USER MOD reduce.3.24.130724 H: found=0, std=0, add=173, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 171 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 12 CYS SG : rot -145:sc= -2.75 USER MOD Set 1.2: A 15 CYS SG : rot -104:sc= -0.545 USER MOD Set 1.3: A 29 HIS : no HE2:sc= -1.76 K(o=-8.4,f=-12) USER MOD Set 1.4: A 33 HIS : no HE2:sc= -3.3! K(o=-8.4!,f=-9.3) USER MOD Single : A 10 MET CE :methyl -140:sc= -8.49! (180deg=-14.6!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 165:sc= -0.656 USER MOD Single : A 27 GLN : amide:sc= 0 K(o=0,f=-0.96) USER MOD ----------------------------------------------------------------- ATOM 100 N MET A 10 -7.281 -7.741 -4.009 1.00 0.00 N ATOM 101 CA MET A 10 -6.478 -6.760 -4.731 1.00 0.00 C ATOM 102 C MET A 10 -5.069 -6.680 -4.152 1.00 0.00 C ATOM 103 O MET A 10 -4.890 -6.560 -2.940 1.00 0.00 O ATOM 104 CB MET A 10 -7.144 -5.384 -4.675 1.00 0.00 C ATOM 105 CG MET A 10 -6.857 -4.521 -5.893 1.00 0.00 C ATOM 106 SD MET A 10 -5.093 -4.366 -6.234 1.00 0.00 S ATOM 107 CE MET A 10 -4.502 -3.717 -4.673 1.00 0.00 C ATOM 0 HA MET A 10 -6.407 -7.079 -5.771 1.00 0.00 H new ATOM 0 HB2 MET A 10 -8.222 -5.515 -4.578 1.00 0.00 H new ATOM 0 HB3 MET A 10 -6.805 -4.861 -3.781 1.00 0.00 H new ATOM 0 HG2 MET A 10 -7.355 -4.950 -6.763 1.00 0.00 H new ATOM 0 HG3 MET A 10 -7.282 -3.529 -5.739 1.00 0.00 H new ATOM 0 HE1 MET A 10 -3.744 -2.956 -4.859 1.00 0.00 H new ATOM 0 HE2 MET A 10 -5.334 -3.275 -4.124 1.00 0.00 H new ATOM 0 HE3 MET A 10 -4.068 -4.525 -4.084 1.00 0.00 H new ATOM 117 N LYS A 11 -4.071 -6.746 -5.026 1.00 0.00 N ATOM 118 CA LYS A 11 -2.677 -6.680 -4.603 1.00 0.00 C ATOM 119 C LYS A 11 -2.059 -5.335 -4.973 1.00 0.00 C ATOM 120 O LYS A 11 -2.141 -4.898 -6.121 1.00 0.00 O ATOM 121 CB LYS A 11 -1.874 -7.815 -5.243 1.00 0.00 C ATOM 122 CG LYS A 11 -0.383 -7.738 -4.963 1.00 0.00 C ATOM 123 CD LYS A 11 0.329 -9.015 -5.377 1.00 0.00 C ATOM 124 CE LYS A 11 1.815 -8.953 -5.059 1.00 0.00 C ATOM 125 NZ LYS A 11 2.520 -10.202 -5.458 1.00 0.00 N ATOM 0 H LYS A 11 -4.201 -6.845 -6.033 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.647 -6.788 -3.519 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.255 -8.769 -4.878 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.034 -7.799 -6.321 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.046 -6.891 -5.499 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.220 -7.558 -3.900 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.119 -9.865 -4.863 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.191 -9.180 -6.446 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.262 -8.103 -5.575 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.951 -8.785 -3.991 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 3.530 -10.120 -5.225 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.111 -11.010 -4.947 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.412 -10.350 -6.482 1.00 0.00 H new ATOM 139 N CYS A 12 -1.440 -4.684 -3.994 1.00 0.00 N ATOM 140 CA CYS A 12 -0.808 -3.390 -4.216 1.00 0.00 C ATOM 141 C CYS A 12 0.276 -3.490 -5.285 1.00 0.00 C ATOM 142 O CYS A 12 1.095 -4.409 -5.290 1.00 0.00 O ATOM 143 CB CYS A 12 -0.206 -2.862 -2.912 1.00 0.00 C ATOM 144 SG CYS A 12 -0.182 -1.045 -2.785 1.00 0.00 S ATOM 0 H CYS A 12 -1.363 -5.032 -3.038 1.00 0.00 H new ATOM 0 HA CYS A 12 -1.573 -2.695 -4.563 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.772 -3.267 -2.073 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.814 -3.235 -2.818 1.00 0.00 H new ATOM 0 HG CYS A 12 0.882 -0.669 -2.139 1.00 0.00 H new ATOM 149 N PRO A 13 0.282 -2.522 -6.214 1.00 0.00 N ATOM 150 CA PRO A 13 1.260 -2.479 -7.305 1.00 0.00 C ATOM 151 C PRO A 13 2.665 -2.150 -6.812 1.00 0.00 C ATOM 152 O PRO A 13 3.617 -2.127 -7.592 1.00 0.00 O ATOM 153 CB PRO A 13 0.734 -1.360 -8.208 1.00 0.00 C ATOM 154 CG PRO A 13 -0.061 -0.484 -7.303 1.00 0.00 C ATOM 155 CD PRO A 13 -0.665 -1.396 -6.270 1.00 0.00 C ATOM 0 HA PRO A 13 1.354 -3.442 -7.807 1.00 0.00 H new ATOM 0 HB2 PRO A 13 1.552 -0.810 -8.673 1.00 0.00 H new ATOM 0 HB3 PRO A 13 0.118 -1.759 -9.014 1.00 0.00 H new ATOM 0 HG2 PRO A 13 0.571 0.271 -6.835 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -0.836 0.047 -7.856 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -0.759 -0.902 -5.303 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -1.663 -1.725 -6.559 1.00 0.00 H new ATOM 163 N TYR A 14 2.786 -1.895 -5.514 1.00 0.00 N ATOM 164 CA TYR A 14 4.075 -1.565 -4.918 1.00 0.00 C ATOM 165 C TYR A 14 4.477 -2.607 -3.878 1.00 0.00 C ATOM 166 O TYR A 14 5.506 -3.270 -4.012 1.00 0.00 O ATOM 167 CB TYR A 14 4.022 -0.179 -4.273 1.00 0.00 C ATOM 168 CG TYR A 14 3.897 0.949 -5.272 1.00 0.00 C ATOM 169 CD1 TYR A 14 2.652 1.371 -5.721 1.00 0.00 C ATOM 170 CD2 TYR A 14 5.025 1.593 -5.768 1.00 0.00 C ATOM 171 CE1 TYR A 14 2.533 2.401 -6.634 1.00 0.00 C ATOM 172 CE2 TYR A 14 4.915 2.624 -6.680 1.00 0.00 C ATOM 173 CZ TYR A 14 3.667 3.025 -7.110 1.00 0.00 C ATOM 174 OH TYR A 14 3.554 4.051 -8.020 1.00 0.00 O ATOM 0 H TYR A 14 2.008 -1.910 -4.855 1.00 0.00 H new ATOM 0 HA TYR A 14 4.823 -1.562 -5.711 1.00 0.00 H new ATOM 0 HB2 TYR A 14 3.177 -0.139 -3.585 1.00 0.00 H new ATOM 0 HB3 TYR A 14 4.924 -0.029 -3.679 1.00 0.00 H new ATOM 0 HD1 TYR A 14 1.762 0.885 -5.350 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.004 1.282 -5.434 1.00 0.00 H new ATOM 0 HE1 TYR A 14 1.557 2.716 -6.973 1.00 0.00 H new ATOM 0 HE2 TYR A 14 5.801 3.114 -7.055 1.00 0.00 H new ATOM 0 HH TYR A 14 4.447 4.382 -8.252 1.00 0.00 H new ATOM 184 N CYS A 15 3.657 -2.745 -2.841 1.00 0.00 N ATOM 185 CA CYS A 15 3.925 -3.705 -1.778 1.00 0.00 C ATOM 186 C CYS A 15 3.047 -4.945 -1.930 1.00 0.00 C ATOM 187 O CYS A 15 2.279 -5.060 -2.885 1.00 0.00 O ATOM 188 CB CYS A 15 3.685 -3.063 -0.410 1.00 0.00 C ATOM 189 SG CYS A 15 1.936 -2.699 -0.055 1.00 0.00 S ATOM 0 H CYS A 15 2.802 -2.204 -2.715 1.00 0.00 H new ATOM 0 HA CYS A 15 4.969 -4.009 -1.852 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.071 -3.727 0.364 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.257 -2.137 -0.350 1.00 0.00 H new ATOM 0 HG CYS A 15 1.722 -1.424 -0.188 1.00 0.00 H new ATOM 194 N ASP A 16 3.167 -5.868 -0.982 1.00 0.00 N ATOM 195 CA ASP A 16 2.384 -7.098 -1.010 1.00 0.00 C ATOM 196 C ASP A 16 1.227 -7.028 -0.018 1.00 0.00 C ATOM 197 O ASP A 16 0.869 -8.027 0.606 1.00 0.00 O ATOM 198 CB ASP A 16 3.273 -8.300 -0.691 1.00 0.00 C ATOM 199 CG ASP A 16 4.560 -8.298 -1.492 1.00 0.00 C ATOM 200 OD1 ASP A 16 4.500 -8.018 -2.708 1.00 0.00 O ATOM 201 OD2 ASP A 16 5.626 -8.577 -0.905 1.00 0.00 O ATOM 0 H ASP A 16 3.799 -5.788 -0.185 1.00 0.00 H new ATOM 0 HA ASP A 16 1.973 -7.216 -2.013 1.00 0.00 H new ATOM 0 HB2 ASP A 16 3.511 -8.300 0.373 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.723 -9.219 -0.895 1.00 0.00 H new ATOM 206 N PHE A 17 0.646 -5.841 0.123 1.00 0.00 N ATOM 207 CA PHE A 17 -0.469 -5.639 1.040 1.00 0.00 C ATOM 208 C PHE A 17 -1.800 -5.677 0.295 1.00 0.00 C ATOM 209 O PHE A 17 -2.066 -4.837 -0.565 1.00 0.00 O ATOM 210 CB PHE A 17 -0.320 -4.305 1.774 1.00 0.00 C ATOM 211 CG PHE A 17 -0.948 -4.297 3.138 1.00 0.00 C ATOM 212 CD1 PHE A 17 -0.642 -5.283 4.062 1.00 0.00 C ATOM 213 CD2 PHE A 17 -1.845 -3.303 3.496 1.00 0.00 C ATOM 214 CE1 PHE A 17 -1.218 -5.278 5.318 1.00 0.00 C ATOM 215 CE2 PHE A 17 -2.424 -3.293 4.751 1.00 0.00 C ATOM 216 CZ PHE A 17 -2.111 -4.282 5.663 1.00 0.00 C ATOM 0 H PHE A 17 0.929 -5.004 -0.387 1.00 0.00 H new ATOM 0 HA PHE A 17 -0.458 -6.449 1.769 1.00 0.00 H new ATOM 0 HB2 PHE A 17 0.740 -4.069 1.870 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -0.770 -3.516 1.171 1.00 0.00 H new ATOM 0 HD1 PHE A 17 0.055 -6.065 3.798 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -2.094 -2.528 2.787 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.970 -6.052 6.029 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -3.121 -2.512 5.018 1.00 0.00 H new ATOM 0 HZ PHE A 17 -2.563 -4.277 6.644 1.00 0.00 H new ATOM 226 N TYR A 18 -2.632 -6.657 0.631 1.00 0.00 N ATOM 227 CA TYR A 18 -3.934 -6.807 -0.008 1.00 0.00 C ATOM 228 C TYR A 18 -5.017 -6.079 0.785 1.00 0.00 C ATOM 229 O TYR A 18 -5.073 -6.173 2.011 1.00 0.00 O ATOM 230 CB TYR A 18 -4.292 -8.288 -0.141 1.00 0.00 C ATOM 231 CG TYR A 18 -3.279 -9.087 -0.928 1.00 0.00 C ATOM 232 CD1 TYR A 18 -2.063 -9.451 -0.364 1.00 0.00 C ATOM 233 CD2 TYR A 18 -3.536 -9.477 -2.237 1.00 0.00 C ATOM 234 CE1 TYR A 18 -1.133 -10.181 -1.079 1.00 0.00 C ATOM 235 CE2 TYR A 18 -2.613 -10.208 -2.959 1.00 0.00 C ATOM 236 CZ TYR A 18 -1.413 -10.558 -2.376 1.00 0.00 C ATOM 237 OH TYR A 18 -0.490 -11.285 -3.092 1.00 0.00 O ATOM 0 H TYR A 18 -2.428 -7.359 1.342 1.00 0.00 H new ATOM 0 HA TYR A 18 -3.877 -6.363 -1.002 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -4.389 -8.721 0.855 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -5.266 -8.376 -0.623 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -1.840 -9.158 0.651 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -4.474 -9.204 -2.698 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -0.192 -10.455 -0.625 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -2.830 -10.504 -3.975 1.00 0.00 H new ATOM 0 HH TYR A 18 -0.920 -11.671 -3.883 1.00 0.00 H new ATOM 247 N PHE A 19 -5.875 -5.355 0.074 1.00 0.00 N ATOM 248 CA PHE A 19 -6.956 -4.611 0.709 1.00 0.00 C ATOM 249 C PHE A 19 -8.308 -5.249 0.403 1.00 0.00 C ATOM 250 O PHE A 19 -8.508 -5.823 -0.667 1.00 0.00 O ATOM 251 CB PHE A 19 -6.948 -3.156 0.237 1.00 0.00 C ATOM 252 CG PHE A 19 -5.735 -2.389 0.678 1.00 0.00 C ATOM 253 CD1 PHE A 19 -4.503 -2.614 0.085 1.00 0.00 C ATOM 254 CD2 PHE A 19 -5.825 -1.443 1.686 1.00 0.00 C ATOM 255 CE1 PHE A 19 -3.384 -1.910 0.488 1.00 0.00 C ATOM 256 CE2 PHE A 19 -4.710 -0.735 2.094 1.00 0.00 C ATOM 257 CZ PHE A 19 -3.488 -0.970 1.495 1.00 0.00 C ATOM 0 H PHE A 19 -5.843 -5.268 -0.942 1.00 0.00 H new ATOM 0 HA PHE A 19 -6.797 -4.637 1.787 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -7.005 -3.135 -0.851 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -7.841 -2.656 0.613 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -4.416 -3.349 -0.702 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -6.778 -1.256 2.159 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -2.430 -2.094 0.017 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -4.794 0.001 2.880 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.615 -0.420 1.813 1.00 0.00 H new ATOM 338 N ASP A 25 -9.350 4.170 -0.093 1.00 0.00 N ATOM 339 CA ASP A 25 -8.265 3.958 0.859 1.00 0.00 C ATOM 340 C ASP A 25 -7.029 3.403 0.158 1.00 0.00 C ATOM 341 O ASP A 25 -5.915 3.883 0.369 1.00 0.00 O ATOM 342 CB ASP A 25 -8.711 3.004 1.968 1.00 0.00 C ATOM 343 CG ASP A 25 -9.647 3.665 2.960 1.00 0.00 C ATOM 344 OD1 ASP A 25 -9.149 4.288 3.921 1.00 0.00 O ATOM 345 OD2 ASP A 25 -10.877 3.561 2.775 1.00 0.00 O ATOM 0 HA ASP A 25 -8.008 4.921 1.301 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -9.208 2.142 1.523 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -7.834 2.629 2.495 1.00 0.00 H new ATOM 350 N LEU A 26 -7.233 2.388 -0.674 1.00 0.00 N ATOM 351 CA LEU A 26 -6.135 1.765 -1.405 1.00 0.00 C ATOM 352 C LEU A 26 -5.370 2.801 -2.224 1.00 0.00 C ATOM 353 O LEU A 26 -4.140 2.788 -2.263 1.00 0.00 O ATOM 354 CB LEU A 26 -6.667 0.664 -2.324 1.00 0.00 C ATOM 355 CG LEU A 26 -5.655 0.050 -3.292 1.00 0.00 C ATOM 356 CD1 LEU A 26 -4.563 -0.683 -2.527 1.00 0.00 C ATOM 357 CD2 LEU A 26 -6.350 -0.891 -4.265 1.00 0.00 C ATOM 0 H LEU A 26 -8.149 1.979 -0.859 1.00 0.00 H new ATOM 0 HA LEU A 26 -5.451 1.325 -0.679 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -7.076 -0.133 -1.703 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -7.494 1.072 -2.905 1.00 0.00 H new ATOM 0 HG LEU A 26 -5.193 0.855 -3.864 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -3.852 -1.114 -3.232 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -4.046 0.017 -1.871 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -5.009 -1.478 -1.929 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -5.614 -1.319 -4.946 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -6.839 -1.692 -3.710 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -7.095 -0.338 -4.837 1.00 0.00 H new ATOM 369 N GLN A 27 -6.106 3.697 -2.873 1.00 0.00 N ATOM 370 CA GLN A 27 -5.496 4.740 -3.688 1.00 0.00 C ATOM 371 C GLN A 27 -4.573 5.617 -2.849 1.00 0.00 C ATOM 372 O GLN A 27 -3.457 5.932 -3.262 1.00 0.00 O ATOM 373 CB GLN A 27 -6.577 5.600 -4.346 1.00 0.00 C ATOM 374 CG GLN A 27 -6.032 6.844 -5.029 1.00 0.00 C ATOM 375 CD GLN A 27 -5.613 6.586 -6.463 1.00 0.00 C ATOM 376 OE1 GLN A 27 -4.814 5.691 -6.737 1.00 0.00 O ATOM 377 NE2 GLN A 27 -6.152 7.373 -7.388 1.00 0.00 N ATOM 0 H GLN A 27 -7.125 3.721 -2.850 1.00 0.00 H new ATOM 0 HA GLN A 27 -4.902 4.258 -4.465 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -7.112 4.998 -5.080 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -7.302 5.899 -3.589 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -6.791 7.626 -5.011 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -5.177 7.218 -4.466 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -6.810 8.103 -7.116 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -5.907 7.247 -8.370 1.00 0.00 H new ATOM 386 N ARG A 28 -5.045 6.007 -1.670 1.00 0.00 N ATOM 387 CA ARG A 28 -4.262 6.849 -0.774 1.00 0.00 C ATOM 388 C ARG A 28 -3.032 6.103 -0.264 1.00 0.00 C ATOM 389 O ARG A 28 -1.944 6.672 -0.167 1.00 0.00 O ATOM 390 CB ARG A 28 -5.119 7.308 0.407 1.00 0.00 C ATOM 391 CG ARG A 28 -6.414 7.988 -0.007 1.00 0.00 C ATOM 392 CD ARG A 28 -7.052 8.729 1.157 1.00 0.00 C ATOM 393 NE ARG A 28 -7.816 9.892 0.713 1.00 0.00 N ATOM 394 CZ ARG A 28 -7.264 10.966 0.158 1.00 0.00 C ATOM 395 NH1 ARG A 28 -5.951 11.024 -0.019 1.00 0.00 N ATOM 396 NH2 ARG A 28 -8.026 11.984 -0.220 1.00 0.00 N ATOM 0 H ARG A 28 -5.966 5.753 -1.313 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.930 7.723 -1.334 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -5.355 6.446 1.031 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -4.538 7.996 1.021 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -6.215 8.687 -0.819 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -7.111 7.243 -0.391 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -7.708 8.051 1.702 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -6.276 9.049 1.852 1.00 0.00 H new ATOM 0 HE ARG A 28 -8.829 9.879 0.836 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -5.362 10.243 0.271 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -5.530 11.849 -0.445 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -9.036 11.943 -0.085 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -7.602 12.808 -0.646 1.00 0.00 H new ATOM 410 N HIS A 29 -3.213 4.827 0.062 1.00 0.00 N ATOM 411 CA HIS A 29 -2.118 4.004 0.561 1.00 0.00 C ATOM 412 C HIS A 29 -1.001 3.898 -0.473 1.00 0.00 C ATOM 413 O HIS A 29 0.177 4.048 -0.146 1.00 0.00 O ATOM 414 CB HIS A 29 -2.626 2.608 0.925 1.00 0.00 C ATOM 415 CG HIS A 29 -1.543 1.575 0.989 1.00 0.00 C ATOM 416 ND1 HIS A 29 -0.950 1.179 2.169 1.00 0.00 N ATOM 417 CD2 HIS A 29 -0.949 0.853 0.010 1.00 0.00 C ATOM 418 CE1 HIS A 29 -0.036 0.260 1.914 1.00 0.00 C ATOM 419 NE2 HIS A 29 -0.016 0.044 0.611 1.00 0.00 N ATOM 0 H HIS A 29 -4.107 4.341 -0.011 1.00 0.00 H new ATOM 0 HA HIS A 29 -1.717 4.481 1.455 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -3.131 2.654 1.890 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -3.370 2.298 0.191 1.00 0.00 H new ATOM 0 HD1 HIS A 29 -1.181 1.540 3.095 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -1.168 0.904 -1.046 1.00 0.00 H new ATOM 0 HE1 HIS A 29 0.588 -0.231 2.646 1.00 0.00 H new ATOM 427 N ILE A 30 -1.379 3.639 -1.720 1.00 0.00 N ATOM 428 CA ILE A 30 -0.409 3.514 -2.801 1.00 0.00 C ATOM 429 C ILE A 30 0.442 4.773 -2.924 1.00 0.00 C ATOM 430 O ILE A 30 1.664 4.724 -2.783 1.00 0.00 O ATOM 431 CB ILE A 30 -1.102 3.243 -4.150 1.00 0.00 C ATOM 432 CG1 ILE A 30 -1.760 1.862 -4.142 1.00 0.00 C ATOM 433 CG2 ILE A 30 -0.101 3.353 -5.291 1.00 0.00 C ATOM 434 CD1 ILE A 30 -2.501 1.538 -5.420 1.00 0.00 C ATOM 0 H ILE A 30 -2.350 3.512 -2.007 1.00 0.00 H new ATOM 0 HA ILE A 30 0.232 2.668 -2.554 1.00 0.00 H new ATOM 0 HB ILE A 30 -1.878 3.993 -4.300 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -0.994 1.105 -3.974 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -2.455 1.804 -3.304 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -0.605 3.159 -6.238 1.00 0.00 H new ATOM 0 HG22 ILE A 30 0.325 4.356 -5.306 1.00 0.00 H new ATOM 0 HG23 ILE A 30 0.695 2.623 -5.148 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -2.942 0.544 -5.343 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -3.290 2.273 -5.580 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -1.806 1.563 -6.260 1.00 0.00 H new ATOM 446 N TRP A 31 -0.211 5.899 -3.186 1.00 0.00 N ATOM 447 CA TRP A 31 0.487 7.173 -3.326 1.00 0.00 C ATOM 448 C TRP A 31 1.595 7.303 -2.287 1.00 0.00 C ATOM 449 O TRP A 31 2.672 7.825 -2.577 1.00 0.00 O ATOM 450 CB TRP A 31 -0.498 8.335 -3.187 1.00 0.00 C ATOM 451 CG TRP A 31 -1.142 8.725 -4.483 1.00 0.00 C ATOM 452 CD1 TRP A 31 -0.557 8.742 -5.717 1.00 0.00 C ATOM 453 CD2 TRP A 31 -2.494 9.158 -4.672 1.00 0.00 C ATOM 454 NE1 TRP A 31 -1.464 9.158 -6.662 1.00 0.00 N ATOM 455 CE2 TRP A 31 -2.659 9.419 -6.046 1.00 0.00 C ATOM 456 CE3 TRP A 31 -3.581 9.348 -3.815 1.00 0.00 C ATOM 457 CZ2 TRP A 31 -3.867 9.860 -6.580 1.00 0.00 C ATOM 458 CZ3 TRP A 31 -4.779 9.787 -4.345 1.00 0.00 C ATOM 459 CH2 TRP A 31 -4.915 10.038 -5.717 1.00 0.00 C ATOM 0 H TRP A 31 -1.222 5.957 -3.306 1.00 0.00 H new ATOM 0 HA TRP A 31 0.939 7.205 -4.318 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -1.274 8.061 -2.472 1.00 0.00 H new ATOM 0 HB3 TRP A 31 0.025 9.198 -2.775 1.00 0.00 H new ATOM 0 HD1 TRP A 31 0.468 8.469 -5.920 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -1.277 9.256 -7.660 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -3.486 9.155 -2.757 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -3.973 10.055 -7.637 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -5.625 9.939 -3.691 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -5.865 10.379 -6.101 1.00 0.00 H new ATOM 470 N ALA A 32 1.326 6.825 -1.077 1.00 0.00 N ATOM 471 CA ALA A 32 2.302 6.886 0.004 1.00 0.00 C ATOM 472 C ALA A 32 3.639 6.294 -0.430 1.00 0.00 C ATOM 473 O ALA A 32 4.695 6.883 -0.196 1.00 0.00 O ATOM 474 CB ALA A 32 1.775 6.161 1.233 1.00 0.00 C ATOM 0 H ALA A 32 0.439 6.391 -0.820 1.00 0.00 H new ATOM 0 HA ALA A 32 2.463 7.934 0.256 1.00 0.00 H new ATOM 0 HB1 ALA A 32 2.514 6.215 2.032 1.00 0.00 H new ATOM 0 HB2 ALA A 32 0.849 6.631 1.563 1.00 0.00 H new ATOM 0 HB3 ALA A 32 1.584 5.117 0.985 1.00 0.00 H new ATOM 480 N HIS A 33 3.586 5.126 -1.062 1.00 0.00 N ATOM 481 CA HIS A 33 4.794 4.454 -1.529 1.00 0.00 C ATOM 482 C HIS A 33 5.718 5.433 -2.247 1.00 0.00 C ATOM 483 O HIS A 33 6.909 5.510 -1.948 1.00 0.00 O ATOM 484 CB HIS A 33 4.432 3.298 -2.462 1.00 0.00 C ATOM 485 CG HIS A 33 3.898 2.096 -1.747 1.00 0.00 C ATOM 486 ND1 HIS A 33 4.585 1.454 -0.738 1.00 0.00 N ATOM 487 CD2 HIS A 33 2.735 1.419 -1.898 1.00 0.00 C ATOM 488 CE1 HIS A 33 3.868 0.433 -0.301 1.00 0.00 C ATOM 489 NE2 HIS A 33 2.741 0.391 -0.989 1.00 0.00 N ATOM 0 H HIS A 33 2.720 4.625 -1.263 1.00 0.00 H new ATOM 0 HA HIS A 33 5.319 4.058 -0.659 1.00 0.00 H new ATOM 0 HB2 HIS A 33 3.689 3.642 -3.182 1.00 0.00 H new ATOM 0 HB3 HIS A 33 5.317 3.010 -3.030 1.00 0.00 H new ATOM 0 HD1 HIS A 33 5.503 1.725 -0.384 1.00 0.00 H new ATOM 0 HD2 HIS A 33 1.949 1.646 -2.603 1.00 0.00 H new ATOM 0 HE1 HIS A 33 4.155 -0.250 0.485 1.00 0.00 H new ATOM 497 N GLU A 34 5.159 6.179 -3.195 1.00 0.00 N ATOM 498 CA GLU A 34 5.934 7.152 -3.956 1.00 0.00 C ATOM 499 C GLU A 34 6.526 8.216 -3.036 1.00 0.00 C ATOM 500 O GLU A 34 7.727 8.479 -3.065 1.00 0.00 O ATOM 501 CB GLU A 34 5.058 7.814 -5.022 1.00 0.00 C ATOM 502 CG GLU A 34 4.753 6.911 -6.205 1.00 0.00 C ATOM 503 CD GLU A 34 5.931 6.769 -7.150 1.00 0.00 C ATOM 504 OE1 GLU A 34 6.827 5.949 -6.862 1.00 0.00 O ATOM 505 OE2 GLU A 34 5.956 7.478 -8.177 1.00 0.00 O ATOM 0 H GLU A 34 4.174 6.128 -3.454 1.00 0.00 H new ATOM 0 HA GLU A 34 6.752 6.623 -4.445 1.00 0.00 H new ATOM 0 HB2 GLU A 34 4.120 8.129 -4.565 1.00 0.00 H new ATOM 0 HB3 GLU A 34 5.556 8.714 -5.382 1.00 0.00 H new ATOM 0 HG2 GLU A 34 4.464 5.925 -5.840 1.00 0.00 H new ATOM 0 HG3 GLU A 34 3.899 7.311 -6.752 1.00 0.00 H new ATOM 512 N GLY A 35 5.672 8.826 -2.220 1.00 0.00 N ATOM 513 CA GLY A 35 6.127 9.855 -1.303 1.00 0.00 C ATOM 514 C GLY A 35 5.268 11.102 -1.358 1.00 0.00 C ATOM 515 O GLY A 35 5.777 12.208 -1.536 1.00 0.00 O ATOM 0 H GLY A 35 4.673 8.626 -2.178 1.00 0.00 H new ATOM 0 HA2 GLY A 35 6.123 9.460 -0.287 1.00 0.00 H new ATOM 0 HA3 GLY A 35 7.158 10.117 -1.539 1.00 0.00 H new ATOM 519 N VAL A 36 3.959 10.924 -1.206 1.00 0.00 N ATOM 520 CA VAL A 36 3.026 12.045 -1.239 1.00 0.00 C ATOM 521 C VAL A 36 2.287 12.184 0.086 1.00 0.00 C ATOM 522 O VAL A 36 1.934 11.190 0.721 1.00 0.00 O ATOM 523 CB VAL A 36 1.998 11.884 -2.374 1.00 0.00 C ATOM 524 CG1 VAL A 36 1.037 13.064 -2.395 1.00 0.00 C ATOM 525 CG2 VAL A 36 2.702 11.736 -3.714 1.00 0.00 C ATOM 0 H VAL A 36 3.521 10.015 -1.059 1.00 0.00 H new ATOM 0 HA VAL A 36 3.616 12.944 -1.417 1.00 0.00 H new ATOM 0 HB VAL A 36 1.420 10.978 -2.191 1.00 0.00 H new ATOM 0 HG11 VAL A 36 0.318 12.933 -3.203 1.00 0.00 H new ATOM 0 HG12 VAL A 36 0.508 13.119 -1.444 1.00 0.00 H new ATOM 0 HG13 VAL A 36 1.596 13.986 -2.553 1.00 0.00 H new ATOM 0 HG21 VAL A 36 1.960 11.623 -4.504 1.00 0.00 H new ATOM 0 HG22 VAL A 36 3.306 12.622 -3.907 1.00 0.00 H new ATOM 0 HG23 VAL A 36 3.345 10.856 -3.692 1.00 0.00 H new