945 1.288 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -7.168 -4.838 0.302 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -6.547 -3.656 -0.833 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -6.293 -5.039 -3.109 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -4.335 -8.440 -1.554 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -5.149 -7.342 -3.712 1.00 0.00 H new ATOM 168 N TYR A 11 -4.237 -1.977 -0.017 1.00 0.00 N ATOM 169 CA TYR A 11 -3.142 -1.144 -0.523 1.00 0.00 C ATOM 170 C TYR A 11 -2.035 -0.995 0.473 1.00 0.00 C ATOM 171 O TYR A 11 -0.880 -0.911 0.082 1.00 0.00 O ATOM 172 CB TYR A 11 -3.600 0.218 -0.978 1.00 0.00 C ATOM 173 CG TYR A 11 -3.993 0.269 -2.419 1.00 0.00 C ATOM 174 CD1 TYR A 11 -5.248 -0.133 -2.853 1.00 0.00 C ATOM 175 CD2 TYR A 11 -3.092 0.729 -3.349 1.00 0.00 C ATOM 176 CE1 TYR A 11 -5.586 -0.072 -4.182 1.00 0.00 C ATOM 177 CE2 TYR A 11 -3.413 0.795 -4.672 1.00 0.00 C ATOM 178 CZ TYR A 11 -4.666 0.391 -5.095 1.00 0.00 C ATOM 179 OH TYR A 11 -4.996 0.466 -6.427 1.00 0.00 O ATOM 0 H TYR A 11 -5.113 -1.479 0.141 1.00 0.00 H new ATOM 0 HA TYR A 11 -2.760 -1.678 -1.393 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -4.448 0.529 -0.368 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -2.800 0.938 -0.803 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -5.968 -0.499 -2.136 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -2.111 1.044 -3.025 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -6.567 -0.385 -4.509 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -2.691 1.161 -5.387 1.00 0.00 H new ATOM 0 HH TYR A 11 -4.233 0.815 -6.934 1.00 0.00 H new ATOM 189 N ALA A 12 -2.374 -0.972 1.753 1.00 0.00 N ATOM 190 CA ALA A 12 -1.377 -0.890 2.808 1.00 0.00 C ATOM 191 C ALA A 12 -0.414 -2.060 2.700 1.00 0.00 C ATOM 192 O ALA A 12 0.784 -1.903 2.909 1.00 0.00 O ATOM 193 CB ALA A 12 -2.042 -0.871 4.175 1.00 0.00 C ATOM 0 H ALA A 12 -3.337 -1.009 2.087 1.00 0.00 H new ATOM 0 HA ALA A 12 -0.819 0.039 2.691 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -1.278 -0.809 4.950 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -2.702 -0.007 4.246 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -2.623 -1.783 4.310 1.00 0.00 H new ATOM 199 N GLY A 13 -0.944 -3.217 2.336 1.00 0.00 N ATOM 200 CA GLY A 13 -0.123 -4.386 2.124 1.00 0.00 C ATOM 201 C GLY A 13 0.829 -4.181 0.960 1.00 0.00 C ATOM 202 O GLY A 13 2.031 -4.394 1.094 1.00 0.00 O ATOM 0 H GLY A 13 -1.941 -3.366 2.182 1.00 0.00 H new ATOM 0 HA2 GLY A 13 0.445 -4.604 3.028 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -0.758 -5.250 1.930 1.00 0.00 H new ATOM 206 N LYS A 14 0.290 -3.695 -0.157 1.00 0.00 N ATOM 207 CA LYS A 14 1.079 -3.454 -1.375 1.00 0.00 C ATOM 208 C LYS A 14 2.129 -2.396 -1.150 1.00 0.00 C ATOM 209 O LYS A 14 3.287 -2.578 -1.494 1.00 0.00 O ATOM 210 CB LYS A 14 0.212 -3.043 -2.583 1.00 0.00 C ATOM 211 CG LYS A 14 -0.496 -4.164 -3.345 1.00 0.00 C ATOM 212 CD LYS A 14 -1.523 -4.903 -2.527 1.00 0.00 C ATOM 213 CE LYS A 14 -2.324 -5.839 -3.400 1.00 0.00 C ATOM 214 NZ LYS A 14 -1.501 -6.883 -4.032 1.00 0.00 N ATOM 0 H LYS A 14 -0.698 -3.457 -0.249 1.00 0.00 H new ATOM 0 HA LYS A 14 1.555 -4.407 -1.605 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.545 -2.341 -2.233 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.846 -2.503 -3.287 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.982 -3.742 -4.225 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.249 -4.874 -3.702 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.029 -5.468 -1.737 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.190 -4.191 -2.041 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.101 -6.311 -2.799 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.827 -5.262 -4.176 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.118 -7.563 -4.521 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -0.854 -6.446 -4.719 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.949 -7.379 -3.303 1.00 0.00 H new ATOM 228 N ALA A 15 1.724 -1.313 -0.543 1.00 0.00 N ATOM 229 CA ALA A 15 2.597 -0.197 -0.308 1.00 0.00 C ATOM 230 C ALA A 15 3.699 -0.547 0.671 1.00 0.00 C ATOM 231 O ALA A 15 4.794 -0.049 0.561 1.00 0.00 O ATOM 232 CB ALA A 15 1.821 1.015 0.156 1.00 0.00 C ATOM 0 H ALA A 15 0.774 -1.180 -0.196 1.00 0.00 H new ATOM 0 HA ALA A 15 3.071 0.051 -1.258 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.508 1.844 0.326 1.00 0.00 H new ATOM 0 HB2 ALA A 15 1.095 1.296 -0.607 1.00 0.00 H new ATOM 0 HB3 ALA A 15 1.300 0.780 1.084 1.00 0.00 H new ATOM 238 N THR A 16 3.415 -1.410 1.616 1.00 0.00 N ATOM 239 CA THR A 16 4.438 -1.803 2.554 1.00 0.00 C ATOM 240 C THR A 16 5.429 -2.788 1.908 1.00 0.00 C ATOM 241 O THR A 16 6.619 -2.770 2.204 1.00 0.00 O ATOM 242 CB THR A 16 3.856 -2.370 3.868 1.00 0.00 C ATOM 243 OG1 THR A 16 2.893 -1.440 4.388 1.00 0.00 O ATOM 244 CG2 THR A 16 4.956 -2.536 4.915 1.00 0.00 C ATOM 0 H THR A 16 2.504 -1.846 1.755 1.00 0.00 H new ATOM 0 HA THR A 16 4.983 -0.898 2.824 1.00 0.00 H new ATOM 0 HB THR A 16 3.401 -3.338 3.658 1.00 0.00 H new ATOM 0 HG1 THR A 16 2.051 -1.530 3.894 1.00 0.00 H new ATOM 0 HG21 THR A 16 4.527 -2.936 5.833 1.00 0.00 H new ATOM 0 HG22 THR A 16 5.715 -3.223 4.540 1.00 0.00 H new ATOM 0 HG23 THR A 16 5.412 -1.568 5.120 1.00 0.00 H new ATOM 252 N ILE A 17 4.948 -3.667 1.044 1.00 0.00 N ATOM 253 CA ILE A 17 5.867 -4.565 0.393 1.00 0.00 C ATOM 254 C ILE A 17 6.624 -3.867 -0.765 1.00 0.00 C ATOM 255 O ILE A 17 7.838 -3.856 -0.789 1.00 0.00 O ATOM 256 CB ILE A 17 5.216 -5.937 -0.041 1.00 0.00 C ATOM 257 CG1 ILE A 17 6.256 -6.899 -0.641 1.00 0.00 C ATOM 258 CG2 ILE A 17 4.041 -5.761 -0.992 1.00 0.00 C ATOM 259 CD1 ILE A 17 7.349 -7.302 0.330 1.00 0.00 C ATOM 0 H ILE A 17 3.966 -3.772 0.789 1.00 0.00 H new ATOM 0 HA ILE A 17 6.608 -4.836 1.145 1.00 0.00 H new ATOM 0 HB ILE A 17 4.825 -6.381 0.874 1.00 0.00 H new ATOM 0 HG12 ILE A 17 5.747 -7.796 -0.993 1.00 0.00 H new ATOM 0 HG13 ILE A 17 6.712 -6.429 -1.512 1.00 0.00 H new ATOM 0 HG21 ILE A 17 3.636 -6.738 -1.254 1.00 0.00 H new ATOM 0 HG22 ILE A 17 3.267 -5.165 -0.508 1.00 0.00 H new ATOM 0 HG23 ILE A 17 4.377 -5.253 -1.896 1.00 0.00 H new ATOM 0 HD11 ILE A 17 8.044 -7.980 -0.165 1.00 0.00 H new ATOM 0 HD12 ILE A 17 7.885 -6.414 0.664 1.00 0.00 H new ATOM 0 HD13 ILE A 17 6.905 -7.802 1.191 1.00 0.00 H new ATOM 271 N PHE A 18 5.898 -3.289 -1.696 1.00 0.00 N ATOM 272 CA PHE A 18 6.490 -2.639 -2.856 1.00 0.00 C ATOM 273 C PHE A 18 7.026 -1.251 -2.549 1.00 0.00 C ATOM 274 O PHE A 18 8.216 -0.988 -2.701 1.00 0.00 O ATOM 275 CB PHE A 18 5.509 -2.579 -4.020 1.00 0.00 C ATOM 276 CG PHE A 18 4.934 -3.908 -4.388 1.00 0.00 C ATOM 277 CD1 PHE A 18 5.744 -5.022 -4.497 1.00 0.00 C ATOM 278 CD2 PHE A 18 3.583 -4.040 -4.641 1.00 0.00 C ATOM 279 CE1 PHE A 18 5.217 -6.243 -4.845 1.00 0.00 C ATOM 280 CE2 PHE A 18 3.048 -5.256 -4.988 1.00 0.00 C ATOM 281 CZ PHE A 18 3.868 -6.360 -5.093 1.00 0.00 C ATOM 0 H PHE A 18 4.879 -3.254 -1.675 1.00 0.00 H new ATOM 0 HA PHE A 18 7.341 -3.257 -3.143 1.00 0.00 H new ATOM 0 HB2 PHE A 18 4.696 -1.899 -3.764 1.00 0.00 H new ATOM 0 HB3 PHE A 18 6.015 -2.158 -4.889 1.00 0.00 H new ATOM 0 HD1 PHE A 18 6.803 -4.932 -4.307 1.00 0.00 H new ATOM 0 HD2 PHE A 18 2.939 -3.176 -4.565 1.00 0.00 H new ATOM 0 HE1 PHE A 18 5.859 -7.108 -4.924 1.00 0.00 H new ATOM 0 HE2 PHE A 18 1.989 -5.348 -5.178 1.00 0.00 H new ATOM 0 HZ PHE A 18 3.451 -7.317 -5.370 1.00 0.00 H new ATOM 291 N GLY A 19 6.126 -0.373 -2.118 1.00 0.00 N ATOM 292 CA GLY A 19 6.457 1.027 -1.871 1.00 0.00 C ATOM 293 C GLY A 19 7.560 1.190 -0.872 1.00 0.00 C ATOM 294 O GLY A 19 8.553 1.884 -1.126 1.00 0.00 O ATOM 0 H GLY A 19 5.152 -0.610 -1.931 1.00 0.00 H new ATOM 0 HA2 GLY A 19 6.749 1.498 -2.809 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.569 1.549 -1.515 1.00 0.00 H new ATOM 298 N LEU A 20 7.398 0.546 0.256 1.00 0.00 N ATOM 299 CA LEU A 20 8.366 0.621 1.314 1.00 0.00 C ATOM 300 C LEU A 20 9.710 0.040 0.889 1.00 0.00 C ATOM 301 O LEU A 20 10.726 0.491 1.354 1.00 0.00 O ATOM 302 CB LEU A 20 7.891 -0.076 2.561 1.00 0.00 C ATOM 303 CG LEU A 20 8.356 0.560 3.847 1.00 0.00 C ATOM 304 CD1 LEU A 20 7.504 1.770 4.142 1.00 0.00 C ATOM 305 CD2 LEU A 20 8.338 -0.418 4.992 1.00 0.00 C ATOM 0 H LEU A 20 6.592 -0.043 0.464 1.00 0.00 H new ATOM 0 HA LEU A 20 8.494 1.681 1.535 1.00 0.00 H new ATOM 0 HB2 LEU A 20 6.801 -0.101 2.556 1.00 0.00 H new ATOM 0 HB3 LEU A 20 8.234 -1.110 2.537 1.00 0.00 H new ATOM 0 HG LEU A 20 9.392 0.875 3.726 1.00 0.00 H new ATOM 0 HD11 LEU A 20 7.838 2.232 5.071 1.00 0.00 H new ATOM 0 HD12 LEU A 20 7.596 2.487 3.326 1.00 0.00 H new ATOM 0 HD13 LEU A 20 6.462 1.466 4.242 1.00 0.00 H new ATOM 0 HD21 LEU A 20 8.680 0.079 5.900 1.00 0.00 H new ATOM 0 HD22 LEU A 20 7.323 -0.786 5.140 1.00 0.00 H new ATOM 0 HD23 LEU A 20 8.998 -1.255 4.766 1.00 0.00 H new ATOM 317 N ALA A 21 9.710 -0.955 -0.009 1.00 0.00 N ATOM 318 CA ALA A 21 10.955 -1.553 -0.498 1.00 0.00 C ATOM 319 C ALA A 21 11.805 -0.504 -1.196 1.00 0.00 C ATOM 320 O ALA A 21 13.012 -0.492 -1.070 1.00 0.00 O ATOM 321 CB ALA A 21 10.667 -2.702 -1.449 1.00 0.00 C ATOM 0 H ALA A 21 8.864 -1.360 -0.409 1.00 0.00 H new ATOM 0 HA ALA A 21 11.503 -1.943 0.360 1.00 0.00 H new ATOM 0 HB1 ALA A 21 11.607 -3.129 -1.798 1.00 0.00 H new ATOM 0 HB2 ALA A 21 10.091 -3.468 -0.930 1.00 0.00 H new ATOM 0 HB3 ALA A 21 10.097 -2.334 -2.302 1.00 0.00 H new ATOM 327 N ALA A 22 11.153 0.413 -1.871 1.00 0.00 N ATOM 328 CA ALA A 22 11.838 1.471 -2.584 1.00 0.00 C ATOM 329 C ALA A 22 12.472 2.442 -1.614 1.00 0.00 C ATOM 330 O ALA A 22 13.487 3.045 -1.894 1.00 0.00 O ATOM 331 CB ALA A 22 10.889 2.189 -3.508 1.00 0.00 C ATOM 0 H ALA A 22 10.136 0.449 -1.943 1.00 0.00 H new ATOM 0 HA ALA A 22 12.628 1.022 -3.186 1.00 0.00 H new ATOM 0 HB1 ALA A 22 11.423 2.980 -4.035 1.00 0.00 H new ATOM 0 HB2 ALA A 22 10.481 1.483 -4.231 1.00 0.00 H new ATOM 0 HB3 ALA A 22 10.075 2.624 -2.928 1.00 0.00 H new ATOM 337 N TRP A 23 11.848 2.599 -0.494 1.00 0.00 N ATOM 338 CA TRP A 23 12.311 3.519 0.493 1.00 0.00 C ATOM 339 C TRP A 23 13.283 2.904 1.480 1.00 0.00 C ATOM 340 O TRP A 23 14.265 3.509 1.840 1.00 0.00 O ATOM 341 CB TRP A 23 11.134 4.162 1.181 1.00 0.00 C ATOM 342 CG TRP A 23 11.123 5.630 0.990 1.00 0.00 C ATOM 343 CD1 TRP A 23 11.042 6.573 1.951 1.00 0.00 C ATOM 344 CD2 TRP A 23 11.272 6.323 -0.253 1.00 0.00 C ATOM 345 NE1 TRP A 23 11.062 7.824 1.383 1.00 0.00 N ATOM 346 CE2 TRP A 23 11.222 7.694 0.027 1.00 0.00 C ATOM 347 CE3 TRP A 23 11.429 5.907 -1.581 1.00 0.00 C ATOM 348 CZ2 TRP A 23 11.332 8.657 -0.972 1.00 0.00 C ATOM 349 CZ3 TRP A 23 11.544 6.845 -2.561 1.00 0.00 C ATOM 350 CH2 TRP A 23 11.498 8.210 -2.260 1.00 0.00 C ATOM 0 H TRP A 23 11.001 2.092 -0.236 1.00 0.00 H new ATOM 0 HA TRP A 23 12.885 4.290 -0.021 1.00 0.00 H new ATOM 0 HB2 TRP A 23 10.209 3.737 0.792 1.00 0.00 H new ATOM 0 HB3 TRP A 23 11.166 3.934 2.246 1.00 0.00 H new ATOM 0 HD1 TRP A 23 10.972 6.374 3.010 1.00 0.00 H new ATOM 0 HE1 TRP A 23 10.972 8.706 1.888 1.00 0.00 H new ATOM 0 HE3 TRP A 23 11.458 4.855 -1.825 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 11.289 9.712 -0.744 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 11.673 6.530 -3.586 1.00 0.00 H new ATOM 0 HH2 TRP A 23 11.595 8.930 -3.059 1.00 0.00 H new ATOM 361 N ALA A 24 12.972 1.743 1.948 1.00 0.00 N ATOM 362 CA ALA A 24 13.812 1.062 2.895 1.00 0.00 C ATOM 363 C ALA A 24 15.047 0.437 2.224 1.00 0.00 C ATOM 364 O ALA A 24 16.178 0.690 2.607 1.00 0.00 O ATOM 365 CB ALA A 24 13.009 0.004 3.640 1.00 0.00 C ATOM 0 H ALA A 24 12.128 1.232 1.689 1.00 0.00 H new ATOM 0 HA ALA A 24 14.176 1.801 3.609 1.00 0.00 H new ATOM 0 HB1 ALA A 24 13.654 -0.506 4.355 1.00 0.00 H new ATOM 0 HB2 ALA A 24 12.184 0.480 4.171 1.00 0.00 H new ATOM 0 HB3 ALA A 24 12.613 -0.720 2.928 1.00 0.00 H new