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 82:sc= -0.023 USER MOD Set 1.2: A 15 CYS SG : rot -58:sc= -0.594 USER MOD Set 1.3: A 29 HIS : no HD1:sc= -1.14 K(o=-3.7,f=-11!) USER MOD Set 1.4: A 33 HIS : no HE2:sc= -1.97! X(o=-3.7!,f=-4.2) USER MOD Single : A 10 MET CE :methyl -145:sc= -7.53! (180deg=-11.5!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot -15:sc= -3.77! USER MOD Single : A 18 TYR OH : rot 158:sc= -0.801 USER MOD Single : A 27 GLN : amide:sc= -0.0226 X(o=-0.023,f=-0.23) USER MOD ----------------------------------------------------------------- ATOM 100 N MET A 10 -7.031 -7.515 -3.570 1.00 0.00 N ATOM 101 CA MET A 10 -6.274 -6.595 -4.411 1.00 0.00 C ATOM 102 C MET A 10 -4.817 -6.523 -3.964 1.00 0.00 C ATOM 103 O MET A 10 -4.520 -6.105 -2.845 1.00 0.00 O ATOM 104 CB MET A 10 -6.901 -5.200 -4.372 1.00 0.00 C ATOM 105 CG MET A 10 -6.703 -4.409 -5.655 1.00 0.00 C ATOM 106 SD MET A 10 -4.966 -4.243 -6.107 1.00 0.00 S ATOM 107 CE MET A 10 -4.275 -3.618 -4.577 1.00 0.00 C ATOM 0 HA MET A 10 -6.304 -6.970 -5.434 1.00 0.00 H new ATOM 0 HB2 MET A 10 -7.969 -5.296 -4.175 1.00 0.00 H new ATOM 0 HB3 MET A 10 -6.472 -4.641 -3.540 1.00 0.00 H new ATOM 0 HG2 MET A 10 -7.240 -4.900 -6.466 1.00 0.00 H new ATOM 0 HG3 MET A 10 -7.140 -3.417 -5.537 1.00 0.00 H new ATOM 0 HE1 MET A 10 -3.471 -2.917 -4.801 1.00 0.00 H new ATOM 0 HE2 MET A 10 -5.053 -3.109 -4.008 1.00 0.00 H new ATOM 0 HE3 MET A 10 -3.880 -4.448 -3.990 1.00 0.00 H new ATOM 117 N LYS A 11 -3.912 -6.934 -4.846 1.00 0.00 N ATOM 118 CA LYS A 11 -2.486 -6.915 -4.543 1.00 0.00 C ATOM 119 C LYS A 11 -1.879 -5.553 -4.864 1.00 0.00 C ATOM 120 O LYS A 11 -1.948 -5.084 -6.001 1.00 0.00 O ATOM 121 CB LYS A 11 -1.761 -8.007 -5.333 1.00 0.00 C ATOM 122 CG LYS A 11 -0.387 -8.346 -4.783 1.00 0.00 C ATOM 123 CD LYS A 11 0.248 -9.500 -5.541 1.00 0.00 C ATOM 124 CE LYS A 11 1.654 -9.791 -5.037 1.00 0.00 C ATOM 125 NZ LYS A 11 2.662 -8.881 -5.649 1.00 0.00 N ATOM 0 H LYS A 11 -4.141 -7.284 -5.776 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.365 -7.105 -3.477 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.374 -8.908 -5.337 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.659 -7.686 -6.370 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.258 -7.469 -4.846 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.470 -8.605 -3.727 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.370 -10.391 -5.433 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.283 -9.263 -6.604 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.680 -9.685 -3.952 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.914 -10.825 -5.263 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 3.607 -9.111 -5.280 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.655 -9.000 -6.682 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.429 -7.895 -5.413 1.00 0.00 H new ATOM 139 N CYS A 12 -1.283 -4.923 -3.857 1.00 0.00 N ATOM 140 CA CYS A 12 -0.663 -3.616 -4.032 1.00 0.00 C ATOM 141 C CYS A 12 0.470 -3.683 -5.052 1.00 0.00 C ATOM 142 O CYS A 12 1.307 -4.586 -5.029 1.00 0.00 O ATOM 143 CB CYS A 12 -0.130 -3.098 -2.695 1.00 0.00 C ATOM 144 SG CYS A 12 0.480 -1.382 -2.752 1.00 0.00 S ATOM 0 H CYS A 12 -1.217 -5.297 -2.911 1.00 0.00 H new ATOM 0 HA CYS A 12 -1.423 -2.928 -4.404 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.922 -3.166 -1.949 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.678 -3.749 -2.362 1.00 0.00 H new ATOM 0 HG CYS A 12 -0.523 -0.561 -2.648 1.00 0.00 H new ATOM 149 N PRO A 13 0.500 -2.705 -5.970 1.00 0.00 N ATOM 150 CA PRO A 13 1.525 -2.631 -7.015 1.00 0.00 C ATOM 151 C PRO A 13 2.899 -2.280 -6.455 1.00 0.00 C ATOM 152 O PRO A 13 3.892 -2.268 -7.182 1.00 0.00 O ATOM 153 CB PRO A 13 1.019 -1.512 -7.929 1.00 0.00 C ATOM 154 CG PRO A 13 0.166 -0.662 -7.052 1.00 0.00 C ATOM 155 CD PRO A 13 -0.466 -1.597 -6.058 1.00 0.00 C ATOM 0 HA PRO A 13 1.660 -3.586 -7.522 1.00 0.00 H new ATOM 0 HB2 PRO A 13 1.846 -0.941 -8.350 1.00 0.00 H new ATOM 0 HB3 PRO A 13 0.449 -1.913 -8.767 1.00 0.00 H new ATOM 0 HG2 PRO A 13 0.761 0.099 -6.548 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -0.593 -0.139 -7.634 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -0.614 -1.116 -5.091 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -1.443 -1.942 -6.396 1.00 0.00 H new ATOM 163 N TYR A 14 2.949 -1.994 -5.158 1.00 0.00 N ATOM 164 CA TYR A 14 4.201 -1.641 -4.501 1.00 0.00 C ATOM 165 C TYR A 14 4.579 -2.682 -3.452 1.00 0.00 C ATOM 166 O TYR A 14 5.702 -3.188 -3.438 1.00 0.00 O ATOM 167 CB TYR A 14 4.088 -0.262 -3.849 1.00 0.00 C ATOM 168 CG TYR A 14 4.079 0.878 -4.842 1.00 0.00 C ATOM 169 CD1 TYR A 14 2.890 1.322 -5.409 1.00 0.00 C ATOM 170 CD2 TYR A 14 5.258 1.512 -5.214 1.00 0.00 C ATOM 171 CE1 TYR A 14 2.877 2.363 -6.317 1.00 0.00 C ATOM 172 CE2 TYR A 14 5.254 2.555 -6.120 1.00 0.00 C ATOM 173 CZ TYR A 14 4.061 2.976 -6.669 1.00 0.00 C ATOM 174 OH TYR A 14 4.053 4.014 -7.573 1.00 0.00 O ATOM 0 H TYR A 14 2.136 -2.000 -4.542 1.00 0.00 H new ATOM 0 HA TYR A 14 4.984 -1.615 -5.259 1.00 0.00 H new ATOM 0 HB2 TYR A 14 3.174 -0.223 -3.256 1.00 0.00 H new ATOM 0 HB3 TYR A 14 4.921 -0.126 -3.160 1.00 0.00 H new ATOM 0 HD1 TYR A 14 1.961 0.845 -5.135 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.194 1.184 -4.787 1.00 0.00 H new ATOM 0 HE1 TYR A 14 1.944 2.695 -6.749 1.00 0.00 H new ATOM 0 HE2 TYR A 14 6.180 3.038 -6.397 1.00 0.00 H new ATOM 0 HH TYR A 14 3.193 4.033 -8.042 1.00 0.00 H new ATOM 184 N CYS A 15 3.632 -2.999 -2.575 1.00 0.00 N ATOM 185 CA CYS A 15 3.863 -3.980 -1.522 1.00 0.00 C ATOM 186 C CYS A 15 3.037 -5.241 -1.762 1.00 0.00 C ATOM 187 O CYS A 15 2.370 -5.372 -2.788 1.00 0.00 O ATOM 188 CB CYS A 15 3.517 -3.384 -0.156 1.00 0.00 C ATOM 189 SG CYS A 15 1.736 -3.100 0.102 1.00 0.00 S ATOM 0 H CYS A 15 2.697 -2.590 -2.573 1.00 0.00 H new ATOM 0 HA CYS A 15 4.919 -4.250 -1.537 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.884 -4.052 0.623 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.045 -2.438 -0.040 1.00 0.00 H new ATOM 0 HG CYS A 15 1.284 -2.310 -0.826 1.00 0.00 H new ATOM 194 N ASP A 16 3.088 -6.165 -0.810 1.00 0.00 N ATOM 195 CA ASP A 16 2.344 -7.415 -0.917 1.00 0.00 C ATOM 196 C ASP A 16 1.003 -7.312 -0.198 1.00 0.00 C ATOM 197 O ASP A 16 0.042 -7.996 -0.553 1.00 0.00 O ATOM 198 CB ASP A 16 3.161 -8.571 -0.336 1.00 0.00 C ATOM 199 CG ASP A 16 3.153 -8.581 1.180 1.00 0.00 C ATOM 200 OD1 ASP A 16 2.090 -8.873 1.766 1.00 0.00 O ATOM 201 OD2 ASP A 16 4.211 -8.297 1.780 1.00 0.00 O ATOM 0 H ASP A 16 3.637 -6.073 0.045 1.00 0.00 H new ATOM 0 HA ASP A 16 2.156 -7.608 -1.973 1.00 0.00 H new ATOM 0 HB2 ASP A 16 2.762 -9.516 -0.705 1.00 0.00 H new ATOM 0 HB3 ASP A 16 4.189 -8.500 -0.691 1.00 0.00 H new ATOM 206 N PHE A 17 0.945 -6.455 0.816 1.00 0.00 N ATOM 207 CA PHE A 17 -0.279 -6.264 1.587 1.00 0.00 C ATOM 208 C PHE A 17 -1.479 -6.078 0.664 1.00 0.00 C ATOM 209 O PHE A 17 -1.531 -5.131 -0.122 1.00 0.00 O ATOM 210 CB PHE A 17 -0.140 -5.054 2.512 1.00 0.00 C ATOM 211 CG PHE A 17 0.516 -5.375 3.825 1.00 0.00 C ATOM 212 CD1 PHE A 17 -0.198 -5.994 4.838 1.00 0.00 C ATOM 213 CD2 PHE A 17 1.847 -5.058 4.045 1.00 0.00 C ATOM 214 CE1 PHE A 17 0.403 -6.290 6.047 1.00 0.00 C ATOM 215 CE2 PHE A 17 2.453 -5.352 5.252 1.00 0.00 C ATOM 216 CZ PHE A 17 1.731 -5.970 6.254 1.00 0.00 C ATOM 0 H PHE A 17 1.731 -5.882 1.123 1.00 0.00 H new ATOM 0 HA PHE A 17 -0.442 -7.157 2.191 1.00 0.00 H new ATOM 0 HB2 PHE A 17 0.440 -4.283 2.004 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -1.129 -4.636 2.702 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -1.236 -6.248 4.681 1.00 0.00 H new ATOM 0 HD2 PHE A 17 2.417 -4.576 3.265 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.165 -6.771 6.829 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.491 -5.099 5.411 1.00 0.00 H new ATOM 0 HZ PHE A 17 2.203 -6.203 7.197 1.00 0.00 H new ATOM 226 N TYR A 18 -2.442 -6.988 0.765 1.00 0.00 N ATOM 227 CA TYR A 18 -3.641 -6.927 -0.062 1.00 0.00 C ATOM 228 C TYR A 18 -4.717 -6.072 0.601 1.00 0.00 C ATOM 229 O TYR A 18 -4.630 -5.753 1.787 1.00 0.00 O ATOM 230 CB TYR A 18 -4.180 -8.335 -0.321 1.00 0.00 C ATOM 231 CG TYR A 18 -3.264 -9.186 -1.172 1.00 0.00 C ATOM 232 CD1 TYR A 18 -2.074 -9.687 -0.659 1.00 0.00 C ATOM 233 CD2 TYR A 18 -3.589 -9.488 -2.489 1.00 0.00 C ATOM 234 CE1 TYR A 18 -1.234 -10.465 -1.432 1.00 0.00 C ATOM 235 CE2 TYR A 18 -2.756 -10.267 -3.269 1.00 0.00 C ATOM 236 CZ TYR A 18 -1.580 -10.752 -2.736 1.00 0.00 C ATOM 237 OH TYR A 18 -0.746 -11.527 -3.511 1.00 0.00 O ATOM 0 H TYR A 18 -2.415 -7.776 1.412 1.00 0.00 H new ATOM 0 HA TYR A 18 -3.372 -6.468 -1.013 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -4.343 -8.834 0.634 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -5.151 -8.259 -0.811 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -1.801 -9.464 0.362 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -4.508 -9.107 -2.910 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -0.312 -10.846 -1.018 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -3.024 -10.495 -4.290 1.00 0.00 H new ATOM 0 HH TYR A 18 -1.258 -11.925 -4.245 1.00 0.00 H new ATOM 247 N PHE A 19 -5.733 -5.706 -0.173 1.00 0.00 N ATOM 248 CA PHE A 19 -6.828 -4.888 0.337 1.00 0.00 C ATOM 249 C PHE A 19 -8.162 -5.615 0.194 1.00 0.00 C ATOM 250 O PHE A 19 -8.307 -6.511 -0.637 1.00 0.00 O ATOM 251 CB PHE A 19 -6.881 -3.550 -0.403 1.00 0.00 C ATOM 252 CG PHE A 19 -6.023 -2.486 0.220 1.00 0.00 C ATOM 253 CD1 PHE A 19 -4.660 -2.446 -0.025 1.00 0.00 C ATOM 254 CD2 PHE A 19 -6.580 -1.527 1.050 1.00 0.00 C ATOM 255 CE1 PHE A 19 -3.867 -1.468 0.547 1.00 0.00 C ATOM 256 CE2 PHE A 19 -5.793 -0.546 1.624 1.00 0.00 C ATOM 257 CZ PHE A 19 -4.435 -0.517 1.373 1.00 0.00 C ATOM 0 H PHE A 19 -5.821 -5.963 -1.156 1.00 0.00 H new ATOM 0 HA PHE A 19 -6.647 -4.702 1.396 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -6.565 -3.702 -1.435 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -7.913 -3.201 -0.434 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -4.212 -3.187 -0.670 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -7.641 -1.546 1.251 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -2.806 -1.448 0.348 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -6.240 0.197 2.268 1.00 0.00 H new ATOM 0 HZ PHE A 19 -3.818 0.248 1.822 1.00 0.00 H new ATOM 338 N ASP A 25 -9.556 4.388 -0.209 1.00 0.00 N ATOM 339 CA ASP A 25 -8.750 3.778 0.842 1.00 0.00 C ATOM 340 C ASP A 25 -7.428 3.262 0.283 1.00 0.00 C ATOM 341 O ASP A 25 -6.368 3.464 0.877 1.00 0.00 O ATOM 342 CB ASP A 25 -9.519 2.634 1.505 1.00 0.00 C ATOM 343 CG ASP A 25 -9.757 1.472 0.561 1.00 0.00 C ATOM 344 OD1 ASP A 25 -10.764 1.504 -0.178 1.00 0.00 O ATOM 345 OD2 ASP A 25 -8.936 0.532 0.559 1.00 0.00 O ATOM 0 HA ASP A 25 -8.534 4.542 1.589 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -8.964 2.283 2.375 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -10.477 3.006 1.867 1.00 0.00 H new ATOM 350 N LEU A 26 -7.497 2.592 -0.863 1.00 0.00 N ATOM 351 CA LEU A 26 -6.305 2.045 -1.502 1.00 0.00 C ATOM 352 C LEU A 26 -5.468 3.154 -2.133 1.00 0.00 C ATOM 353 O LEU A 26 -4.254 3.212 -1.941 1.00 0.00 O ATOM 354 CB LEU A 26 -6.699 1.020 -2.567 1.00 0.00 C ATOM 355 CG LEU A 26 -5.552 0.429 -3.387 1.00 0.00 C ATOM 356 CD1 LEU A 26 -4.618 -0.375 -2.497 1.00 0.00 C ATOM 357 CD2 LEU A 26 -6.094 -0.436 -4.516 1.00 0.00 C ATOM 0 H LEU A 26 -8.365 2.415 -1.368 1.00 0.00 H new ATOM 0 HA LEU A 26 -5.705 1.553 -0.736 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -7.228 0.202 -2.077 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -7.404 1.491 -3.252 1.00 0.00 H new ATOM 0 HG LEU A 26 -4.984 1.249 -3.826 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -3.808 -0.788 -3.098 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -4.203 0.273 -1.725 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -5.172 -1.188 -2.028 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -5.264 -0.848 -5.089 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -6.686 -1.250 -4.098 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -6.721 0.170 -5.170 1.00 0.00 H new ATOM 369 N GLN A 27 -6.126 4.031 -2.883 1.00 0.00 N ATOM 370 CA GLN A 27 -5.442 5.139 -3.540 1.00 0.00 C ATOM 371 C GLN A 27 -4.359 5.721 -2.639 1.00 0.00 C ATOM 372 O GLN A 27 -3.181 5.738 -2.999 1.00 0.00 O ATOM 373 CB GLN A 27 -6.444 6.229 -3.923 1.00 0.00 C ATOM 374 CG GLN A 27 -7.078 6.020 -5.289 1.00 0.00 C ATOM 375 CD GLN A 27 -8.204 5.006 -5.260 1.00 0.00 C ATOM 376 OE1 GLN A 27 -7.968 3.798 -5.294 1.00 0.00 O ATOM 377 NE2 GLN A 27 -9.438 5.492 -5.198 1.00 0.00 N ATOM 0 H GLN A 27 -7.131 3.996 -3.051 1.00 0.00 H new ATOM 0 HA GLN A 27 -4.969 4.756 -4.444 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -7.230 6.269 -3.169 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -5.940 7.195 -3.910 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -7.461 6.972 -5.657 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -6.314 5.689 -5.993 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -9.588 6.501 -5.172 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -10.236 4.857 -5.177 1.00 0.00 H new ATOM 386 N ARG A 28 -4.764 6.197 -1.466 1.00 0.00 N ATOM 387 CA ARG A 28 -3.828 6.781 -0.514 1.00 0.00 C ATOM 388 C ARG A 28 -2.686 5.815 -0.211 1.00 0.00 C ATOM 389 O ARG A 28 -1.512 6.178 -0.298 1.00 0.00 O ATOM 390 CB ARG A 28 -4.551 7.154 0.781 1.00 0.00 C ATOM 391 CG ARG A 28 -3.614 7.571 1.904 1.00 0.00 C ATOM 392 CD ARG A 28 -4.194 7.231 3.268 1.00 0.00 C ATOM 393 NE ARG A 28 -5.000 8.322 3.808 1.00 0.00 N ATOM 394 CZ ARG A 28 -5.954 8.151 4.717 1.00 0.00 C ATOM 395 NH1 ARG A 28 -6.218 6.939 5.185 1.00 0.00 N ATOM 396 NH2 ARG A 28 -6.645 9.194 5.159 1.00 0.00 N ATOM 0 H ARG A 28 -5.735 6.189 -1.152 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.409 7.682 -0.961 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -5.246 7.969 0.577 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -5.146 6.303 1.113 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -2.653 7.072 1.781 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -3.427 8.643 1.844 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -4.807 6.333 3.188 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -3.383 7.003 3.960 1.00 0.00 H new ATOM 0 HE ARG A 28 -4.821 9.267 3.469 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -5.688 6.135 4.847 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -6.951 6.810 5.883 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -6.444 10.128 4.801 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -7.377 9.062 5.857 1.00 0.00 H new ATOM 410 N HIS A 29 -3.038 4.584 0.145 1.00 0.00 N ATOM 411 CA HIS A 29 -2.043 3.565 0.460 1.00 0.00 C ATOM 412 C HIS A 29 -0.939 3.539 -0.592 1.00 0.00 C ATOM 413 O HIS A 29 0.243 3.660 -0.269 1.00 0.00 O ATOM 414 CB HIS A 29 -2.704 2.189 0.557 1.00 0.00 C ATOM 415 CG HIS A 29 -1.739 1.080 0.843 1.00 0.00 C ATOM 416 ND1 HIS A 29 -1.554 0.548 2.102 1.00 0.00 N ATOM 417 CD2 HIS A 29 -0.903 0.401 0.023 1.00 0.00 C ATOM 418 CE1 HIS A 29 -0.646 -0.409 2.044 1.00 0.00 C ATOM 419 NE2 HIS A 29 -0.235 -0.519 0.794 1.00 0.00 N ATOM 0 H HIS A 29 -4.005 4.268 0.223 1.00 0.00 H new ATOM 0 HA HIS A 29 -1.597 3.814 1.423 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -3.460 2.213 1.342 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -3.222 1.977 -0.378 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -0.783 0.554 -1.039 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -0.298 -1.001 2.878 1.00 0.00 H new ATOM 0 HE2 HIS A 29 0.465 -1.180 0.456 1.00 0.00 H new ATOM 427 N ILE A 30 -1.333 3.380 -1.851 1.00 0.00 N ATOM 428 CA ILE A 30 -0.376 3.339 -2.951 1.00 0.00 C ATOM 429 C ILE A 30 0.389 4.653 -3.063 1.00 0.00 C ATOM 430 O ILE A 30 1.609 4.688 -2.899 1.00 0.00 O ATOM 431 CB ILE A 30 -1.074 3.048 -4.293 1.00 0.00 C ATOM 432 CG1 ILE A 30 -1.766 1.684 -4.248 1.00 0.00 C ATOM 433 CG2 ILE A 30 -0.069 3.100 -5.434 1.00 0.00 C ATOM 434 CD1 ILE A 30 -2.587 1.382 -5.482 1.00 0.00 C ATOM 0 H ILE A 30 -2.307 3.278 -2.135 1.00 0.00 H new ATOM 0 HA ILE A 30 0.323 2.532 -2.732 1.00 0.00 H new ATOM 0 HB ILE A 30 -1.831 3.813 -4.465 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -1.012 0.907 -4.124 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -2.413 1.643 -3.372 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -0.577 2.892 -6.376 1.00 0.00 H new ATOM 0 HG22 ILE A 30 0.383 4.091 -5.476 1.00 0.00 H new ATOM 0 HG23 ILE A 30 0.708 2.354 -5.269 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -3.048 0.400 -5.381 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -3.364 2.138 -5.596 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -1.941 1.391 -6.360 1.00 0.00 H new ATOM 446 N TRP A 31 -0.335 5.731 -3.341 1.00 0.00 N ATOM 447 CA TRP A 31 0.277 7.048 -3.474 1.00 0.00 C ATOM 448 C TRP A 31 1.363 7.252 -2.423 1.00 0.00 C ATOM 449 O TRP A 31 2.420 7.814 -2.711 1.00 0.00 O ATOM 450 CB TRP A 31 -0.786 8.141 -3.345 1.00 0.00 C ATOM 451 CG TRP A 31 -1.438 8.492 -4.648 1.00 0.00 C ATOM 452 CD1 TRP A 31 -0.843 8.536 -5.877 1.00 0.00 C ATOM 453 CD2 TRP A 31 -2.809 8.849 -4.851 1.00 0.00 C ATOM 454 NE1 TRP A 31 -1.762 8.899 -6.831 1.00 0.00 N ATOM 455 CE2 TRP A 31 -2.976 9.096 -6.228 1.00 0.00 C ATOM 456 CE3 TRP A 31 -3.913 8.982 -4.005 1.00 0.00 C ATOM 457 CZ2 TRP A 31 -4.201 9.469 -6.774 1.00 0.00 C ATOM 458 CZ3 TRP A 31 -5.128 9.353 -4.548 1.00 0.00 C ATOM 459 CH2 TRP A 31 -5.265 9.593 -5.922 1.00 0.00 C ATOM 0 H TRP A 31 -1.346 5.719 -3.479 1.00 0.00 H new ATOM 0 HA TRP A 31 0.736 7.111 -4.461 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -1.551 7.813 -2.641 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -0.328 9.036 -2.924 1.00 0.00 H new ATOM 0 HD1 TRP A 31 0.197 8.318 -6.070 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -1.571 9.005 -7.827 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -3.818 8.798 -2.945 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -4.308 9.654 -7.833 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -5.987 9.460 -3.902 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -6.228 9.881 -6.316 1.00 0.00 H new ATOM 470 N ALA A 32 1.096 6.793 -1.205 1.00 0.00 N ATOM 471 CA ALA A 32 2.053 6.923 -0.113 1.00 0.00 C ATOM 472 C ALA A 32 3.393 6.293 -0.479 1.00 0.00 C ATOM 473 O ALA A 32 4.448 6.897 -0.284 1.00 0.00 O ATOM 474 CB ALA A 32 1.497 6.289 1.153 1.00 0.00 C ATOM 0 H ALA A 32 0.225 6.328 -0.949 1.00 0.00 H new ATOM 0 HA ALA A 32 2.219 7.985 0.068 1.00 0.00 H new ATOM 0 HB1 ALA A 32 2.222 6.393 1.961 1.00 0.00 H new ATOM 0 HB2 ALA A 32 0.569 6.787 1.432 1.00 0.00 H new ATOM 0 HB3 ALA A 32 1.302 5.232 0.975 1.00 0.00 H new ATOM 480 N HIS A 33 3.344 5.075 -1.009 1.00 0.00 N ATOM 481 CA HIS A 33 4.554 4.362 -1.402 1.00 0.00 C ATOM 482 C HIS A 33 5.477 5.266 -2.214 1.00 0.00 C ATOM 483 O HIS A 33 6.699 5.199 -2.084 1.00 0.00 O ATOM 484 CB HIS A 33 4.198 3.116 -2.213 1.00 0.00 C ATOM 485 CG HIS A 33 3.780 1.952 -1.369 1.00 0.00 C ATOM 486 ND1 HIS A 33 4.584 1.403 -0.392 1.00 0.00 N ATOM 487 CD2 HIS A 33 2.634 1.232 -1.359 1.00 0.00 C ATOM 488 CE1 HIS A 33 3.951 0.395 0.181 1.00 0.00 C ATOM 489 NE2 HIS A 33 2.765 0.271 -0.388 1.00 0.00 N ATOM 0 H HIS A 33 2.479 4.561 -1.176 1.00 0.00 H new ATOM 0 HA HIS A 33 5.077 4.058 -0.495 1.00 0.00 H new ATOM 0 HB2 HIS A 33 3.392 3.361 -2.905 1.00 0.00 H new ATOM 0 HB3 HIS A 33 5.059 2.827 -2.816 1.00 0.00 H new ATOM 0 HD1 HIS A 33 5.521 1.725 -0.150 1.00 0.00 H new ATOM 0 HD2 HIS A 33 1.776 1.385 -1.997 1.00 0.00 H new ATOM 0 HE1 HIS A 33 4.337 -0.222 0.979 1.00 0.00 H new ATOM 497 N GLU A 34 4.883 6.110 -3.053 1.00 0.00 N ATOM 498 CA GLU A 34 5.653 7.025 -3.887 1.00 0.00 C ATOM 499 C GLU A 34 5.997 8.300 -3.121 1.00 0.00 C ATOM 500 O GLU A 34 5.958 9.398 -3.674 1.00 0.00 O ATOM 501 CB GLU A 34 4.871 7.375 -5.155 1.00 0.00 C ATOM 502 CG GLU A 34 4.424 6.158 -5.949 1.00 0.00 C ATOM 503 CD GLU A 34 3.535 6.522 -7.122 1.00 0.00 C ATOM 504 OE1 GLU A 34 4.038 7.156 -8.074 1.00 0.00 O ATOM 505 OE2 GLU A 34 2.337 6.173 -7.089 1.00 0.00 O ATOM 0 H GLU A 34 3.872 6.179 -3.173 1.00 0.00 H new ATOM 0 HA GLU A 34 6.581 6.527 -4.167 1.00 0.00 H new ATOM 0 HB2 GLU A 34 3.994 7.962 -4.881 1.00 0.00 H new ATOM 0 HB3 GLU A 34 5.491 8.006 -5.792 1.00 0.00 H new ATOM 0 HG2 GLU A 34 5.302 5.625 -6.315 1.00 0.00 H new ATOM 0 HG3 GLU A 34 3.888 5.475 -5.290 1.00 0.00 H new ATOM 512 N GLY A 35 6.335 8.144 -1.845 1.00 0.00 N ATOM 513 CA GLY A 35 6.681 9.289 -1.024 1.00 0.00 C ATOM 514 C GLY A 35 5.695 10.430 -1.175 1.00 0.00 C ATOM 515 O GLY A 35 6.073 11.544 -1.537 1.00 0.00 O ATOM 0 H GLY A 35 6.375 7.245 -1.365 1.00 0.00 H new ATOM 0 HA2 GLY A 35 6.721 8.984 0.022 1.00 0.00 H new ATOM 0 HA3 GLY A 35 7.678 9.637 -1.293 1.00 0.00 H new ATOM 519 N VAL A 36 4.424 10.152 -0.899 1.00 0.00 N ATOM 520 CA VAL A 36 3.380 11.164 -1.007 1.00 0.00 C ATOM 521 C VAL A 36 2.490 11.169 0.231 1.00 0.00 C ATOM 522 O VAL A 36 2.200 10.119 0.805 1.00 0.00 O ATOM 523 CB VAL A 36 2.505 10.937 -2.254 1.00 0.00 C ATOM 524 CG1 VAL A 36 1.390 11.969 -2.319 1.00 0.00 C ATOM 525 CG2 VAL A 36 3.355 10.978 -3.515 1.00 0.00 C ATOM 0 H VAL A 36 4.093 9.235 -0.599 1.00 0.00 H new ATOM 0 HA VAL A 36 3.881 12.128 -1.095 1.00 0.00 H new ATOM 0 HB VAL A 36 2.049 9.949 -2.182 1.00 0.00 H new ATOM 0 HG11 VAL A 36 0.782 11.793 -3.207 1.00 0.00 H new ATOM 0 HG12 VAL A 36 0.766 11.886 -1.429 1.00 0.00 H new ATOM 0 HG13 VAL A 36 1.822 12.969 -2.368 1.00 0.00 H new ATOM 0 HG21 VAL A 36 2.721 10.816 -4.387 1.00 0.00 H new ATOM 0 HG22 VAL A 36 3.840 11.951 -3.595 1.00 0.00 H new ATOM 0 HG23 VAL A 36 4.114 10.197 -3.468 1.00 0.00 H new