USER MOD reduce.3.24.130724 H: found=0, std=0, add=173, rem=0, adj=6 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 153:sc= 0.178 USER MOD Set 1.2: A 15 CYS SG : rot -58:sc= 0.0905 USER MOD Set 1.3: A 29 HIS : no HD1:sc= -4.25! C(o=-7.1!,f=-9.4!) USER MOD Set 1.4: A 33 HIS : no HD1:sc= -3.17! X(o=-7.1!,f=-7.1) USER MOD Single : A 10 MET CE :methyl -145:sc= -6.26! (180deg=-11.2!) USER MOD Single : A 11 LYS NZ :NH3+ -163:sc= -1.96! (180deg=-2.54!) USER MOD Single : A 14 TYR OH : rot 30:sc= -2.47 USER MOD Single : A 18 TYR OH : rot 180:sc= -0.733 USER MOD Single : A 27 GLN : amide:sc= -4.48! C(o=-4.5!,f=-4.6!) USER MOD ----------------------------------------------------------------- ATOM 100 N MET A 10 -7.313 -7.410 -3.842 1.00 0.00 N ATOM 101 CA MET A 10 -6.317 -7.006 -4.828 1.00 0.00 C ATOM 102 C MET A 10 -4.945 -6.845 -4.181 1.00 0.00 C ATOM 103 O MET A 10 -4.840 -6.557 -2.988 1.00 0.00 O ATOM 104 CB MET A 10 -6.735 -5.696 -5.499 1.00 0.00 C ATOM 105 CG MET A 10 -6.387 -4.460 -4.686 1.00 0.00 C ATOM 106 SD MET A 10 -4.691 -3.908 -4.952 1.00 0.00 S ATOM 107 CE MET A 10 -4.063 -3.925 -3.274 1.00 0.00 C ATOM 0 HA MET A 10 -6.252 -7.788 -5.584 1.00 0.00 H new ATOM 0 HB2 MET A 10 -6.253 -5.627 -6.474 1.00 0.00 H new ATOM 0 HB3 MET A 10 -7.811 -5.714 -5.675 1.00 0.00 H new ATOM 0 HG2 MET A 10 -7.072 -3.654 -4.947 1.00 0.00 H new ATOM 0 HG3 MET A 10 -6.534 -4.673 -3.627 1.00 0.00 H new ATOM 0 HE1 MET A 10 -3.357 -3.105 -3.141 1.00 0.00 H new ATOM 0 HE2 MET A 10 -4.891 -3.808 -2.575 1.00 0.00 H new ATOM 0 HE3 MET A 10 -3.558 -4.872 -3.084 1.00 0.00 H new ATOM 117 N LYS A 11 -3.896 -7.031 -4.974 1.00 0.00 N ATOM 118 CA LYS A 11 -2.530 -6.905 -4.480 1.00 0.00 C ATOM 119 C LYS A 11 -1.952 -5.536 -4.822 1.00 0.00 C ATOM 120 O LYS A 11 -2.113 -5.044 -5.939 1.00 0.00 O ATOM 121 CB LYS A 11 -1.647 -8.006 -5.073 1.00 0.00 C ATOM 122 CG LYS A 11 -0.167 -7.817 -4.790 1.00 0.00 C ATOM 123 CD LYS A 11 0.640 -9.036 -5.204 1.00 0.00 C ATOM 124 CE LYS A 11 0.514 -10.160 -4.186 1.00 0.00 C ATOM 125 NZ LYS A 11 1.207 -9.832 -2.910 1.00 0.00 N ATOM 0 H LYS A 11 -3.966 -7.270 -5.963 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.552 -7.010 -3.395 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.965 -8.969 -4.674 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.800 -8.042 -6.152 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.197 -6.940 -5.324 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.020 -7.626 -3.727 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.299 -9.386 -6.178 1.00 0.00 H new ATOM 0 HD3 LYS A 11 1.689 -8.759 -5.314 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -0.540 -10.354 -3.987 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.934 -11.076 -4.602 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 1.351 -10.703 -2.360 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.129 -9.397 -3.117 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 0.626 -9.167 -2.360 1.00 0.00 H new ATOM 139 N CYS A 12 -1.276 -4.926 -3.854 1.00 0.00 N ATOM 140 CA CYS A 12 -0.672 -3.614 -4.052 1.00 0.00 C ATOM 141 C CYS A 12 0.417 -3.672 -5.120 1.00 0.00 C ATOM 142 O CYS A 12 1.255 -4.573 -5.139 1.00 0.00 O ATOM 143 CB CYS A 12 -0.085 -3.095 -2.738 1.00 0.00 C ATOM 144 SG CYS A 12 0.574 -1.400 -2.835 1.00 0.00 S ATOM 0 H CYS A 12 -1.133 -5.320 -2.924 1.00 0.00 H new ATOM 0 HA CYS A 12 -1.451 -2.931 -4.389 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.857 -3.130 -1.969 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.713 -3.766 -2.419 1.00 0.00 H new ATOM 0 HG CYS A 12 0.516 -0.844 -1.661 1.00 0.00 H new ATOM 149 N PRO A 13 0.405 -2.687 -6.031 1.00 0.00 N ATOM 150 CA PRO A 13 1.384 -2.603 -7.118 1.00 0.00 C ATOM 151 C PRO A 13 2.781 -2.253 -6.615 1.00 0.00 C ATOM 152 O PRO A 13 3.759 -2.344 -7.356 1.00 0.00 O ATOM 153 CB PRO A 13 0.838 -1.479 -8.002 1.00 0.00 C ATOM 154 CG PRO A 13 0.022 -0.637 -7.083 1.00 0.00 C ATOM 155 CD PRO A 13 -0.566 -1.580 -6.069 1.00 0.00 C ATOM 0 HA PRO A 13 1.499 -3.555 -7.637 1.00 0.00 H new ATOM 0 HB2 PRO A 13 1.646 -0.903 -8.454 1.00 0.00 H new ATOM 0 HB3 PRO A 13 0.233 -1.875 -8.818 1.00 0.00 H new ATOM 0 HG2 PRO A 13 0.637 0.122 -6.599 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -0.762 -0.112 -7.628 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -0.673 -1.106 -5.094 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -1.556 -1.924 -6.367 1.00 0.00 H new ATOM 163 N TYR A 14 2.866 -1.853 -5.351 1.00 0.00 N ATOM 164 CA TYR A 14 4.142 -1.488 -4.749 1.00 0.00 C ATOM 165 C TYR A 14 4.595 -2.546 -3.747 1.00 0.00 C ATOM 166 O TYR A 14 5.750 -2.975 -3.758 1.00 0.00 O ATOM 167 CB TYR A 14 4.033 -0.128 -4.057 1.00 0.00 C ATOM 168 CG TYR A 14 4.015 1.040 -5.017 1.00 0.00 C ATOM 169 CD1 TYR A 14 2.820 1.506 -5.552 1.00 0.00 C ATOM 170 CD2 TYR A 14 5.192 1.677 -5.389 1.00 0.00 C ATOM 171 CE1 TYR A 14 2.799 2.572 -6.430 1.00 0.00 C ATOM 172 CE2 TYR A 14 5.180 2.745 -6.265 1.00 0.00 C ATOM 173 CZ TYR A 14 3.981 3.189 -6.783 1.00 0.00 C ATOM 174 OH TYR A 14 3.965 4.252 -7.657 1.00 0.00 O ATOM 0 H TYR A 14 2.066 -1.773 -4.724 1.00 0.00 H new ATOM 0 HA TYR A 14 4.885 -1.425 -5.544 1.00 0.00 H new ATOM 0 HB2 TYR A 14 3.124 -0.107 -3.456 1.00 0.00 H new ATOM 0 HB3 TYR A 14 4.872 -0.011 -3.371 1.00 0.00 H new ATOM 0 HD1 TYR A 14 1.892 1.027 -5.277 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.133 1.331 -4.986 1.00 0.00 H new ATOM 0 HE1 TYR A 14 1.862 2.921 -6.838 1.00 0.00 H new ATOM 0 HE2 TYR A 14 6.104 3.230 -6.543 1.00 0.00 H new ATOM 0 HH TYR A 14 3.119 4.738 -7.566 1.00 0.00 H new ATOM 184 N CYS A 15 3.677 -2.963 -2.882 1.00 0.00 N ATOM 185 CA CYS A 15 3.979 -3.971 -1.873 1.00 0.00 C ATOM 186 C CYS A 15 3.097 -5.203 -2.053 1.00 0.00 C ATOM 187 O CYS A 15 2.309 -5.282 -2.996 1.00 0.00 O ATOM 188 CB CYS A 15 3.785 -3.393 -0.470 1.00 0.00 C ATOM 189 SG CYS A 15 2.041 -3.151 -0.001 1.00 0.00 S ATOM 0 H CYS A 15 2.717 -2.618 -2.859 1.00 0.00 H new ATOM 0 HA CYS A 15 5.020 -4.270 -1.995 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.256 -4.058 0.254 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.303 -2.436 -0.408 1.00 0.00 H new ATOM 0 HG CYS A 15 1.465 -2.364 -0.861 1.00 0.00 H new ATOM 194 N ASP A 16 3.236 -6.162 -1.144 1.00 0.00 N ATOM 195 CA ASP A 16 2.452 -7.390 -1.202 1.00 0.00 C ATOM 196 C ASP A 16 1.322 -7.362 -0.177 1.00 0.00 C ATOM 197 O ASP A 16 0.996 -8.382 0.431 1.00 0.00 O ATOM 198 CB ASP A 16 3.348 -8.605 -0.958 1.00 0.00 C ATOM 199 CG ASP A 16 3.632 -8.829 0.514 1.00 0.00 C ATOM 200 OD1 ASP A 16 3.694 -7.833 1.264 1.00 0.00 O ATOM 201 OD2 ASP A 16 3.792 -10.001 0.916 1.00 0.00 O ATOM 0 H ASP A 16 3.884 -6.112 -0.358 1.00 0.00 H new ATOM 0 HA ASP A 16 2.014 -7.465 -2.197 1.00 0.00 H new ATOM 0 HB2 ASP A 16 2.871 -9.493 -1.372 1.00 0.00 H new ATOM 0 HB3 ASP A 16 4.290 -8.471 -1.490 1.00 0.00 H new ATOM 206 N PHE A 17 0.730 -6.187 0.011 1.00 0.00 N ATOM 207 CA PHE A 17 -0.361 -6.025 0.965 1.00 0.00 C ATOM 208 C PHE A 17 -1.701 -5.907 0.243 1.00 0.00 C ATOM 209 O PHE A 17 -1.872 -5.061 -0.636 1.00 0.00 O ATOM 210 CB PHE A 17 -0.127 -4.789 1.835 1.00 0.00 C ATOM 211 CG PHE A 17 -0.893 -4.812 3.127 1.00 0.00 C ATOM 212 CD1 PHE A 17 -2.265 -4.616 3.138 1.00 0.00 C ATOM 213 CD2 PHE A 17 -0.242 -5.030 4.330 1.00 0.00 C ATOM 214 CE1 PHE A 17 -2.972 -4.635 4.325 1.00 0.00 C ATOM 215 CE2 PHE A 17 -0.944 -5.051 5.521 1.00 0.00 C ATOM 216 CZ PHE A 17 -2.311 -4.854 5.518 1.00 0.00 C ATOM 0 H PHE A 17 0.987 -5.333 -0.484 1.00 0.00 H new ATOM 0 HA PHE A 17 -0.388 -6.909 1.602 1.00 0.00 H new ATOM 0 HB2 PHE A 17 0.937 -4.705 2.054 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -0.407 -3.899 1.271 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.787 -4.446 2.208 1.00 0.00 H new ATOM 0 HD2 PHE A 17 0.827 -5.185 4.338 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -4.041 -4.479 4.320 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -0.424 -5.221 6.452 1.00 0.00 H new ATOM 0 HZ PHE A 17 -2.862 -4.871 6.447 1.00 0.00 H new ATOM 226 N TYR A 18 -2.646 -6.760 0.620 1.00 0.00 N ATOM 227 CA TYR A 18 -3.969 -6.754 0.008 1.00 0.00 C ATOM 228 C TYR A 18 -4.893 -5.766 0.715 1.00 0.00 C ATOM 229 O TYR A 18 -4.878 -5.653 1.941 1.00 0.00 O ATOM 230 CB TYR A 18 -4.579 -8.156 0.047 1.00 0.00 C ATOM 231 CG TYR A 18 -3.971 -9.109 -0.958 1.00 0.00 C ATOM 232 CD1 TYR A 18 -2.601 -9.336 -0.988 1.00 0.00 C ATOM 233 CD2 TYR A 18 -4.767 -9.781 -1.878 1.00 0.00 C ATOM 234 CE1 TYR A 18 -2.041 -10.205 -1.905 1.00 0.00 C ATOM 235 CE2 TYR A 18 -4.216 -10.652 -2.797 1.00 0.00 C ATOM 236 CZ TYR A 18 -2.852 -10.861 -2.807 1.00 0.00 C ATOM 237 OH TYR A 18 -2.299 -11.727 -3.721 1.00 0.00 O ATOM 0 H TYR A 18 -2.521 -7.465 1.347 1.00 0.00 H new ATOM 0 HA TYR A 18 -3.859 -6.441 -1.030 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -4.455 -8.569 1.048 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -5.651 -8.082 -0.137 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -1.963 -8.825 -0.283 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -5.835 -9.619 -1.874 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -0.974 -10.370 -1.915 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -4.849 -11.167 -3.504 1.00 0.00 H new ATOM 0 HH TYR A 18 -3.007 -12.107 -4.282 1.00 0.00 H new ATOM 247 N PHE A 19 -5.695 -5.053 -0.068 1.00 0.00 N ATOM 248 CA PHE A 19 -6.626 -4.074 0.482 1.00 0.00 C ATOM 249 C PHE A 19 -8.062 -4.407 0.087 1.00 0.00 C ATOM 250 O PHE A 19 -8.367 -4.584 -1.092 1.00 0.00 O ATOM 251 CB PHE A 19 -6.265 -2.668 -0.002 1.00 0.00 C ATOM 252 CG PHE A 19 -5.208 -2.000 0.831 1.00 0.00 C ATOM 253 CD1 PHE A 19 -3.967 -2.591 1.003 1.00 0.00 C ATOM 254 CD2 PHE A 19 -5.457 -0.782 1.442 1.00 0.00 C ATOM 255 CE1 PHE A 19 -2.992 -1.979 1.768 1.00 0.00 C ATOM 256 CE2 PHE A 19 -4.486 -0.165 2.209 1.00 0.00 C ATOM 257 CZ PHE A 19 -3.253 -0.765 2.373 1.00 0.00 C ATOM 0 H PHE A 19 -5.719 -5.134 -1.084 1.00 0.00 H new ATOM 0 HA PHE A 19 -6.550 -4.108 1.569 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -5.920 -2.725 -1.034 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -7.163 -2.050 0.001 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -3.759 -3.541 0.534 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -6.420 -0.309 1.318 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -2.028 -2.449 1.893 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -4.692 0.785 2.679 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.494 -0.286 2.973 1.00 0.00 H new ATOM 338 N ASP A 25 -9.509 4.071 -0.211 1.00 0.00 N ATOM 339 CA ASP A 25 -8.644 3.603 0.866 1.00 0.00 C ATOM 340 C ASP A 25 -7.317 3.092 0.314 1.00 0.00 C ATOM 341 O ASP A 25 -6.248 3.435 0.821 1.00 0.00 O ATOM 342 CB ASP A 25 -9.339 2.498 1.663 1.00 0.00 C ATOM 343 CG ASP A 25 -10.667 2.947 2.240 1.00 0.00 C ATOM 344 OD1 ASP A 25 -11.577 3.271 1.450 1.00 0.00 O ATOM 345 OD2 ASP A 25 -10.795 2.976 3.483 1.00 0.00 O ATOM 0 HA ASP A 25 -8.441 4.445 1.528 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -9.500 1.635 1.017 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -8.686 2.173 2.473 1.00 0.00 H new ATOM 350 N LEU A 26 -7.392 2.270 -0.726 1.00 0.00 N ATOM 351 CA LEU A 26 -6.197 1.710 -1.347 1.00 0.00 C ATOM 352 C LEU A 26 -5.395 2.794 -2.060 1.00 0.00 C ATOM 353 O LEU A 26 -4.172 2.852 -1.942 1.00 0.00 O ATOM 354 CB LEU A 26 -6.580 0.608 -2.337 1.00 0.00 C ATOM 355 CG LEU A 26 -5.455 0.088 -3.231 1.00 0.00 C ATOM 356 CD1 LEU A 26 -4.331 -0.497 -2.389 1.00 0.00 C ATOM 357 CD2 LEU A 26 -5.986 -0.951 -4.208 1.00 0.00 C ATOM 0 H LEU A 26 -8.268 1.976 -1.158 1.00 0.00 H new ATOM 0 HA LEU A 26 -5.576 1.282 -0.560 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -6.988 -0.232 -1.775 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -7.380 0.983 -2.975 1.00 0.00 H new ATOM 0 HG LEU A 26 -5.056 0.926 -3.803 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -3.539 -0.862 -3.043 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -3.931 0.274 -1.730 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -4.717 -1.322 -1.790 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -5.171 -1.310 -4.836 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -6.412 -1.787 -3.654 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -6.756 -0.501 -4.835 1.00 0.00 H new ATOM 369 N GLN A 27 -6.094 3.650 -2.798 1.00 0.00 N ATOM 370 CA GLN A 27 -5.446 4.733 -3.529 1.00 0.00 C ATOM 371 C GLN A 27 -4.421 5.445 -2.652 1.00 0.00 C ATOM 372 O GLN A 27 -3.250 5.557 -3.016 1.00 0.00 O ATOM 373 CB GLN A 27 -6.489 5.734 -4.029 1.00 0.00 C ATOM 374 CG GLN A 27 -6.030 6.541 -5.233 1.00 0.00 C ATOM 375 CD GLN A 27 -7.166 7.287 -5.904 1.00 0.00 C ATOM 376 OE1 GLN A 27 -8.320 7.192 -5.484 1.00 0.00 O ATOM 377 NE2 GLN A 27 -6.846 8.034 -6.954 1.00 0.00 N ATOM 0 H GLN A 27 -7.108 3.615 -2.906 1.00 0.00 H new ATOM 0 HA GLN A 27 -4.927 4.301 -4.385 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -7.401 5.196 -4.289 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -6.742 6.418 -3.219 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -5.268 7.254 -4.918 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -5.562 5.873 -5.956 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -5.877 8.084 -7.268 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -7.569 8.558 -7.447 1.00 0.00 H new ATOM 386 N ARG A 28 -4.870 5.924 -1.497 1.00 0.00 N ATOM 387 CA ARG A 28 -3.991 6.627 -0.569 1.00 0.00 C ATOM 388 C ARG A 28 -2.794 5.760 -0.191 1.00 0.00 C ATOM 389 O ARG A 28 -1.649 6.211 -0.233 1.00 0.00 O ATOM 390 CB ARG A 28 -4.761 7.028 0.691 1.00 0.00 C ATOM 391 CG ARG A 28 -4.029 8.041 1.556 1.00 0.00 C ATOM 392 CD ARG A 28 -4.235 9.459 1.049 1.00 0.00 C ATOM 393 NE ARG A 28 -3.139 10.343 1.434 1.00 0.00 N ATOM 394 CZ ARG A 28 -3.070 10.961 2.608 1.00 0.00 C ATOM 395 NH1 ARG A 28 -4.029 10.792 3.507 1.00 0.00 N ATOM 396 NH2 ARG A 28 -2.039 11.750 2.885 1.00 0.00 N ATOM 0 H ARG A 28 -5.836 5.839 -1.181 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.625 7.526 -1.065 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -5.727 7.442 0.400 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -4.962 6.135 1.283 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -4.383 7.966 2.584 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -2.964 7.809 1.568 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -4.325 9.446 -0.037 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -5.173 9.852 1.442 1.00 0.00 H new ATOM 0 HE ARG A 28 -2.384 10.495 0.765 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -4.823 10.186 3.298 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -3.973 11.268 4.408 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -1.299 11.882 2.196 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -1.987 12.224 3.787 1.00 0.00 H new ATOM 410 N HIS A 29 -3.066 4.512 0.178 1.00 0.00 N ATOM 411 CA HIS A 29 -2.011 3.581 0.563 1.00 0.00 C ATOM 412 C HIS A 29 -0.924 3.521 -0.506 1.00 0.00 C ATOM 413 O HIS A 29 0.254 3.337 -0.196 1.00 0.00 O ATOM 414 CB HIS A 29 -2.593 2.186 0.795 1.00 0.00 C ATOM 415 CG HIS A 29 -1.555 1.109 0.866 1.00 0.00 C ATOM 416 ND1 HIS A 29 -0.606 1.043 1.864 1.00 0.00 N ATOM 417 CD2 HIS A 29 -1.321 0.050 0.056 1.00 0.00 C ATOM 418 CE1 HIS A 29 0.168 -0.009 1.664 1.00 0.00 C ATOM 419 NE2 HIS A 29 -0.245 -0.629 0.573 1.00 0.00 N ATOM 0 H HIS A 29 -4.008 4.122 0.218 1.00 0.00 H new ATOM 0 HA HIS A 29 -1.564 3.939 1.491 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -3.165 2.190 1.723 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -3.291 1.954 -0.009 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -1.877 -0.212 -0.832 1.00 0.00 H new ATOM 0 HE1 HIS A 29 0.997 -0.311 2.287 1.00 0.00 H new ATOM 0 HE2 HIS A 29 0.168 -1.474 0.179 1.00 0.00 H new ATOM 427 N ILE A 30 -1.326 3.676 -1.762 1.00 0.00 N ATOM 428 CA ILE A 30 -0.386 3.639 -2.875 1.00 0.00 C ATOM 429 C ILE A 30 0.346 4.969 -3.021 1.00 0.00 C ATOM 430 O ILE A 30 1.570 5.030 -2.910 1.00 0.00 O ATOM 431 CB ILE A 30 -1.096 3.308 -4.201 1.00 0.00 C ATOM 432 CG1 ILE A 30 -1.770 1.938 -4.116 1.00 0.00 C ATOM 433 CG2 ILE A 30 -0.105 3.346 -5.356 1.00 0.00 C ATOM 434 CD1 ILE A 30 -2.543 1.566 -5.363 1.00 0.00 C ATOM 0 H ILE A 30 -2.297 3.829 -2.035 1.00 0.00 H new ATOM 0 HA ILE A 30 0.335 2.853 -2.653 1.00 0.00 H new ATOM 0 HB ILE A 30 -1.865 4.059 -4.382 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -1.010 1.179 -3.930 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -2.447 1.928 -3.262 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -0.621 3.110 -6.286 1.00 0.00 H new ATOM 0 HG22 ILE A 30 0.333 4.341 -5.427 1.00 0.00 H new ATOM 0 HG23 ILE A 30 0.684 2.614 -5.183 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -2.994 0.582 -5.232 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -3.326 2.304 -5.539 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -1.866 1.544 -6.217 1.00 0.00 H new ATOM 446 N TRP A 31 -0.412 6.031 -3.268 1.00 0.00 N ATOM 447 CA TRP A 31 0.164 7.361 -3.427 1.00 0.00 C ATOM 448 C TRP A 31 1.250 7.612 -2.386 1.00 0.00 C ATOM 449 O TRP A 31 2.148 8.426 -2.597 1.00 0.00 O ATOM 450 CB TRP A 31 -0.926 8.428 -3.313 1.00 0.00 C ATOM 451 CG TRP A 31 -1.580 8.751 -4.622 1.00 0.00 C ATOM 452 CD1 TRP A 31 -0.997 8.731 -5.856 1.00 0.00 C ATOM 453 CD2 TRP A 31 -2.942 9.144 -4.825 1.00 0.00 C ATOM 454 NE1 TRP A 31 -1.915 9.088 -6.815 1.00 0.00 N ATOM 455 CE2 TRP A 31 -3.115 9.345 -6.208 1.00 0.00 C ATOM 456 CE3 TRP A 31 -4.032 9.343 -3.974 1.00 0.00 C ATOM 457 CZ2 TRP A 31 -4.334 9.737 -6.756 1.00 0.00 C ATOM 458 CZ3 TRP A 31 -5.241 9.731 -4.519 1.00 0.00 C ATOM 459 CH2 TRP A 31 -5.385 9.924 -5.899 1.00 0.00 C ATOM 0 H TRP A 31 -1.427 5.997 -3.363 1.00 0.00 H new ATOM 0 HA TRP A 31 0.616 7.418 -4.417 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -1.686 8.087 -2.610 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -0.492 9.338 -2.898 1.00 0.00 H new ATOM 0 HD1 TRP A 31 0.034 8.473 -6.050 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -1.732 9.151 -7.816 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -3.931 9.196 -2.909 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -4.446 9.888 -7.819 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -6.090 9.888 -3.870 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -6.344 10.226 -6.294 1.00 0.00 H new ATOM 470 N ALA A 32 1.161 6.907 -1.263 1.00 0.00 N ATOM 471 CA ALA A 32 2.137 7.052 -0.191 1.00 0.00 C ATOM 472 C ALA A 32 3.452 6.367 -0.549 1.00 0.00 C ATOM 473 O ALA A 32 4.529 6.935 -0.367 1.00 0.00 O ATOM 474 CB ALA A 32 1.582 6.487 1.109 1.00 0.00 C ATOM 0 H ALA A 32 0.423 6.230 -1.072 1.00 0.00 H new ATOM 0 HA ALA A 32 2.336 8.115 -0.056 1.00 0.00 H new ATOM 0 HB1 ALA A 32 2.322 6.602 1.901 1.00 0.00 H new ATOM 0 HB2 ALA A 32 0.673 7.024 1.381 1.00 0.00 H new ATOM 0 HB3 ALA A 32 1.353 5.430 0.978 1.00 0.00 H new ATOM 480 N HIS A 33 3.356 5.142 -1.058 1.00 0.00 N ATOM 481 CA HIS A 33 4.539 4.380 -1.441 1.00 0.00 C ATOM 482 C HIS A 33 5.553 5.271 -2.151 1.00 0.00 C ATOM 483 O HIS A 33 6.726 5.309 -1.779 1.00 0.00 O ATOM 484 CB HIS A 33 4.147 3.212 -2.347 1.00 0.00 C ATOM 485 CG HIS A 33 3.803 1.961 -1.597 1.00 0.00 C ATOM 486 ND1 HIS A 33 4.677 1.339 -0.730 1.00 0.00 N ATOM 487 CD2 HIS A 33 2.672 1.218 -1.586 1.00 0.00 C ATOM 488 CE1 HIS A 33 4.099 0.266 -0.220 1.00 0.00 C ATOM 489 NE2 HIS A 33 2.882 0.170 -0.723 1.00 0.00 N ATOM 0 H HIS A 33 2.472 4.657 -1.214 1.00 0.00 H new ATOM 0 HA HIS A 33 4.999 3.989 -0.533 1.00 0.00 H new ATOM 0 HB2 HIS A 33 3.293 3.507 -2.957 1.00 0.00 H new ATOM 0 HB3 HIS A 33 4.969 3.001 -3.031 1.00 0.00 H new ATOM 0 HD2 HIS A 33 1.772 1.413 -2.150 1.00 0.00 H new ATOM 0 HE1 HIS A 33 4.546 -0.416 0.488 1.00 0.00 H new ATOM 0 HE2 HIS A 33 2.207 -0.563 -0.506 1.00 0.00 H new ATOM 497 N GLU A 34 5.094 5.984 -3.174 1.00 0.00 N ATOM 498 CA GLU A 34 5.963 6.873 -3.937 1.00 0.00 C ATOM 499 C GLU A 34 6.494 8.001 -3.057 1.00 0.00 C ATOM 500 O GLU A 34 7.675 8.340 -3.109 1.00 0.00 O ATOM 501 CB GLU A 34 5.209 7.456 -5.134 1.00 0.00 C ATOM 502 CG GLU A 34 4.801 6.415 -6.162 1.00 0.00 C ATOM 503 CD GLU A 34 5.908 6.108 -7.153 1.00 0.00 C ATOM 504 OE1 GLU A 34 6.881 5.428 -6.765 1.00 0.00 O ATOM 505 OE2 GLU A 34 5.801 6.549 -8.316 1.00 0.00 O ATOM 0 H GLU A 34 4.126 5.964 -3.494 1.00 0.00 H new ATOM 0 HA GLU A 34 6.809 6.289 -4.300 1.00 0.00 H new ATOM 0 HB2 GLU A 34 4.317 7.969 -4.776 1.00 0.00 H new ATOM 0 HB3 GLU A 34 5.836 8.206 -5.617 1.00 0.00 H new ATOM 0 HG2 GLU A 34 4.513 5.497 -5.649 1.00 0.00 H new ATOM 0 HG3 GLU A 34 3.923 6.768 -6.702 1.00 0.00 H new ATOM 512 N GLY A 35 5.610 8.579 -2.249 1.00 0.00 N ATOM 513 CA GLY A 35 6.007 9.663 -1.369 1.00 0.00 C ATOM 514 C GLY A 35 5.089 10.865 -1.479 1.00 0.00 C ATOM 515 O GLY A 35 5.542 11.979 -1.742 1.00 0.00 O ATOM 0 H GLY A 35 4.626 8.316 -2.188 1.00 0.00 H new ATOM 0 HA2 GLY A 35 6.013 9.307 -0.339 1.00 0.00 H new ATOM 0 HA3 GLY A 35 7.027 9.965 -1.607 1.00 0.00 H new ATOM 519 N VAL A 36 3.795 10.639 -1.279 1.00 0.00 N ATOM 520 CA VAL A 36 2.811 11.711 -1.357 1.00 0.00 C ATOM 521 C VAL A 36 2.096 11.900 -0.024 1.00 0.00 C ATOM 522 O VAL A 36 1.852 10.938 0.705 1.00 0.00 O ATOM 523 CB VAL A 36 1.764 11.434 -2.453 1.00 0.00 C ATOM 524 CG1 VAL A 36 0.722 12.541 -2.489 1.00 0.00 C ATOM 525 CG2 VAL A 36 2.439 11.282 -3.808 1.00 0.00 C ATOM 0 H VAL A 36 3.404 9.722 -1.062 1.00 0.00 H new ATOM 0 HA VAL A 36 3.356 12.622 -1.606 1.00 0.00 H new ATOM 0 HB VAL A 36 1.257 10.498 -2.218 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -0.009 12.328 -3.269 1.00 0.00 H new ATOM 0 HG12 VAL A 36 0.217 12.597 -1.525 1.00 0.00 H new ATOM 0 HG13 VAL A 36 1.210 13.493 -2.699 1.00 0.00 H new ATOM 0 HG21 VAL A 36 1.685 11.087 -4.570 1.00 0.00 H new ATOM 0 HG22 VAL A 36 2.974 12.200 -4.053 1.00 0.00 H new ATOM 0 HG23 VAL A 36 3.143 10.450 -3.773 1.00 0.00 H new