USER MOD reduce.3.24.130724 H: found=0, std=0, add=151, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 149 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 141:sc= 1.81 USER MOD Set 1.2: A 15 CYS SG : rot -46:sc= 1.12 USER MOD Set 1.3: A 29 HIS : no HE2:sc= 0.829 K(o=3.5,f=-2.8) USER MOD Set 1.4: A 33 HIS : no HD1:sc= -0.288 K(o=3.5,f=-2.7!) USER MOD Set 2.1: A 11 LYS NZ :NH3+ -172:sc= 1.24 (180deg=1.14) USER MOD Set 2.2: A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 MET CE :methyl -160:sc= -0.0839 (180deg=-1.41) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 102 N MET A 10 -3.468 -5.789 -3.697 1.00 0.00 N ATOM 103 CA MET A 10 -2.391 -5.026 -4.336 1.00 0.00 C ATOM 104 C MET A 10 -1.078 -5.196 -3.554 1.00 0.00 C ATOM 105 O MET A 10 -1.124 -5.399 -2.337 1.00 0.00 O ATOM 106 CB MET A 10 -2.849 -3.564 -4.488 1.00 0.00 C ATOM 107 CG MET A 10 -2.469 -2.630 -3.331 1.00 0.00 C ATOM 108 SD MET A 10 -0.792 -1.938 -3.446 1.00 0.00 S ATOM 109 CE MET A 10 -0.143 -2.290 -1.790 1.00 0.00 C ATOM 0 HA MET A 10 -2.180 -5.403 -5.337 1.00 0.00 H new ATOM 0 HB2 MET A 10 -2.427 -3.163 -5.409 1.00 0.00 H new ATOM 0 HB3 MET A 10 -3.933 -3.551 -4.602 1.00 0.00 H new ATOM 0 HG2 MET A 10 -3.186 -1.810 -3.292 1.00 0.00 H new ATOM 0 HG3 MET A 10 -2.560 -3.178 -2.393 1.00 0.00 H new ATOM 0 HE1 MET A 10 0.706 -1.637 -1.586 1.00 0.00 H new ATOM 0 HE2 MET A 10 -0.923 -2.114 -1.049 1.00 0.00 H new ATOM 0 HE3 MET A 10 0.179 -3.330 -1.739 1.00 0.00 H new ATOM 119 N LYS A 11 0.076 -5.078 -4.224 1.00 0.00 N ATOM 120 CA LYS A 11 1.416 -5.092 -3.604 1.00 0.00 C ATOM 121 C LYS A 11 2.133 -3.746 -3.770 1.00 0.00 C ATOM 122 O LYS A 11 2.096 -3.153 -4.851 1.00 0.00 O ATOM 123 CB LYS A 11 2.247 -6.253 -4.171 1.00 0.00 C ATOM 124 CG LYS A 11 3.456 -6.542 -3.270 1.00 0.00 C ATOM 125 CD LYS A 11 4.255 -7.761 -3.742 1.00 0.00 C ATOM 126 CE LYS A 11 5.299 -8.071 -2.668 1.00 0.00 C ATOM 127 NZ LYS A 11 6.014 -9.345 -2.920 1.00 0.00 N ATOM 0 H LYS A 11 0.109 -4.967 -5.237 1.00 0.00 H new ATOM 0 HA LYS A 11 1.296 -5.249 -2.532 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.626 -7.145 -4.253 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.587 -6.007 -5.177 1.00 0.00 H new ATOM 0 HG2 LYS A 11 4.108 -5.669 -3.250 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.114 -6.708 -2.249 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.596 -8.616 -3.894 1.00 0.00 H new ATOM 0 HD3 LYS A 11 4.737 -7.556 -4.698 1.00 0.00 H new ATOM 0 HE2 LYS A 11 6.021 -7.256 -2.622 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.811 -8.119 -1.695 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 6.610 -9.577 -2.100 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 5.323 -10.107 -3.072 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 6.612 -9.246 -3.765 1.00 0.00 H new ATOM 141 N CYS A 12 2.789 -3.283 -2.704 1.00 0.00 N ATOM 142 CA CYS A 12 3.467 -1.987 -2.638 1.00 0.00 C ATOM 143 C CYS A 12 4.551 -1.835 -3.730 1.00 0.00 C ATOM 144 O CYS A 12 5.316 -2.778 -3.979 1.00 0.00 O ATOM 145 CB CYS A 12 4.037 -1.862 -1.222 1.00 0.00 C ATOM 146 SG CYS A 12 4.966 -0.309 -0.969 1.00 0.00 S ATOM 0 H CYS A 12 2.865 -3.815 -1.837 1.00 0.00 H new ATOM 0 HA CYS A 12 2.766 -1.177 -2.837 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.221 -1.914 -0.501 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.693 -2.709 -1.023 1.00 0.00 H new ATOM 0 HG CYS A 12 4.723 0.153 0.222 1.00 0.00 H new ATOM 151 N PRO A 13 4.656 -0.658 -4.380 1.00 0.00 N ATOM 152 CA PRO A 13 5.676 -0.396 -5.392 1.00 0.00 C ATOM 153 C PRO A 13 7.106 -0.249 -4.824 1.00 0.00 C ATOM 154 O PRO A 13 8.050 -0.121 -5.610 1.00 0.00 O ATOM 155 CB PRO A 13 5.186 0.836 -6.163 1.00 0.00 C ATOM 156 CG PRO A 13 4.205 1.534 -5.222 1.00 0.00 C ATOM 157 CD PRO A 13 3.697 0.434 -4.302 1.00 0.00 C ATOM 0 HA PRO A 13 5.786 -1.253 -6.057 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.016 1.493 -6.424 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.700 0.549 -7.096 1.00 0.00 H new ATOM 0 HG2 PRO A 13 4.695 2.327 -4.657 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.387 1.996 -5.775 1.00 0.00 H new ATOM 0 HD2 PRO A 13 3.608 0.797 -3.278 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.706 0.100 -4.609 1.00 0.00 H new ATOM 165 N TYR A 14 7.290 -0.288 -3.493 1.00 0.00 N ATOM 166 CA TYR A 14 8.595 -0.123 -2.825 1.00 0.00 C ATOM 167 C TYR A 14 8.968 -1.253 -1.845 1.00 0.00 C ATOM 168 O TYR A 14 10.164 -1.504 -1.662 1.00 0.00 O ATOM 169 CB TYR A 14 8.614 1.213 -2.071 1.00 0.00 C ATOM 170 CG TYR A 14 8.567 2.455 -2.941 1.00 0.00 C ATOM 171 CD1 TYR A 14 7.339 2.885 -3.473 1.00 0.00 C ATOM 172 CD2 TYR A 14 9.741 3.188 -3.201 1.00 0.00 C ATOM 173 CE1 TYR A 14 7.286 4.014 -4.313 1.00 0.00 C ATOM 174 CE2 TYR A 14 9.686 4.345 -4.003 1.00 0.00 C ATOM 175 CZ TYR A 14 8.462 4.752 -4.577 1.00 0.00 C ATOM 176 OH TYR A 14 8.424 5.845 -5.386 1.00 0.00 O ATOM 0 H TYR A 14 6.522 -0.438 -2.838 1.00 0.00 H new ATOM 0 HA TYR A 14 9.339 -0.154 -3.621 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.765 1.237 -1.388 1.00 0.00 H new ATOM 0 HB3 TYR A 14 9.516 1.253 -1.460 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.433 2.347 -3.237 1.00 0.00 H new ATOM 0 HD2 TYR A 14 10.684 2.863 -2.786 1.00 0.00 H new ATOM 0 HE1 TYR A 14 6.348 4.316 -4.755 1.00 0.00 H new ATOM 0 HE2 TYR A 14 10.582 4.922 -4.179 1.00 0.00 H new ATOM 0 HH TYR A 14 9.322 6.231 -5.456 1.00 0.00 H new ATOM 186 N CYS A 15 7.994 -1.928 -1.219 1.00 0.00 N ATOM 187 CA CYS A 15 8.234 -2.995 -0.230 1.00 0.00 C ATOM 188 C CYS A 15 7.373 -4.262 -0.444 1.00 0.00 C ATOM 189 O CYS A 15 6.601 -4.374 -1.397 1.00 0.00 O ATOM 190 CB CYS A 15 8.163 -2.410 1.197 1.00 0.00 C ATOM 191 SG CYS A 15 6.468 -2.059 1.740 1.00 0.00 S ATOM 0 H CYS A 15 7.004 -1.748 -1.385 1.00 0.00 H new ATOM 0 HA CYS A 15 9.246 -3.370 -0.382 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.623 -3.111 1.894 1.00 0.00 H new ATOM 0 HB3 CYS A 15 8.748 -1.491 1.236 1.00 0.00 H new ATOM 0 HG CYS A 15 5.831 -1.432 0.796 1.00 0.00 H new ATOM 196 N ASP A 16 7.560 -5.261 0.423 1.00 0.00 N ATOM 197 CA ASP A 16 6.953 -6.593 0.300 1.00 0.00 C ATOM 198 C ASP A 16 5.492 -6.670 0.804 1.00 0.00 C ATOM 199 O ASP A 16 4.851 -7.716 0.684 1.00 0.00 O ATOM 200 CB ASP A 16 7.865 -7.613 1.003 1.00 0.00 C ATOM 201 CG ASP A 16 7.539 -9.072 0.636 1.00 0.00 C ATOM 202 OD1 ASP A 16 7.518 -9.397 -0.577 1.00 0.00 O ATOM 203 OD2 ASP A 16 7.358 -9.906 1.554 1.00 0.00 O ATOM 0 H ASP A 16 8.151 -5.166 1.249 1.00 0.00 H new ATOM 0 HA ASP A 16 6.877 -6.831 -0.761 1.00 0.00 H new ATOM 0 HB2 ASP A 16 8.902 -7.403 0.743 1.00 0.00 H new ATOM 0 HB3 ASP A 16 7.775 -7.488 2.082 1.00 0.00 H new ATOM 208 N PHE A 17 4.953 -5.584 1.369 1.00 0.00 N ATOM 209 CA PHE A 17 3.628 -5.550 2.004 1.00 0.00 C ATOM 210 C PHE A 17 2.458 -5.331 1.024 1.00 0.00 C ATOM 211 O PHE A 17 2.618 -4.805 -0.084 1.00 0.00 O ATOM 212 CB PHE A 17 3.632 -4.524 3.148 1.00 0.00 C ATOM 213 CG PHE A 17 4.449 -4.958 4.354 1.00 0.00 C ATOM 214 CD1 PHE A 17 5.821 -4.655 4.436 1.00 0.00 C ATOM 215 CD2 PHE A 17 3.837 -5.687 5.392 1.00 0.00 C ATOM 216 CE1 PHE A 17 6.575 -5.075 5.548 1.00 0.00 C ATOM 217 CE2 PHE A 17 4.590 -6.106 6.504 1.00 0.00 C ATOM 218 CZ PHE A 17 5.959 -5.800 6.583 1.00 0.00 C ATOM 0 H PHE A 17 5.434 -4.685 1.399 1.00 0.00 H new ATOM 0 HA PHE A 17 3.444 -6.544 2.412 1.00 0.00 H new ATOM 0 HB2 PHE A 17 4.025 -3.578 2.775 1.00 0.00 H new ATOM 0 HB3 PHE A 17 2.605 -4.340 3.463 1.00 0.00 H new ATOM 0 HD1 PHE A 17 6.297 -4.098 3.643 1.00 0.00 H new ATOM 0 HD2 PHE A 17 2.785 -5.925 5.334 1.00 0.00 H new ATOM 0 HE1 PHE A 17 7.628 -4.840 5.606 1.00 0.00 H new ATOM 0 HE2 PHE A 17 4.115 -6.664 7.298 1.00 0.00 H new ATOM 0 HZ PHE A 17 6.537 -6.121 7.437 1.00 0.00 H new ATOM 228 N TYR A 18 1.259 -5.731 1.465 1.00 0.00 N ATOM 229 CA TYR A 18 0.012 -5.730 0.690 1.00 0.00 C ATOM 230 C TYR A 18 -1.079 -4.839 1.302 1.00 0.00 C ATOM 231 O TYR A 18 -1.135 -4.652 2.519 1.00 0.00 O ATOM 232 CB TYR A 18 -0.523 -7.166 0.572 1.00 0.00 C ATOM 233 CG TYR A 18 0.428 -8.133 -0.100 1.00 0.00 C ATOM 234 CD1 TYR A 18 0.400 -8.280 -1.498 1.00 0.00 C ATOM 235 CD2 TYR A 18 1.356 -8.863 0.667 1.00 0.00 C ATOM 236 CE1 TYR A 18 1.313 -9.136 -2.134 1.00 0.00 C ATOM 237 CE2 TYR A 18 2.269 -9.726 0.032 1.00 0.00 C ATOM 238 CZ TYR A 18 2.253 -9.863 -1.372 1.00 0.00 C ATOM 239 OH TYR A 18 3.138 -10.694 -1.991 1.00 0.00 O ATOM 0 H TYR A 18 1.126 -6.080 2.414 1.00 0.00 H new ATOM 0 HA TYR A 18 0.253 -5.320 -0.291 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -0.755 -7.538 1.570 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.459 -7.148 0.013 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -0.325 -7.734 -2.083 1.00 0.00 H new ATOM 0 HD2 TYR A 18 1.367 -8.761 1.742 1.00 0.00 H new ATOM 0 HE1 TYR A 18 1.296 -9.239 -3.209 1.00 0.00 H new ATOM 0 HE2 TYR A 18 2.983 -10.284 0.620 1.00 0.00 H new ATOM 0 HH TYR A 18 3.714 -11.116 -1.320 1.00 0.00 H new ATOM 352 N LEU A 26 -2.841 3.846 1.336 1.00 0.00 N ATOM 353 CA LEU A 26 -1.779 3.351 0.455 1.00 0.00 C ATOM 354 C LEU A 26 -0.960 4.510 -0.128 1.00 0.00 C ATOM 355 O LEU A 26 0.266 4.427 -0.195 1.00 0.00 O ATOM 356 CB LEU A 26 -2.398 2.484 -0.658 1.00 0.00 C ATOM 357 CG LEU A 26 -1.379 2.004 -1.710 1.00 0.00 C ATOM 358 CD1 LEU A 26 -0.282 1.126 -1.105 1.00 0.00 C ATOM 359 CD2 LEU A 26 -2.100 1.219 -2.801 1.00 0.00 C ATOM 0 HA LEU A 26 -1.092 2.736 1.036 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -2.876 1.615 -0.206 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.181 3.055 -1.158 1.00 0.00 H new ATOM 0 HG LEU A 26 -0.903 2.892 -2.125 1.00 0.00 H new ATOM 0 HD11 LEU A 26 0.409 0.815 -1.889 1.00 0.00 H new ATOM 0 HD12 LEU A 26 0.260 1.691 -0.347 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -0.732 0.245 -0.648 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.377 0.881 -3.544 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.598 0.356 -2.359 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.841 1.859 -3.281 1.00 0.00 H new ATOM 371 N GLN A 27 -1.609 5.613 -0.512 1.00 0.00 N ATOM 372 CA GLN A 27 -0.923 6.797 -1.030 1.00 0.00 C ATOM 373 C GLN A 27 0.036 7.390 0.020 1.00 0.00 C ATOM 374 O GLN A 27 1.180 7.700 -0.314 1.00 0.00 O ATOM 375 CB GLN A 27 -1.972 7.803 -1.526 1.00 0.00 C ATOM 376 CG GLN A 27 -1.339 8.986 -2.262 1.00 0.00 C ATOM 377 CD GLN A 27 -2.400 9.874 -2.912 1.00 0.00 C ATOM 378 OE1 GLN A 27 -2.631 9.838 -4.114 1.00 0.00 O ATOM 379 NE2 GLN A 27 -3.106 10.683 -2.150 1.00 0.00 N ATOM 0 H GLN A 27 -2.624 5.709 -0.472 1.00 0.00 H new ATOM 0 HA GLN A 27 -0.294 6.523 -1.877 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -2.672 7.297 -2.191 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -2.548 8.172 -0.677 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -0.747 9.577 -1.563 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -0.655 8.617 -3.026 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -2.926 10.725 -1.147 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -3.833 11.268 -2.563 1.00 0.00 H new ATOM 388 N ARG A 28 -0.369 7.450 1.301 1.00 0.00 N ATOM 389 CA ARG A 28 0.506 7.870 2.414 1.00 0.00 C ATOM 390 C ARG A 28 1.634 6.867 2.674 1.00 0.00 C ATOM 391 O ARG A 28 2.778 7.276 2.862 1.00 0.00 O ATOM 392 CB ARG A 28 -0.297 8.120 3.703 1.00 0.00 C ATOM 393 CG ARG A 28 -1.473 9.100 3.539 1.00 0.00 C ATOM 394 CD ARG A 28 -1.509 10.212 4.597 1.00 0.00 C ATOM 395 NE ARG A 28 -0.642 11.352 4.229 1.00 0.00 N ATOM 396 CZ ARG A 28 0.512 11.721 4.763 1.00 0.00 C ATOM 397 NH1 ARG A 28 1.086 11.070 5.729 1.00 0.00 N ATOM 398 NH2 ARG A 28 1.125 12.780 4.326 1.00 0.00 N ATOM 0 H ARG A 28 -1.315 7.208 1.596 1.00 0.00 H new ATOM 0 HA ARG A 28 0.963 8.811 2.107 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -0.682 7.168 4.068 1.00 0.00 H new ATOM 0 HB3 ARG A 28 0.377 8.505 4.468 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -1.419 9.555 2.550 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -2.408 8.541 3.582 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -2.534 10.561 4.722 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -1.190 9.809 5.558 1.00 0.00 H new ATOM 0 HE ARG A 28 -0.978 11.932 3.460 1.00 0.00 H new ATOM 0 HH11 ARG A 28 0.647 10.232 6.111 1.00 0.00 H new ATOM 0 HH12 ARG A 28 1.976 11.396 6.106 1.00 0.00 H new ATOM 0 HH21 ARG A 28 0.717 13.330 3.570 1.00 0.00 H new ATOM 0 HH22 ARG A 28 2.014 13.062 4.739 1.00 0.00 H new ATOM 412 N HIS A 29 1.343 5.565 2.626 1.00 0.00 N ATOM 413 CA HIS A 29 2.351 4.498 2.741 1.00 0.00 C ATOM 414 C HIS A 29 3.423 4.579 1.634 1.00 0.00 C ATOM 415 O HIS A 29 4.607 4.354 1.893 1.00 0.00 O ATOM 416 CB HIS A 29 1.645 3.132 2.735 1.00 0.00 C ATOM 417 CG HIS A 29 2.588 1.951 2.770 1.00 0.00 C ATOM 418 ND1 HIS A 29 3.073 1.326 3.894 1.00 0.00 N ATOM 419 CD2 HIS A 29 3.137 1.315 1.688 1.00 0.00 C ATOM 420 CE1 HIS A 29 3.902 0.344 3.510 1.00 0.00 C ATOM 421 NE2 HIS A 29 4.008 0.310 2.160 1.00 0.00 N ATOM 0 H HIS A 29 0.393 5.214 2.505 1.00 0.00 H new ATOM 0 HA HIS A 29 2.881 4.629 3.684 1.00 0.00 H new ATOM 0 HB2 HIS A 29 0.977 3.076 3.595 1.00 0.00 H new ATOM 0 HB3 HIS A 29 1.023 3.060 1.843 1.00 0.00 H new ATOM 0 HD1 HIS A 29 2.842 1.568 4.857 1.00 0.00 H new ATOM 0 HD2 HIS A 29 2.937 1.544 0.651 1.00 0.00 H new ATOM 0 HE1 HIS A 29 4.414 -0.327 4.184 1.00 0.00 H new ATOM 429 N ILE A 30 3.038 4.944 0.410 1.00 0.00 N ATOM 430 CA ILE A 30 3.965 5.139 -0.713 1.00 0.00 C ATOM 431 C ILE A 30 4.774 6.429 -0.558 1.00 0.00 C ATOM 432 O ILE A 30 6.003 6.398 -0.633 1.00 0.00 O ATOM 433 CB ILE A 30 3.187 5.096 -2.042 1.00 0.00 C ATOM 434 CG1 ILE A 30 2.746 3.645 -2.328 1.00 0.00 C ATOM 435 CG2 ILE A 30 4.051 5.648 -3.185 1.00 0.00 C ATOM 436 CD1 ILE A 30 1.723 3.564 -3.462 1.00 0.00 C ATOM 0 H ILE A 30 2.063 5.115 0.165 1.00 0.00 H new ATOM 0 HA ILE A 30 4.690 4.325 -0.717 1.00 0.00 H new ATOM 0 HB ILE A 30 2.299 5.724 -1.966 1.00 0.00 H new ATOM 0 HG12 ILE A 30 3.619 3.046 -2.586 1.00 0.00 H new ATOM 0 HG13 ILE A 30 2.318 3.212 -1.424 1.00 0.00 H new ATOM 0 HG21 ILE A 30 3.488 5.611 -4.117 1.00 0.00 H new ATOM 0 HG22 ILE A 30 4.326 6.680 -2.968 1.00 0.00 H new ATOM 0 HG23 ILE A 30 4.954 5.045 -3.282 1.00 0.00 H new ATOM 0 HD11 ILE A 30 1.443 2.523 -3.626 1.00 0.00 H new ATOM 0 HD12 ILE A 30 0.837 4.140 -3.195 1.00 0.00 H new ATOM 0 HD13 ILE A 30 2.158 3.971 -4.375 1.00 0.00 H new ATOM 448 N TRP A 31 4.102 7.547 -0.279 1.00 0.00 N ATOM 449 CA TRP A 31 4.747 8.828 0.048 1.00 0.00 C ATOM 450 C TRP A 31 5.807 8.689 1.157 1.00 0.00 C ATOM 451 O TRP A 31 6.843 9.354 1.114 1.00 0.00 O ATOM 452 CB TRP A 31 3.663 9.831 0.464 1.00 0.00 C ATOM 453 CG TRP A 31 2.856 10.436 -0.643 1.00 0.00 C ATOM 454 CD1 TRP A 31 3.180 10.438 -1.956 1.00 0.00 C ATOM 455 CD2 TRP A 31 1.596 11.172 -0.548 1.00 0.00 C ATOM 456 NE1 TRP A 31 2.230 11.126 -2.672 1.00 0.00 N ATOM 457 CE2 TRP A 31 1.234 11.619 -1.856 1.00 0.00 C ATOM 458 CE3 TRP A 31 0.729 11.523 0.513 1.00 0.00 C ATOM 459 CZ2 TRP A 31 0.086 12.387 -2.098 1.00 0.00 C ATOM 460 CZ3 TRP A 31 -0.433 12.287 0.279 1.00 0.00 C ATOM 461 CH2 TRP A 31 -0.749 12.727 -1.019 1.00 0.00 C ATOM 0 H TRP A 31 3.083 7.593 -0.273 1.00 0.00 H new ATOM 0 HA TRP A 31 5.274 9.182 -0.838 1.00 0.00 H new ATOM 0 HB2 TRP A 31 2.980 9.331 1.151 1.00 0.00 H new ATOM 0 HB3 TRP A 31 4.140 10.638 1.020 1.00 0.00 H new ATOM 0 HD1 TRP A 31 4.056 9.968 -2.379 1.00 0.00 H new ATOM 0 HE1 TRP A 31 2.258 11.256 -3.683 1.00 0.00 H new ATOM 0 HE3 TRP A 31 0.960 11.201 1.518 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -0.154 12.713 -3.099 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -1.085 12.536 1.103 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -1.632 13.325 -1.187 1.00 0.00 H new ATOM 472 N ALA A 32 5.598 7.770 2.103 1.00 0.00 N ATOM 473 CA ALA A 32 6.533 7.489 3.191 1.00 0.00 C ATOM 474 C ALA A 32 7.835 6.807 2.716 1.00 0.00 C ATOM 475 O ALA A 32 8.908 7.110 3.240 1.00 0.00 O ATOM 476 CB ALA A 32 5.812 6.642 4.243 1.00 0.00 C ATOM 0 H ALA A 32 4.759 7.191 2.133 1.00 0.00 H new ATOM 0 HA ALA A 32 6.850 8.439 3.622 1.00 0.00 H new ATOM 0 HB1 ALA A 32 6.495 6.422 5.064 1.00 0.00 H new ATOM 0 HB2 ALA A 32 4.951 7.191 4.625 1.00 0.00 H new ATOM 0 HB3 ALA A 32 5.476 5.709 3.791 1.00 0.00 H new ATOM 482 N HIS A 33 7.776 5.946 1.690 1.00 0.00 N ATOM 483 CA HIS A 33 8.970 5.383 1.043 1.00 0.00 C ATOM 484 C HIS A 33 9.752 6.444 0.245 1.00 0.00 C ATOM 485 O HIS A 33 10.981 6.385 0.170 1.00 0.00 O ATOM 486 CB HIS A 33 8.579 4.208 0.139 1.00 0.00 C ATOM 487 CG HIS A 33 8.037 3.009 0.874 1.00 0.00 C ATOM 488 ND1 HIS A 33 8.735 2.212 1.751 1.00 0.00 N ATOM 489 CD2 HIS A 33 6.813 2.427 0.690 1.00 0.00 C ATOM 490 CE1 HIS A 33 7.959 1.172 2.090 1.00 0.00 C ATOM 491 NE2 HIS A 33 6.772 1.233 1.440 1.00 0.00 N ATOM 0 H HIS A 33 6.898 5.620 1.285 1.00 0.00 H new ATOM 0 HA HIS A 33 9.631 5.023 1.831 1.00 0.00 H new ATOM 0 HB2 HIS A 33 7.830 4.549 -0.576 1.00 0.00 H new ATOM 0 HB3 HIS A 33 9.453 3.902 -0.436 1.00 0.00 H new ATOM 0 HD2 HIS A 33 6.014 2.815 0.075 1.00 0.00 H new ATOM 0 HE1 HIS A 33 8.241 0.394 2.784 1.00 0.00 H new ATOM 0 HE2 HIS A 33 6.009 0.558 1.484 1.00 0.00 H new ATOM 499 N GLU A 34 9.062 7.459 -0.284 1.00 0.00 N ATOM 500 CA GLU A 34 9.669 8.667 -0.875 1.00 0.00 C ATOM 501 C GLU A 34 10.187 9.674 0.184 1.00 0.00 C ATOM 502 O GLU A 34 10.704 10.738 -0.168 1.00 0.00 O ATOM 503 CB GLU A 34 8.682 9.337 -1.848 1.00 0.00 C ATOM 504 CG GLU A 34 8.291 8.434 -3.025 1.00 0.00 C ATOM 505 CD GLU A 34 7.421 9.210 -4.033 1.00 0.00 C ATOM 506 OE1 GLU A 34 6.178 9.253 -3.862 1.00 0.00 O ATOM 507 OE2 GLU A 34 7.975 9.793 -4.998 1.00 0.00 O ATOM 0 H GLU A 34 8.043 7.469 -0.316 1.00 0.00 H new ATOM 0 HA GLU A 34 10.550 8.341 -1.428 1.00 0.00 H new ATOM 0 HB2 GLU A 34 7.782 9.624 -1.303 1.00 0.00 H new ATOM 0 HB3 GLU A 34 9.127 10.254 -2.234 1.00 0.00 H new ATOM 0 HG2 GLU A 34 9.188 8.062 -3.520 1.00 0.00 H new ATOM 0 HG3 GLU A 34 7.746 7.564 -2.659 1.00 0.00 H new ATOM 514 N GLY A 35 10.070 9.358 1.483 1.00 0.00 N ATOM 515 CA GLY A 35 10.547 10.174 2.610 1.00 0.00 C ATOM 516 C GLY A 35 9.611 11.315 3.040 1.00 0.00 C ATOM 517 O GLY A 35 9.962 12.090 3.936 1.00 0.00 O ATOM 0 H GLY A 35 9.623 8.494 1.789 1.00 0.00 H new ATOM 0 HA2 GLY A 35 10.712 9.520 3.466 1.00 0.00 H new ATOM 0 HA3 GLY A 35 11.514 10.601 2.344 1.00 0.00 H new