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 Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 ASN : amide:sc=-0.000747 K(o=-0.00075,f=-0.93) USER MOD Single : A 8 MET CE :methyl 149:sc= -1.99! (180deg=-4.22!) USER MOD Single : A 10 HIS : no HD1:sc=-0.00134 X(o=-0.0013,f=-0.045) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 110:sc= 1.31 USER MOD ----------------------------------------------------------------- ATOM 63 N LEU A 4 -12.986 -1.480 -2.570 1.00 0.00 N ATOM 64 CA LEU A 4 -13.445 -0.174 -2.186 1.00 0.00 C ATOM 65 C LEU A 4 -12.336 0.802 -2.442 1.00 0.00 C ATOM 66 O LEU A 4 -11.162 0.407 -2.455 1.00 0.00 O ATOM 67 CB LEU A 4 -13.814 -0.160 -0.689 1.00 0.00 C ATOM 68 CG LEU A 4 -14.378 1.155 -0.133 1.00 0.00 C ATOM 69 CD1 LEU A 4 -15.718 1.497 -0.766 1.00 0.00 C ATOM 70 CD2 LEU A 4 -14.488 1.101 1.376 1.00 0.00 C ATOM 0 HA LEU A 4 -14.331 0.095 -2.762 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -14.547 -0.947 -0.511 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -12.923 -0.418 -0.116 1.00 0.00 H new ATOM 0 HG LEU A 4 -13.679 1.950 -0.393 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -16.089 2.434 -0.350 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -15.595 1.603 -1.844 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -16.432 0.700 -0.559 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -14.890 2.044 1.745 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -15.152 0.286 1.663 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -13.501 0.934 1.807 1.00 0.00 H new ATOM 82 N ALA A 5 -12.695 2.042 -2.670 1.00 0.00 N ATOM 83 CA ALA A 5 -11.753 3.122 -2.893 1.00 0.00 C ATOM 84 C ALA A 5 -10.771 3.243 -1.735 1.00 0.00 C ATOM 85 O ALA A 5 -9.561 3.288 -1.923 1.00 0.00 O ATOM 86 CB ALA A 5 -12.502 4.426 -3.110 1.00 0.00 C ATOM 0 H ALA A 5 -13.670 2.339 -2.707 1.00 0.00 H new ATOM 0 HA ALA A 5 -11.175 2.898 -3.789 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -11.788 5.232 -3.277 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -13.152 4.332 -3.980 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -13.104 4.651 -2.229 1.00 0.00 H new ATOM 92 N TYR A 6 -11.298 3.221 -0.549 1.00 0.00 N ATOM 93 CA TYR A 6 -10.488 3.332 0.650 1.00 0.00 C ATOM 94 C TYR A 6 -9.614 2.118 0.882 1.00 0.00 C ATOM 95 O TYR A 6 -8.548 2.227 1.466 1.00 0.00 O ATOM 96 CB TYR A 6 -11.328 3.632 1.870 1.00 0.00 C ATOM 97 CG TYR A 6 -11.924 5.009 1.850 1.00 0.00 C ATOM 98 CD1 TYR A 6 -11.172 6.099 2.255 1.00 0.00 C ATOM 99 CD2 TYR A 6 -13.219 5.231 1.410 1.00 0.00 C ATOM 100 CE1 TYR A 6 -11.687 7.373 2.230 1.00 0.00 C ATOM 101 CE2 TYR A 6 -13.747 6.507 1.384 1.00 0.00 C ATOM 102 CZ TYR A 6 -12.969 7.575 1.795 1.00 0.00 C ATOM 103 OH TYR A 6 -13.478 8.852 1.767 1.00 0.00 O ATOM 0 H TYR A 6 -12.298 3.126 -0.373 1.00 0.00 H new ATOM 0 HA TYR A 6 -9.821 4.178 0.483 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -12.129 2.897 1.942 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -10.713 3.522 2.763 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -10.160 5.945 2.598 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -13.822 4.397 1.084 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -11.084 8.209 2.552 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -14.760 6.670 1.045 1.00 0.00 H new ATOM 0 HH TYR A 6 -14.399 8.830 1.433 1.00 0.00 H new ATOM 113 N ASN A 7 -10.057 0.973 0.453 1.00 0.00 N ATOM 114 CA ASN A 7 -9.237 -0.209 0.610 1.00 0.00 C ATOM 115 C ASN A 7 -8.147 -0.220 -0.438 1.00 0.00 C ATOM 116 O ASN A 7 -6.975 -0.221 -0.142 1.00 0.00 O ATOM 117 CB ASN A 7 -10.033 -1.517 0.563 1.00 0.00 C ATOM 118 CG ASN A 7 -9.145 -2.719 0.905 1.00 0.00 C ATOM 119 OD1 ASN A 7 -8.210 -2.608 1.680 1.00 0.00 O ATOM 120 ND2 ASN A 7 -9.438 -3.854 0.346 1.00 0.00 N ATOM 0 H ASN A 7 -10.959 0.825 0.001 1.00 0.00 H new ATOM 0 HA ASN A 7 -8.799 -0.156 1.607 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -10.865 -1.465 1.265 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -10.462 -1.649 -0.430 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -8.880 -4.683 0.551 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -10.226 -3.917 -0.298 1.00 0.00 H new ATOM 127 N MET A 8 -8.561 -0.185 -1.678 1.00 0.00 N ATOM 128 CA MET A 8 -7.634 -0.299 -2.775 1.00 0.00 C ATOM 129 C MET A 8 -6.844 0.965 -3.022 1.00 0.00 C ATOM 130 O MET A 8 -5.640 0.959 -2.890 1.00 0.00 O ATOM 131 CB MET A 8 -8.312 -0.798 -4.043 1.00 0.00 C ATOM 132 CG MET A 8 -8.841 -2.238 -3.984 1.00 0.00 C ATOM 133 SD MET A 8 -7.568 -3.554 -4.124 1.00 0.00 S ATOM 134 CE MET A 8 -6.626 -3.445 -2.586 1.00 0.00 C ATOM 0 H MET A 8 -9.537 -0.078 -1.954 1.00 0.00 H new ATOM 0 HA MET A 8 -6.908 -1.053 -2.473 1.00 0.00 H new ATOM 0 HB2 MET A 8 -9.143 -0.133 -4.276 1.00 0.00 H new ATOM 0 HB3 MET A 8 -7.603 -0.723 -4.867 1.00 0.00 H new ATOM 0 HG2 MET A 8 -9.375 -2.372 -3.043 1.00 0.00 H new ATOM 0 HG3 MET A 8 -9.568 -2.373 -4.785 1.00 0.00 H new ATOM 0 HE1 MET A 8 -6.257 -4.434 -2.315 1.00 0.00 H new ATOM 0 HE2 MET A 8 -5.783 -2.768 -2.723 1.00 0.00 H new ATOM 0 HE3 MET A 8 -7.269 -3.067 -1.791 1.00 0.00 H new ATOM 144 N GLY A 9 -7.528 2.043 -3.328 1.00 0.00 N ATOM 145 CA GLY A 9 -6.855 3.267 -3.698 1.00 0.00 C ATOM 146 C GLY A 9 -6.137 3.929 -2.548 1.00 0.00 C ATOM 147 O GLY A 9 -4.987 4.367 -2.698 1.00 0.00 O ATOM 0 H GLY A 9 -8.547 2.098 -3.328 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -6.137 3.053 -4.490 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -7.585 3.964 -4.110 1.00 0.00 H new ATOM 151 N HIS A 10 -6.781 3.974 -1.387 1.00 0.00 N ATOM 152 CA HIS A 10 -6.191 4.640 -0.238 1.00 0.00 C ATOM 153 C HIS A 10 -4.939 3.896 0.276 1.00 0.00 C ATOM 154 O HIS A 10 -3.909 4.520 0.549 1.00 0.00 O ATOM 155 CB HIS A 10 -7.239 4.855 0.851 1.00 0.00 C ATOM 156 CG HIS A 10 -6.757 5.658 1.999 1.00 0.00 C ATOM 157 ND1 HIS A 10 -6.124 6.851 1.852 1.00 0.00 N ATOM 158 CD2 HIS A 10 -6.786 5.403 3.321 1.00 0.00 C ATOM 159 CE1 HIS A 10 -5.783 7.287 3.042 1.00 0.00 C ATOM 160 NE2 HIS A 10 -6.162 6.448 3.990 1.00 0.00 N ATOM 0 H HIS A 10 -7.699 3.562 -1.220 1.00 0.00 H new ATOM 0 HA HIS A 10 -5.844 5.624 -0.553 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -8.107 5.349 0.414 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -7.575 3.884 1.215 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -7.222 4.530 3.784 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -5.259 8.214 3.223 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -6.026 6.547 4.996 1.00 0.00 H new ATOM 168 N TYR A 11 -5.008 2.577 0.365 1.00 0.00 N ATOM 169 CA TYR A 11 -3.835 1.796 0.787 1.00 0.00 C ATOM 170 C TYR A 11 -2.779 1.727 -0.293 1.00 0.00 C ATOM 171 O TYR A 11 -1.602 1.650 0.019 1.00 0.00 O ATOM 172 CB TYR A 11 -4.186 0.381 1.216 1.00 0.00 C ATOM 173 CG TYR A 11 -4.839 0.247 2.579 1.00 0.00 C ATOM 174 CD1 TYR A 11 -4.071 -0.016 3.703 1.00 0.00 C ATOM 175 CD2 TYR A 11 -6.205 0.360 2.736 1.00 0.00 C ATOM 176 CE1 TYR A 11 -4.658 -0.167 4.945 1.00 0.00 C ATOM 177 CE2 TYR A 11 -6.802 0.215 3.970 1.00 0.00 C ATOM 178 CZ TYR A 11 -6.025 -0.048 5.072 1.00 0.00 C ATOM 179 OH TYR A 11 -6.618 -0.202 6.306 1.00 0.00 O ATOM 0 H TYR A 11 -5.841 2.026 0.158 1.00 0.00 H new ATOM 0 HA TYR A 11 -3.439 2.331 1.650 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -4.854 -0.049 0.470 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -3.275 -0.217 1.210 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -2.999 -0.104 3.607 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -6.820 0.567 1.873 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -4.049 -0.377 5.812 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -7.873 0.308 4.070 1.00 0.00 H new ATOM 0 HH TYR A 11 -7.587 -0.086 6.220 1.00 0.00 H new ATOM 189 N ALA A 12 -3.200 1.765 -1.562 1.00 0.00 N ATOM 190 CA ALA A 12 -2.272 1.654 -2.697 1.00 0.00 C ATOM 191 C ALA A 12 -1.199 2.702 -2.635 1.00 0.00 C ATOM 192 O ALA A 12 -0.027 2.403 -2.834 1.00 0.00 O ATOM 193 CB ALA A 12 -2.995 1.752 -4.024 1.00 0.00 C ATOM 0 H ALA A 12 -4.178 1.872 -1.831 1.00 0.00 H new ATOM 0 HA ALA A 12 -1.810 0.670 -2.623 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -2.275 1.666 -4.838 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -3.727 0.948 -4.100 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -3.504 2.713 -4.091 1.00 0.00 H new ATOM 199 N GLY A 13 -1.594 3.916 -2.330 1.00 0.00 N ATOM 200 CA GLY A 13 -0.636 4.979 -2.218 1.00 0.00 C ATOM 201 C GLY A 13 0.337 4.741 -1.078 1.00 0.00 C ATOM 202 O GLY A 13 1.552 4.774 -1.273 1.00 0.00 O ATOM 0 H GLY A 13 -2.562 4.186 -2.157 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -0.084 5.072 -3.154 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -1.157 5.923 -2.060 1.00 0.00 H new ATOM 206 N LYS A 14 -0.194 4.378 0.076 1.00 0.00 N ATOM 207 CA LYS A 14 0.611 4.268 1.288 1.00 0.00 C ATOM 208 C LYS A 14 1.489 3.037 1.305 1.00 0.00 C ATOM 209 O LYS A 14 2.654 3.106 1.691 1.00 0.00 O ATOM 210 CB LYS A 14 -0.238 4.359 2.571 1.00 0.00 C ATOM 211 CG LYS A 14 -0.672 5.780 2.966 1.00 0.00 C ATOM 212 CD LYS A 14 -1.554 6.440 1.922 1.00 0.00 C ATOM 213 CE LYS A 14 -1.921 7.854 2.312 1.00 0.00 C ATOM 214 NZ LYS A 14 -2.668 8.534 1.251 1.00 0.00 N ATOM 0 H LYS A 14 -1.181 4.153 0.203 1.00 0.00 H new ATOM 0 HA LYS A 14 1.275 5.132 1.271 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.130 3.746 2.442 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.330 3.927 3.395 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.208 5.740 3.914 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.214 6.394 3.126 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.037 6.450 0.963 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.462 5.852 1.789 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -2.519 7.836 3.223 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.014 8.416 2.536 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.902 9.501 1.556 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.088 8.573 0.389 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.545 8.011 1.055 1.00 0.00 H new ATOM 228 N ALA A 15 0.961 1.931 0.854 1.00 0.00 N ATOM 229 CA ALA A 15 1.708 0.692 0.868 1.00 0.00 C ATOM 230 C ALA A 15 2.833 0.724 -0.141 1.00 0.00 C ATOM 231 O ALA A 15 3.891 0.185 0.099 1.00 0.00 O ATOM 232 CB ALA A 15 0.807 -0.505 0.631 1.00 0.00 C ATOM 0 H ALA A 15 0.018 1.857 0.472 1.00 0.00 H new ATOM 0 HA ALA A 15 2.144 0.587 1.861 1.00 0.00 H new ATOM 0 HB1 ALA A 15 1.403 -1.418 0.648 1.00 0.00 H new ATOM 0 HB2 ALA A 15 0.050 -0.551 1.414 1.00 0.00 H new ATOM 0 HB3 ALA A 15 0.320 -0.408 -0.339 1.00 0.00 H new ATOM 238 N THR A 16 2.611 1.376 -1.244 1.00 0.00 N ATOM 239 CA THR A 16 3.607 1.454 -2.268 1.00 0.00 C ATOM 240 C THR A 16 4.720 2.440 -1.886 1.00 0.00 C ATOM 241 O THR A 16 5.888 2.183 -2.149 1.00 0.00 O ATOM 242 CB THR A 16 2.989 1.800 -3.629 1.00 0.00 C ATOM 243 OG1 THR A 16 1.879 0.918 -3.858 1.00 0.00 O ATOM 244 CG2 THR A 16 3.998 1.591 -4.744 1.00 0.00 C ATOM 0 H THR A 16 1.741 1.865 -1.457 1.00 0.00 H new ATOM 0 HA THR A 16 4.061 0.467 -2.362 1.00 0.00 H new ATOM 0 HB THR A 16 2.675 2.844 -3.622 1.00 0.00 H new ATOM 0 HG1 THR A 16 1.042 1.423 -3.795 1.00 0.00 H new ATOM 0 HG21 THR A 16 3.540 1.842 -5.701 1.00 0.00 H new ATOM 0 HG22 THR A 16 4.863 2.232 -4.577 1.00 0.00 H new ATOM 0 HG23 THR A 16 4.316 0.549 -4.756 1.00 0.00 H new ATOM 252 N ILE A 17 4.372 3.567 -1.277 1.00 0.00 N ATOM 253 CA ILE A 17 5.416 4.482 -0.869 1.00 0.00 C ATOM 254 C ILE A 17 6.116 4.006 0.421 1.00 0.00 C ATOM 255 O ILE A 17 7.310 3.837 0.435 1.00 0.00 O ATOM 256 CB ILE A 17 4.960 5.994 -0.772 1.00 0.00 C ATOM 257 CG1 ILE A 17 6.148 6.916 -0.447 1.00 0.00 C ATOM 258 CG2 ILE A 17 3.838 6.212 0.229 1.00 0.00 C ATOM 259 CD1 ILE A 17 7.218 6.941 -1.521 1.00 0.00 C ATOM 0 H ILE A 17 3.417 3.856 -1.064 1.00 0.00 H new ATOM 0 HA ILE A 17 6.147 4.463 -1.678 1.00 0.00 H new ATOM 0 HB ILE A 17 4.568 6.253 -1.756 1.00 0.00 H new ATOM 0 HG12 ILE A 17 5.777 7.929 -0.294 1.00 0.00 H new ATOM 0 HG13 ILE A 17 6.598 6.595 0.493 1.00 0.00 H new ATOM 0 HG21 ILE A 17 3.569 7.268 0.250 1.00 0.00 H new ATOM 0 HG22 ILE A 17 2.969 5.622 -0.064 1.00 0.00 H new ATOM 0 HG23 ILE A 17 4.169 5.902 1.220 1.00 0.00 H new ATOM 0 HD11 ILE A 17 8.021 7.613 -1.219 1.00 0.00 H new ATOM 0 HD12 ILE A 17 7.618 5.937 -1.660 1.00 0.00 H new ATOM 0 HD13 ILE A 17 6.785 7.291 -2.458 1.00 0.00 H new ATOM 271 N PHE A 18 5.347 3.771 1.470 1.00 0.00 N ATOM 272 CA PHE A 18 5.887 3.396 2.773 1.00 0.00 C ATOM 273 C PHE A 18 6.289 1.940 2.860 1.00 0.00 C ATOM 274 O PHE A 18 7.448 1.627 3.088 1.00 0.00 O ATOM 275 CB PHE A 18 4.919 3.757 3.890 1.00 0.00 C ATOM 276 CG PHE A 18 4.562 5.206 3.901 1.00 0.00 C ATOM 277 CD1 PHE A 18 5.555 6.166 3.865 1.00 0.00 C ATOM 278 CD2 PHE A 18 3.244 5.610 3.952 1.00 0.00 C ATOM 279 CE1 PHE A 18 5.242 7.507 3.882 1.00 0.00 C ATOM 280 CE2 PHE A 18 2.920 6.953 3.967 1.00 0.00 C ATOM 281 CZ PHE A 18 3.923 7.903 3.932 1.00 0.00 C ATOM 0 H PHE A 18 4.329 3.834 1.446 1.00 0.00 H new ATOM 0 HA PHE A 18 6.802 3.975 2.898 1.00 0.00 H new ATOM 0 HB2 PHE A 18 4.010 3.165 3.783 1.00 0.00 H new ATOM 0 HB3 PHE A 18 5.362 3.490 4.849 1.00 0.00 H new ATOM 0 HD1 PHE A 18 6.590 5.861 3.823 1.00 0.00 H new ATOM 0 HD2 PHE A 18 2.458 4.870 3.980 1.00 0.00 H new ATOM 0 HE1 PHE A 18 6.029 8.247 3.856 1.00 0.00 H new ATOM 0 HE2 PHE A 18 1.885 7.260 4.006 1.00 0.00 H new ATOM 0 HZ PHE A 18 3.674 8.954 3.944 1.00 0.00 H new ATOM 291 N GLY A 19 5.308 1.058 2.677 1.00 0.00 N ATOM 292 CA GLY A 19 5.527 -0.379 2.813 1.00 0.00 C ATOM 293 C GLY A 19 6.582 -0.886 1.872 1.00 0.00 C ATOM 294 O GLY A 19 7.553 -1.522 2.294 1.00 0.00 O ATOM 0 H GLY A 19 4.352 1.315 2.434 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.819 -0.604 3.839 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.592 -0.906 2.625 1.00 0.00 H new ATOM 298 N LEU A 20 6.420 -0.580 0.601 1.00 0.00 N ATOM 299 CA LEU A 20 7.396 -0.965 -0.396 1.00 0.00 C ATOM 300 C LEU A 20 8.757 -0.379 -0.163 1.00 0.00 C ATOM 301 O LEU A 20 9.747 -0.989 -0.520 1.00 0.00 O ATOM 302 CB LEU A 20 6.947 -0.733 -1.817 1.00 0.00 C ATOM 303 CG LEU A 20 6.372 -1.947 -2.505 1.00 0.00 C ATOM 304 CD1 LEU A 20 5.005 -2.327 -1.964 1.00 0.00 C ATOM 305 CD2 LEU A 20 6.360 -1.750 -3.989 1.00 0.00 C ATOM 0 H LEU A 20 5.620 -0.065 0.234 1.00 0.00 H new ATOM 0 HA LEU A 20 7.482 -2.044 -0.266 1.00 0.00 H new ATOM 0 HB2 LEU A 20 6.198 0.059 -1.822 1.00 0.00 H new ATOM 0 HB3 LEU A 20 7.796 -0.372 -2.397 1.00 0.00 H new ATOM 0 HG LEU A 20 7.023 -2.793 -2.284 1.00 0.00 H new ATOM 0 HD11 LEU A 20 4.636 -3.206 -2.492 1.00 0.00 H new ATOM 0 HD12 LEU A 20 5.084 -2.550 -0.900 1.00 0.00 H new ATOM 0 HD13 LEU A 20 4.312 -1.498 -2.111 1.00 0.00 H new ATOM 0 HD21 LEU A 20 5.942 -2.634 -4.470 1.00 0.00 H new ATOM 0 HD22 LEU A 20 5.750 -0.881 -4.236 1.00 0.00 H new ATOM 0 HD23 LEU A 20 7.379 -1.591 -4.343 1.00 0.00 H new ATOM 317 N ALA A 21 8.817 0.790 0.431 1.00 0.00 N ATOM 318 CA ALA A 21 10.100 1.402 0.771 1.00 0.00 C ATOM 319 C ALA A 21 10.906 0.509 1.705 1.00 0.00 C ATOM 320 O ALA A 21 12.114 0.569 1.713 1.00 0.00 O ATOM 321 CB ALA A 21 9.943 2.776 1.384 1.00 0.00 C ATOM 0 H ALA A 21 8.000 1.342 0.692 1.00 0.00 H new ATOM 0 HA ALA A 21 10.641 1.518 -0.168 1.00 0.00 H new ATOM 0 HB1 ALA A 21 10.926 3.185 1.617 1.00 0.00 H new ATOM 0 HB2 ALA A 21 9.435 3.433 0.678 1.00 0.00 H new ATOM 0 HB3 ALA A 21 9.355 2.701 2.299 1.00 0.00 H new ATOM 327 N ALA A 22 10.248 -0.329 2.473 1.00 0.00 N ATOM 328 CA ALA A 22 10.962 -1.213 3.365 1.00 0.00 C ATOM 329 C ALA A 22 11.627 -2.343 2.594 1.00 0.00 C ATOM 330 O ALA A 22 12.686 -2.816 2.973 1.00 0.00 O ATOM 331 CB ALA A 22 10.058 -1.770 4.437 1.00 0.00 C ATOM 0 H ALA A 22 9.232 -0.417 2.499 1.00 0.00 H new ATOM 0 HA ALA A 22 11.737 -0.622 3.854 1.00 0.00 H new ATOM 0 HB1 ALA A 22 10.630 -2.430 5.089 1.00 0.00 H new ATOM 0 HB2 ALA A 22 9.643 -0.951 5.024 1.00 0.00 H new ATOM 0 HB3 ALA A 22 9.247 -2.332 3.973 1.00 0.00 H new ATOM 337 N TRP A 23 11.000 -2.789 1.538 1.00 0.00 N ATOM 338 CA TRP A 23 11.578 -3.856 0.769 1.00 0.00 C ATOM 339 C TRP A 23 12.464 -3.339 -0.356 1.00 0.00 C ATOM 340 O TRP A 23 13.483 -3.905 -0.656 1.00 0.00 O ATOM 341 CB TRP A 23 10.522 -4.831 0.275 1.00 0.00 C ATOM 342 CG TRP A 23 10.932 -6.259 0.517 1.00 0.00 C ATOM 343 CD1 TRP A 23 10.940 -7.279 -0.382 1.00 0.00 C ATOM 344 CD2 TRP A 23 11.447 -6.803 1.747 1.00 0.00 C ATOM 345 NE1 TRP A 23 11.401 -8.432 0.218 1.00 0.00 N ATOM 346 CE2 TRP A 23 11.727 -8.159 1.519 1.00 0.00 C ATOM 347 CE3 TRP A 23 11.696 -6.269 3.019 1.00 0.00 C ATOM 348 CZ2 TRP A 23 12.242 -8.991 2.513 1.00 0.00 C ATOM 349 CZ3 TRP A 23 12.205 -7.087 3.994 1.00 0.00 C ATOM 350 CH2 TRP A 23 12.477 -8.432 3.742 1.00 0.00 C ATOM 0 H TRP A 23 10.106 -2.438 1.196 1.00 0.00 H new ATOM 0 HA TRP A 23 12.231 -4.415 1.439 1.00 0.00 H new ATOM 0 HB2 TRP A 23 9.577 -4.632 0.781 1.00 0.00 H new ATOM 0 HB3 TRP A 23 10.352 -4.676 -0.790 1.00 0.00 H new ATOM 0 HD1 TRP A 23 10.631 -7.198 -1.414 1.00 0.00 H new ATOM 0 HE1 TRP A 23 11.485 -9.342 -0.235 1.00 0.00 H new ATOM 0 HE3 TRP A 23 11.490 -5.230 3.227 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 12.447 -10.034 2.322 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 12.399 -6.683 4.976 1.00 0.00 H new ATOM 0 HH2 TRP A 23 12.882 -9.046 4.533 1.00 0.00 H new ATOM 361 N ALA A 24 12.030 -2.297 -1.008 1.00 0.00 N ATOM 362 CA ALA A 24 12.809 -1.689 -2.058 1.00 0.00 C ATOM 363 C ALA A 24 13.971 -0.839 -1.512 1.00 0.00 C ATOM 364 O ALA A 24 15.115 -1.044 -1.852 1.00 0.00 O ATOM 365 CB ALA A 24 11.911 -0.844 -2.945 1.00 0.00 C ATOM 0 H ALA A 24 11.133 -1.845 -0.831 1.00 0.00 H new ATOM 0 HA ALA A 24 13.251 -2.495 -2.644 1.00 0.00 H new ATOM 0 HB1 ALA A 24 12.506 -0.388 -3.736 1.00 0.00 H new ATOM 0 HB2 ALA A 24 11.140 -1.474 -3.389 1.00 0.00 H new ATOM 0 HB3 ALA A 24 11.441 -0.063 -2.348 1.00 0.00 H new