USER MOD reduce.3.24.130724 H: found=0, std=0, add=151, rem=0, adj=6 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 149:sc= 1.53 USER MOD Set 1.2: A 15 CYS SG : rot -44:sc= 1.19 USER MOD Set 1.3: A 29 HIS : no HE2:sc= 0.813 K(o=3.3,f=-2.9) USER MOD Set 1.4: A 33 HIS : no HD1:sc= -0.255 K(o=3.3,f=-3!) USER MOD Single : A 10 MET CE :methyl -150:sc= -1.69 (180deg=-4) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 1.13 (180deg=1.13) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 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 -3.005 -5.818 -3.754 1.00 0.00 N ATOM 103 CA MET A 10 -2.017 -4.922 -4.369 1.00 0.00 C ATOM 104 C MET A 10 -0.688 -5.023 -3.597 1.00 0.00 C ATOM 105 O MET A 10 -0.712 -4.939 -2.369 1.00 0.00 O ATOM 106 CB MET A 10 -2.617 -3.503 -4.320 1.00 0.00 C ATOM 107 CG MET A 10 -2.046 -2.489 -5.318 1.00 0.00 C ATOM 108 SD MET A 10 -0.285 -2.076 -5.250 1.00 0.00 S ATOM 109 CE MET A 10 -0.056 -1.739 -3.485 1.00 0.00 C ATOM 0 HA MET A 10 -1.801 -5.188 -5.404 1.00 0.00 H new ATOM 0 HB2 MET A 10 -3.691 -3.580 -4.487 1.00 0.00 H new ATOM 0 HB3 MET A 10 -2.479 -3.108 -3.314 1.00 0.00 H new ATOM 0 HG2 MET A 10 -2.257 -2.861 -6.320 1.00 0.00 H new ATOM 0 HG3 MET A 10 -2.605 -1.561 -5.199 1.00 0.00 H new ATOM 0 HE1 MET A 10 0.738 -1.003 -3.355 1.00 0.00 H new ATOM 0 HE2 MET A 10 -0.984 -1.350 -3.066 1.00 0.00 H new ATOM 0 HE3 MET A 10 0.216 -2.661 -2.971 1.00 0.00 H new ATOM 119 N LYS A 11 0.461 -5.168 -4.275 1.00 0.00 N ATOM 120 CA LYS A 11 1.801 -5.175 -3.641 1.00 0.00 C ATOM 121 C LYS A 11 2.491 -3.807 -3.744 1.00 0.00 C ATOM 122 O LYS A 11 2.619 -3.270 -4.848 1.00 0.00 O ATOM 123 CB LYS A 11 2.682 -6.274 -4.261 1.00 0.00 C ATOM 124 CG LYS A 11 3.911 -6.537 -3.376 1.00 0.00 C ATOM 125 CD LYS A 11 4.874 -7.560 -3.988 1.00 0.00 C ATOM 126 CE LYS A 11 5.993 -7.795 -2.971 1.00 0.00 C ATOM 127 NZ LYS A 11 7.009 -8.773 -3.429 1.00 0.00 N ATOM 0 H LYS A 11 0.493 -5.285 -5.288 1.00 0.00 H new ATOM 0 HA LYS A 11 1.662 -5.389 -2.581 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.104 -7.191 -4.374 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.002 -5.973 -5.259 1.00 0.00 H new ATOM 0 HG2 LYS A 11 4.441 -5.599 -3.210 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.581 -6.893 -2.400 1.00 0.00 H new ATOM 0 HD2 LYS A 11 4.354 -8.492 -4.210 1.00 0.00 H new ATOM 0 HD3 LYS A 11 5.281 -7.190 -4.929 1.00 0.00 H new ATOM 0 HE2 LYS A 11 6.484 -6.846 -2.756 1.00 0.00 H new ATOM 0 HE3 LYS A 11 5.556 -8.147 -2.036 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 7.737 -8.886 -2.695 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 6.552 -9.690 -3.608 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 7.451 -8.430 -4.306 1.00 0.00 H new ATOM 141 N CYS A 12 2.976 -3.269 -2.620 1.00 0.00 N ATOM 142 CA CYS A 12 3.647 -1.968 -2.545 1.00 0.00 C ATOM 143 C CYS A 12 4.830 -1.859 -3.543 1.00 0.00 C ATOM 144 O CYS A 12 5.587 -2.824 -3.714 1.00 0.00 O ATOM 145 CB CYS A 12 4.101 -1.790 -1.089 1.00 0.00 C ATOM 146 SG CYS A 12 5.195 -0.345 -0.850 1.00 0.00 S ATOM 0 H CYS A 12 2.911 -3.737 -1.716 1.00 0.00 H new ATOM 0 HA CYS A 12 2.964 -1.170 -2.834 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.223 -1.683 -0.452 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.623 -2.691 -0.765 1.00 0.00 H new ATOM 0 HG CYS A 12 5.019 0.140 0.343 1.00 0.00 H new ATOM 151 N PRO A 13 5.014 -0.700 -4.210 1.00 0.00 N ATOM 152 CA PRO A 13 6.078 -0.515 -5.193 1.00 0.00 C ATOM 153 C PRO A 13 7.492 -0.400 -4.582 1.00 0.00 C ATOM 154 O PRO A 13 8.466 -0.318 -5.335 1.00 0.00 O ATOM 155 CB PRO A 13 5.663 0.706 -6.025 1.00 0.00 C ATOM 156 CG PRO A 13 4.705 1.486 -5.129 1.00 0.00 C ATOM 157 CD PRO A 13 4.117 0.448 -4.186 1.00 0.00 C ATOM 0 HA PRO A 13 6.178 -1.401 -5.820 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.528 1.310 -6.298 1.00 0.00 H new ATOM 0 HB3 PRO A 13 5.178 0.405 -6.954 1.00 0.00 H new ATOM 0 HG2 PRO A 13 5.228 2.268 -4.579 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.926 1.974 -5.714 1.00 0.00 H new ATOM 0 HD2 PRO A 13 4.029 0.849 -3.176 1.00 0.00 H new ATOM 0 HD3 PRO A 13 3.114 0.162 -4.503 1.00 0.00 H new ATOM 165 N TYR A 14 7.628 -0.426 -3.246 1.00 0.00 N ATOM 166 CA TYR A 14 8.913 -0.311 -2.532 1.00 0.00 C ATOM 167 C TYR A 14 9.207 -1.459 -1.545 1.00 0.00 C ATOM 168 O TYR A 14 10.384 -1.730 -1.286 1.00 0.00 O ATOM 169 CB TYR A 14 8.955 1.024 -1.779 1.00 0.00 C ATOM 170 CG TYR A 14 8.960 2.258 -2.662 1.00 0.00 C ATOM 171 CD1 TYR A 14 7.749 2.753 -3.174 1.00 0.00 C ATOM 172 CD2 TYR A 14 10.174 2.903 -2.969 1.00 0.00 C ATOM 173 CE1 TYR A 14 7.750 3.867 -4.035 1.00 0.00 C ATOM 174 CE2 TYR A 14 10.175 4.040 -3.802 1.00 0.00 C ATOM 175 CZ TYR A 14 8.966 4.514 -4.352 1.00 0.00 C ATOM 176 OH TYR A 14 8.979 5.582 -5.195 1.00 0.00 O ATOM 0 H TYR A 14 6.831 -0.530 -2.618 1.00 0.00 H new ATOM 0 HA TYR A 14 9.687 -0.368 -3.298 1.00 0.00 H new ATOM 0 HB2 TYR A 14 8.094 1.076 -1.113 1.00 0.00 H new ATOM 0 HB3 TYR A 14 9.845 1.042 -1.151 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.816 2.279 -2.907 1.00 0.00 H new ATOM 0 HD2 TYR A 14 11.103 2.527 -2.567 1.00 0.00 H new ATOM 0 HE1 TYR A 14 6.822 4.227 -4.453 1.00 0.00 H new ATOM 0 HE2 TYR A 14 11.103 4.549 -4.019 1.00 0.00 H new ATOM 0 HH TYR A 14 9.899 5.904 -5.301 1.00 0.00 H new ATOM 186 N CYS A 15 8.182 -2.125 -0.997 1.00 0.00 N ATOM 187 CA CYS A 15 8.338 -3.217 -0.019 1.00 0.00 C ATOM 188 C CYS A 15 7.379 -4.410 -0.246 1.00 0.00 C ATOM 189 O CYS A 15 6.565 -4.427 -1.171 1.00 0.00 O ATOM 190 CB CYS A 15 8.284 -2.640 1.409 1.00 0.00 C ATOM 191 SG CYS A 15 6.612 -2.125 1.886 1.00 0.00 S ATOM 0 H CYS A 15 7.208 -1.920 -1.221 1.00 0.00 H new ATOM 0 HA CYS A 15 9.322 -3.662 -0.170 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.645 -3.389 2.114 1.00 0.00 H new ATOM 0 HB3 CYS A 15 8.958 -1.786 1.478 1.00 0.00 H new ATOM 0 HG CYS A 15 6.064 -1.469 0.907 1.00 0.00 H new ATOM 196 N ASP A 16 7.516 -5.451 0.580 1.00 0.00 N ATOM 197 CA ASP A 16 6.779 -6.716 0.447 1.00 0.00 C ATOM 198 C ASP A 16 5.366 -6.708 1.070 1.00 0.00 C ATOM 199 O ASP A 16 4.663 -7.722 1.012 1.00 0.00 O ATOM 200 CB ASP A 16 7.645 -7.879 0.963 1.00 0.00 C ATOM 201 CG ASP A 16 8.825 -8.171 0.023 1.00 0.00 C ATOM 202 OD1 ASP A 16 8.583 -8.646 -1.114 1.00 0.00 O ATOM 203 OD2 ASP A 16 9.993 -7.939 0.418 1.00 0.00 O ATOM 0 H ASP A 16 8.154 -5.440 1.376 1.00 0.00 H new ATOM 0 HA ASP A 16 6.588 -6.857 -0.617 1.00 0.00 H new ATOM 0 HB2 ASP A 16 8.023 -7.638 1.957 1.00 0.00 H new ATOM 0 HB3 ASP A 16 7.030 -8.773 1.064 1.00 0.00 H new ATOM 208 N PHE A 17 4.921 -5.587 1.649 1.00 0.00 N ATOM 209 CA PHE A 17 3.596 -5.464 2.270 1.00 0.00 C ATOM 210 C PHE A 17 2.466 -5.217 1.251 1.00 0.00 C ATOM 211 O PHE A 17 2.640 -4.528 0.240 1.00 0.00 O ATOM 212 CB PHE A 17 3.624 -4.394 3.371 1.00 0.00 C ATOM 213 CG PHE A 17 4.402 -4.816 4.608 1.00 0.00 C ATOM 214 CD1 PHE A 17 3.747 -5.500 5.651 1.00 0.00 C ATOM 215 CD2 PHE A 17 5.782 -4.550 4.712 1.00 0.00 C ATOM 216 CE1 PHE A 17 4.464 -5.911 6.789 1.00 0.00 C ATOM 217 CE2 PHE A 17 6.499 -4.961 5.851 1.00 0.00 C ATOM 218 CZ PHE A 17 5.840 -5.641 6.890 1.00 0.00 C ATOM 0 H PHE A 17 5.475 -4.732 1.700 1.00 0.00 H new ATOM 0 HA PHE A 17 3.363 -6.426 2.726 1.00 0.00 H new ATOM 0 HB2 PHE A 17 4.064 -3.482 2.969 1.00 0.00 H new ATOM 0 HB3 PHE A 17 2.601 -4.154 3.660 1.00 0.00 H new ATOM 0 HD1 PHE A 17 2.690 -5.710 5.576 1.00 0.00 H new ATOM 0 HD2 PHE A 17 6.291 -4.029 3.915 1.00 0.00 H new ATOM 0 HE1 PHE A 17 3.957 -6.435 7.586 1.00 0.00 H new ATOM 0 HE2 PHE A 17 7.556 -4.754 5.927 1.00 0.00 H new ATOM 0 HZ PHE A 17 6.390 -5.956 7.765 1.00 0.00 H new ATOM 228 N TYR A 18 1.288 -5.780 1.544 1.00 0.00 N ATOM 229 CA TYR A 18 0.086 -5.706 0.708 1.00 0.00 C ATOM 230 C TYR A 18 -0.958 -4.681 1.178 1.00 0.00 C ATOM 231 O TYR A 18 -1.105 -4.408 2.373 1.00 0.00 O ATOM 232 CB TYR A 18 -0.543 -7.100 0.574 1.00 0.00 C ATOM 233 CG TYR A 18 0.243 -7.985 -0.363 1.00 0.00 C ATOM 234 CD1 TYR A 18 1.382 -8.670 0.098 1.00 0.00 C ATOM 235 CD2 TYR A 18 -0.113 -8.043 -1.723 1.00 0.00 C ATOM 236 CE1 TYR A 18 2.172 -9.402 -0.806 1.00 0.00 C ATOM 237 CE2 TYR A 18 0.677 -8.768 -2.630 1.00 0.00 C ATOM 238 CZ TYR A 18 1.821 -9.461 -2.173 1.00 0.00 C ATOM 239 OH TYR A 18 2.594 -10.171 -3.037 1.00 0.00 O ATOM 0 H TYR A 18 1.141 -6.317 2.398 1.00 0.00 H new ATOM 0 HA TYR A 18 0.418 -5.346 -0.266 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -0.598 -7.569 1.556 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.566 -7.003 0.210 1.00 0.00 H new ATOM 0 HD1 TYR A 18 1.649 -8.634 1.144 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -0.997 -7.528 -2.071 1.00 0.00 H new ATOM 0 HE1 TYR A 18 3.051 -9.921 -0.454 1.00 0.00 H new ATOM 0 HE2 TYR A 18 0.411 -8.796 -3.676 1.00 0.00 H new ATOM 0 HH TYR A 18 2.215 -10.112 -3.939 1.00 0.00 H new ATOM 352 N LEU A 26 -2.644 3.575 0.952 1.00 0.00 N ATOM 353 CA LEU A 26 -1.520 3.212 0.085 1.00 0.00 C ATOM 354 C LEU A 26 -0.705 4.444 -0.338 1.00 0.00 C ATOM 355 O LEU A 26 0.524 4.402 -0.322 1.00 0.00 O ATOM 356 CB LEU A 26 -2.060 2.453 -1.141 1.00 0.00 C ATOM 357 CG LEU A 26 -0.980 2.091 -2.177 1.00 0.00 C ATOM 358 CD1 LEU A 26 0.080 1.148 -1.606 1.00 0.00 C ATOM 359 CD2 LEU A 26 -1.633 1.440 -3.393 1.00 0.00 C ATOM 0 HA LEU A 26 -0.839 2.567 0.641 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -2.547 1.538 -0.804 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -2.824 3.061 -1.625 1.00 0.00 H new ATOM 0 HG LEU A 26 -0.480 3.017 -2.463 1.00 0.00 H new ATOM 0 HD11 LEU A 26 0.819 0.923 -2.375 1.00 0.00 H new ATOM 0 HD12 LEU A 26 0.572 1.625 -0.758 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -0.395 0.224 -1.277 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -0.866 1.185 -4.125 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.156 0.535 -3.084 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.344 2.135 -3.840 1.00 0.00 H new ATOM 371 N GLN A 27 -1.369 5.550 -0.683 1.00 0.00 N ATOM 372 CA GLN A 27 -0.697 6.792 -1.083 1.00 0.00 C ATOM 373 C GLN A 27 0.219 7.325 0.024 1.00 0.00 C ATOM 374 O GLN A 27 1.385 7.614 -0.239 1.00 0.00 O ATOM 375 CB GLN A 27 -1.745 7.835 -1.487 1.00 0.00 C ATOM 376 CG GLN A 27 -2.295 7.540 -2.889 1.00 0.00 C ATOM 377 CD GLN A 27 -3.540 8.364 -3.193 1.00 0.00 C ATOM 378 OE1 GLN A 27 -3.503 9.407 -3.833 1.00 0.00 O ATOM 379 NE2 GLN A 27 -4.693 7.924 -2.736 1.00 0.00 N ATOM 0 H GLN A 27 -2.387 5.611 -0.693 1.00 0.00 H new ATOM 0 HA GLN A 27 -0.059 6.578 -1.941 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -2.561 7.836 -0.764 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -1.301 8.830 -1.468 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -1.527 7.753 -3.633 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -2.532 6.479 -2.971 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -4.732 7.056 -2.202 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -5.548 8.451 -2.916 1.00 0.00 H new ATOM 388 N ARG A 28 -0.259 7.365 1.278 1.00 0.00 N ATOM 389 CA ARG A 28 0.554 7.775 2.442 1.00 0.00 C ATOM 390 C ARG A 28 1.714 6.814 2.705 1.00 0.00 C ATOM 391 O ARG A 28 2.832 7.258 2.961 1.00 0.00 O ATOM 392 CB ARG A 28 -0.309 7.932 3.705 1.00 0.00 C ATOM 393 CG ARG A 28 -1.476 8.910 3.502 1.00 0.00 C ATOM 394 CD ARG A 28 -2.083 9.424 4.819 1.00 0.00 C ATOM 395 NE ARG A 28 -2.374 8.349 5.791 1.00 0.00 N ATOM 396 CZ ARG A 28 -3.361 7.472 5.754 1.00 0.00 C ATOM 397 NH1 ARG A 28 -4.268 7.447 4.824 1.00 0.00 N ATOM 398 NH2 ARG A 28 -3.469 6.543 6.654 1.00 0.00 N ATOM 0 H ARG A 28 -1.219 7.115 1.517 1.00 0.00 H new ATOM 0 HA ARG A 28 0.980 8.747 2.193 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -0.702 6.958 3.996 1.00 0.00 H new ATOM 0 HB3 ARG A 28 0.316 8.282 4.527 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -1.129 9.760 2.915 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -2.255 8.418 2.920 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -1.395 10.138 5.273 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -3.004 9.964 4.599 1.00 0.00 H new ATOM 0 HE ARG A 28 -1.737 8.276 6.584 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -4.242 8.131 4.067 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -5.006 6.744 4.850 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -2.784 6.481 7.407 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -4.239 5.875 6.608 1.00 0.00 H new ATOM 412 N HIS A 29 1.472 5.510 2.582 1.00 0.00 N ATOM 413 CA HIS A 29 2.503 4.474 2.715 1.00 0.00 C ATOM 414 C HIS A 29 3.609 4.597 1.646 1.00 0.00 C ATOM 415 O HIS A 29 4.789 4.409 1.946 1.00 0.00 O ATOM 416 CB HIS A 29 1.822 3.100 2.673 1.00 0.00 C ATOM 417 CG HIS A 29 2.790 1.949 2.775 1.00 0.00 C ATOM 418 ND1 HIS A 29 3.276 1.392 3.934 1.00 0.00 N ATOM 419 CD2 HIS A 29 3.350 1.267 1.731 1.00 0.00 C ATOM 420 CE1 HIS A 29 4.110 0.393 3.606 1.00 0.00 C ATOM 421 NE2 HIS A 29 4.219 0.290 2.259 1.00 0.00 N ATOM 0 H HIS A 29 0.544 5.135 2.385 1.00 0.00 H new ATOM 0 HA HIS A 29 3.010 4.604 3.671 1.00 0.00 H new ATOM 0 HB2 HIS A 29 1.103 3.034 3.490 1.00 0.00 H new ATOM 0 HB3 HIS A 29 1.259 3.010 1.744 1.00 0.00 H new ATOM 0 HD1 HIS A 29 3.043 1.688 4.882 1.00 0.00 H new ATOM 0 HD2 HIS A 29 3.160 1.446 0.683 1.00 0.00 H new ATOM 0 HE1 HIS A 29 4.622 -0.240 4.316 1.00 0.00 H new ATOM 429 N ILE A 30 3.261 4.959 0.408 1.00 0.00 N ATOM 430 CA ILE A 30 4.227 5.197 -0.673 1.00 0.00 C ATOM 431 C ILE A 30 4.983 6.511 -0.473 1.00 0.00 C ATOM 432 O ILE A 30 6.213 6.528 -0.523 1.00 0.00 O ATOM 433 CB ILE A 30 3.509 5.154 -2.037 1.00 0.00 C ATOM 434 CG1 ILE A 30 3.110 3.703 -2.370 1.00 0.00 C ATOM 435 CG2 ILE A 30 4.415 5.734 -3.134 1.00 0.00 C ATOM 436 CD1 ILE A 30 2.167 3.632 -3.573 1.00 0.00 C ATOM 0 H ILE A 30 2.291 5.097 0.123 1.00 0.00 H new ATOM 0 HA ILE A 30 4.973 4.403 -0.652 1.00 0.00 H new ATOM 0 HB ILE A 30 2.606 5.762 -1.985 1.00 0.00 H new ATOM 0 HG12 ILE A 30 4.006 3.118 -2.577 1.00 0.00 H new ATOM 0 HG13 ILE A 30 2.627 3.251 -1.503 1.00 0.00 H new ATOM 0 HG21 ILE A 30 3.896 5.698 -4.092 1.00 0.00 H new ATOM 0 HG22 ILE A 30 4.661 6.768 -2.894 1.00 0.00 H new ATOM 0 HG23 ILE A 30 5.332 5.148 -3.196 1.00 0.00 H new ATOM 0 HD11 ILE A 30 1.911 2.592 -3.774 1.00 0.00 H new ATOM 0 HD12 ILE A 30 1.259 4.194 -3.357 1.00 0.00 H new ATOM 0 HD13 ILE A 30 2.659 4.059 -4.447 1.00 0.00 H new ATOM 448 N TRP A 31 4.269 7.600 -0.193 1.00 0.00 N ATOM 449 CA TRP A 31 4.868 8.900 0.140 1.00 0.00 C ATOM 450 C TRP A 31 5.868 8.803 1.308 1.00 0.00 C ATOM 451 O TRP A 31 6.856 9.535 1.341 1.00 0.00 O ATOM 452 CB TRP A 31 3.746 9.898 0.452 1.00 0.00 C ATOM 453 CG TRP A 31 2.940 10.355 -0.725 1.00 0.00 C ATOM 454 CD1 TRP A 31 3.397 10.454 -1.993 1.00 0.00 C ATOM 455 CD2 TRP A 31 1.541 10.784 -0.775 1.00 0.00 C ATOM 456 NE1 TRP A 31 2.381 10.859 -2.826 1.00 0.00 N ATOM 457 CE2 TRP A 31 1.211 11.080 -2.133 1.00 0.00 C ATOM 458 CE3 TRP A 31 0.517 10.957 0.184 1.00 0.00 C ATOM 459 CZ2 TRP A 31 -0.070 11.503 -2.523 1.00 0.00 C ATOM 460 CZ3 TRP A 31 -0.773 11.385 -0.196 1.00 0.00 C ATOM 461 CH2 TRP A 31 -1.068 11.655 -1.544 1.00 0.00 C ATOM 0 H TRP A 31 3.249 7.609 -0.190 1.00 0.00 H new ATOM 0 HA TRP A 31 5.441 9.247 -0.720 1.00 0.00 H new ATOM 0 HB2 TRP A 31 3.071 9.443 1.177 1.00 0.00 H new ATOM 0 HB3 TRP A 31 4.185 10.773 0.931 1.00 0.00 H new ATOM 0 HD1 TRP A 31 4.410 10.246 -2.305 1.00 0.00 H new ATOM 0 HE1 TRP A 31 2.481 10.981 -3.834 1.00 0.00 H new ATOM 0 HE3 TRP A 31 0.725 10.758 1.225 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -0.286 11.709 -3.561 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -1.540 11.506 0.555 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -2.059 11.978 -1.827 1.00 0.00 H new ATOM 472 N ALA A 32 5.674 7.849 2.222 1.00 0.00 N ATOM 473 CA ALA A 32 6.606 7.565 3.312 1.00 0.00 C ATOM 474 C ALA A 32 7.913 6.900 2.831 1.00 0.00 C ATOM 475 O ALA A 32 8.993 7.275 3.293 1.00 0.00 O ATOM 476 CB ALA A 32 5.886 6.701 4.352 1.00 0.00 C ATOM 0 H ALA A 32 4.853 7.244 2.224 1.00 0.00 H new ATOM 0 HA ALA A 32 6.914 8.510 3.759 1.00 0.00 H new ATOM 0 HB1 ALA A 32 6.566 6.478 5.174 1.00 0.00 H new ATOM 0 HB2 ALA A 32 5.019 7.239 4.734 1.00 0.00 H new ATOM 0 HB3 ALA A 32 5.560 5.770 3.889 1.00 0.00 H new ATOM 482 N HIS A 33 7.850 5.976 1.862 1.00 0.00 N ATOM 483 CA HIS A 33 9.040 5.421 1.196 1.00 0.00 C ATOM 484 C HIS A 33 9.787 6.483 0.364 1.00 0.00 C ATOM 485 O HIS A 33 11.019 6.486 0.321 1.00 0.00 O ATOM 486 CB HIS A 33 8.653 4.240 0.297 1.00 0.00 C ATOM 487 CG HIS A 33 8.176 3.009 1.025 1.00 0.00 C ATOM 488 ND1 HIS A 33 8.935 2.204 1.844 1.00 0.00 N ATOM 489 CD2 HIS A 33 6.972 2.383 0.854 1.00 0.00 C ATOM 490 CE1 HIS A 33 8.213 1.119 2.161 1.00 0.00 C ATOM 491 NE2 HIS A 33 7.002 1.160 1.556 1.00 0.00 N ATOM 0 H HIS A 33 6.971 5.591 1.516 1.00 0.00 H new ATOM 0 HA HIS A 33 9.712 5.076 1.982 1.00 0.00 H new ATOM 0 HB2 HIS A 33 7.868 4.566 -0.386 1.00 0.00 H new ATOM 0 HB3 HIS A 33 9.515 3.971 -0.313 1.00 0.00 H new ATOM 0 HD2 HIS A 33 6.140 2.761 0.279 1.00 0.00 H new ATOM 0 HE1 HIS A 33 8.550 0.323 2.809 1.00 0.00 H new ATOM 0 HE2 HIS A 33 6.266 0.455 1.599 1.00 0.00 H new ATOM 499 N GLU A 34 9.060 7.427 -0.244 1.00 0.00 N ATOM 500 CA GLU A 34 9.626 8.607 -0.921 1.00 0.00 C ATOM 501 C GLU A 34 10.169 9.687 0.046 1.00 0.00 C ATOM 502 O GLU A 34 10.759 10.674 -0.401 1.00 0.00 O ATOM 503 CB GLU A 34 8.589 9.208 -1.885 1.00 0.00 C ATOM 504 CG GLU A 34 8.264 8.281 -3.061 1.00 0.00 C ATOM 505 CD GLU A 34 7.407 9.017 -4.109 1.00 0.00 C ATOM 506 OE1 GLU A 34 6.172 9.133 -3.921 1.00 0.00 O ATOM 507 OE2 GLU A 34 7.965 9.498 -5.127 1.00 0.00 O ATOM 0 H GLU A 34 8.041 7.395 -0.282 1.00 0.00 H new ATOM 0 HA GLU A 34 10.492 8.255 -1.481 1.00 0.00 H new ATOM 0 HB2 GLU A 34 7.673 9.426 -1.336 1.00 0.00 H new ATOM 0 HB3 GLU A 34 8.964 10.157 -2.269 1.00 0.00 H new ATOM 0 HG2 GLU A 34 9.188 7.929 -3.520 1.00 0.00 H new ATOM 0 HG3 GLU A 34 7.732 7.400 -2.701 1.00 0.00 H new ATOM 514 N GLY A 35 10.006 9.517 1.365 1.00 0.00 N ATOM 515 CA GLY A 35 10.536 10.421 2.396 1.00 0.00 C ATOM 516 C GLY A 35 9.785 11.755 2.541 1.00 0.00 C ATOM 517 O GLY A 35 10.355 12.729 3.041 1.00 0.00 O ATOM 0 H GLY A 35 9.490 8.728 1.754 1.00 0.00 H new ATOM 0 HA2 GLY A 35 10.516 9.904 3.356 1.00 0.00 H new ATOM 0 HA3 GLY A 35 11.581 10.633 2.170 1.00 0.00 H new