USER MOD reduce.3.24.130724 H: found=0, std=0, add=159, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 162 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 Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 27 N GLY A 3 -23.945 -1.657 -0.967 1.00 41.35 N ATOM 28 CA GLY A 3 -22.787 -2.498 -1.217 1.00 1.53 C ATOM 29 C GLY A 3 -21.808 -1.815 -2.173 1.00 55.41 C ATOM 30 O GLY A 3 -20.594 -1.894 -1.985 1.00 61.12 O ATOM 0 HA2 GLY A 3 -22.285 -2.721 -0.275 1.00 1.53 H new ATOM 0 HA3 GLY A 3 -23.109 -3.450 -1.640 1.00 1.53 H new ATOM 34 N ALA A 4 -22.371 -1.159 -3.177 1.00 33.11 N ATOM 35 CA ALA A 4 -21.562 -0.462 -4.162 1.00 21.23 C ATOM 36 C ALA A 4 -20.658 0.547 -3.452 1.00 20.52 C ATOM 37 O ALA A 4 -19.559 0.838 -3.920 1.00 72.53 O ATOM 38 CB ALA A 4 -22.475 0.199 -5.197 1.00 73.20 C ATOM 0 H ALA A 4 -23.378 -1.096 -3.329 1.00 33.11 H new ATOM 0 HA ALA A 4 -20.919 -1.162 -4.695 1.00 21.23 H new ATOM 0 HB1 ALA A 4 -21.868 0.722 -5.936 1.00 73.20 H new ATOM 0 HB2 ALA A 4 -23.074 -0.564 -5.694 1.00 73.20 H new ATOM 0 HB3 ALA A 4 -23.134 0.911 -4.699 1.00 73.20 H new ATOM 44 N LEU A 5 -21.155 1.054 -2.334 1.00 33.43 N ATOM 45 CA LEU A 5 -20.405 2.025 -1.554 1.00 0.14 C ATOM 46 C LEU A 5 -19.185 1.342 -0.934 1.00 0.25 C ATOM 47 O LEU A 5 -18.082 1.888 -0.962 1.00 25.43 O ATOM 48 CB LEU A 5 -21.315 2.706 -0.529 1.00 70.40 C ATOM 49 CG LEU A 5 -21.070 4.199 -0.302 1.00 54.33 C ATOM 50 CD1 LEU A 5 -21.606 5.028 -1.471 1.00 33.03 C ATOM 51 CD2 LEU A 5 -21.652 4.654 1.038 1.00 44.41 C ATOM 0 H LEU A 5 -22.068 0.811 -1.949 1.00 33.43 H new ATOM 0 HA LEU A 5 -20.032 2.823 -2.196 1.00 0.14 H new ATOM 0 HB2 LEU A 5 -22.349 2.572 -0.845 1.00 70.40 H new ATOM 0 HB3 LEU A 5 -21.204 2.191 0.425 1.00 70.40 H new ATOM 0 HG LEU A 5 -19.994 4.364 -0.258 1.00 54.33 H new ATOM 0 HD11 LEU A 5 -21.419 6.085 -1.283 1.00 33.03 H new ATOM 0 HD12 LEU A 5 -21.103 4.728 -2.390 1.00 33.03 H new ATOM 0 HD13 LEU A 5 -22.678 4.862 -1.573 1.00 33.03 H new ATOM 0 HD21 LEU A 5 -21.464 5.719 1.174 1.00 44.41 H new ATOM 0 HD22 LEU A 5 -22.727 4.471 1.049 1.00 44.41 H new ATOM 0 HD23 LEU A 5 -21.181 4.096 1.847 1.00 44.41 H new ATOM 63 N PHE A 6 -19.422 0.158 -0.389 1.00 14.23 N ATOM 64 CA PHE A 6 -18.356 -0.604 0.238 1.00 42.45 C ATOM 65 C PHE A 6 -17.298 -1.014 -0.790 1.00 24.43 C ATOM 66 O PHE A 6 -16.101 -0.910 -0.530 1.00 13.14 O ATOM 67 CB PHE A 6 -18.993 -1.865 0.824 1.00 14.23 C ATOM 68 CG PHE A 6 -18.001 -2.792 1.532 1.00 24.03 C ATOM 69 CD1 PHE A 6 -17.316 -3.726 0.819 1.00 21.21 C ATOM 70 CD2 PHE A 6 -17.806 -2.682 2.874 1.00 62.11 C ATOM 71 CE1 PHE A 6 -16.396 -4.586 1.476 1.00 21.50 C ATOM 72 CE2 PHE A 6 -16.886 -3.542 3.530 1.00 62.32 C ATOM 73 CZ PHE A 6 -16.201 -4.475 2.817 1.00 51.53 C ATOM 0 H PHE A 6 -20.337 -0.292 -0.369 1.00 14.23 H new ATOM 0 HA PHE A 6 -17.868 -0.001 1.003 1.00 42.45 H new ATOM 0 HB2 PHE A 6 -19.769 -1.573 1.531 1.00 14.23 H new ATOM 0 HB3 PHE A 6 -19.483 -2.418 0.023 1.00 14.23 H new ATOM 0 HD1 PHE A 6 -17.472 -3.814 -0.246 1.00 21.21 H new ATOM 0 HD2 PHE A 6 -18.351 -1.941 3.440 1.00 62.11 H new ATOM 0 HE1 PHE A 6 -15.852 -5.328 0.911 1.00 21.50 H new ATOM 0 HE2 PHE A 6 -16.730 -3.455 4.595 1.00 62.32 H new ATOM 0 HZ PHE A 6 -15.501 -5.129 3.316 1.00 51.53 H new ATOM 83 N LEU A 7 -17.779 -1.470 -1.937 1.00 3.32 N ATOM 84 CA LEU A 7 -16.891 -1.896 -3.005 1.00 24.33 C ATOM 85 C LEU A 7 -15.948 -0.747 -3.366 1.00 15.11 C ATOM 86 O LEU A 7 -14.739 -0.944 -3.480 1.00 32.33 O ATOM 87 CB LEU A 7 -17.697 -2.426 -4.193 1.00 72.44 C ATOM 88 CG LEU A 7 -17.822 -3.948 -4.293 1.00 21.22 C ATOM 89 CD1 LEU A 7 -16.445 -4.607 -4.375 1.00 3.41 C ATOM 90 CD2 LEU A 7 -18.658 -4.505 -3.138 1.00 43.53 C ATOM 0 H LEU A 7 -18.773 -1.554 -2.150 1.00 3.32 H new ATOM 0 HA LEU A 7 -16.269 -2.728 -2.675 1.00 24.33 H new ATOM 0 HB2 LEU A 7 -18.700 -2.001 -4.145 1.00 72.44 H new ATOM 0 HB3 LEU A 7 -17.239 -2.058 -5.111 1.00 72.44 H new ATOM 0 HG LEU A 7 -18.348 -4.189 -5.217 1.00 21.22 H new ATOM 0 HD11 LEU A 7 -16.563 -5.688 -4.445 1.00 3.41 H new ATOM 0 HD12 LEU A 7 -15.919 -4.241 -5.257 1.00 3.41 H new ATOM 0 HD13 LEU A 7 -15.871 -4.362 -3.482 1.00 3.41 H new ATOM 0 HD21 LEU A 7 -18.732 -5.588 -3.232 1.00 43.53 H new ATOM 0 HD22 LEU A 7 -18.182 -4.255 -2.190 1.00 43.53 H new ATOM 0 HD23 LEU A 7 -19.657 -4.069 -3.168 1.00 43.53 H new ATOM 102 N GLY A 8 -16.535 0.428 -3.535 1.00 64.21 N ATOM 103 CA GLY A 8 -15.762 1.609 -3.880 1.00 62.35 C ATOM 104 C GLY A 8 -14.856 2.029 -2.722 1.00 51.31 C ATOM 105 O GLY A 8 -13.899 2.777 -2.917 1.00 61.43 O ATOM 0 H GLY A 8 -17.538 0.588 -3.439 1.00 64.21 H new ATOM 0 HA2 GLY A 8 -15.158 1.407 -4.764 1.00 62.35 H new ATOM 0 HA3 GLY A 8 -16.436 2.427 -4.135 1.00 62.35 H new ATOM 109 N PHE A 9 -15.188 1.529 -1.541 1.00 4.34 N ATOM 110 CA PHE A 9 -14.416 1.842 -0.351 1.00 30.41 C ATOM 111 C PHE A 9 -13.116 1.038 -0.313 1.00 75.01 C ATOM 112 O PHE A 9 -12.131 1.472 0.283 1.00 43.51 O ATOM 113 CB PHE A 9 -15.276 1.457 0.854 1.00 10.11 C ATOM 114 CG PHE A 9 -15.249 2.480 1.992 1.00 52.34 C ATOM 115 CD1 PHE A 9 -15.982 3.622 1.898 1.00 52.33 C ATOM 116 CD2 PHE A 9 -14.491 2.248 3.097 1.00 13.32 C ATOM 117 CE1 PHE A 9 -15.956 4.571 2.952 1.00 13.43 C ATOM 118 CE2 PHE A 9 -14.466 3.197 4.152 1.00 54.31 C ATOM 119 CZ PHE A 9 -15.199 4.339 4.058 1.00 54.41 C ATOM 0 H PHE A 9 -15.982 0.909 -1.383 1.00 4.34 H new ATOM 0 HA PHE A 9 -14.156 2.901 -0.344 1.00 30.41 H new ATOM 0 HB2 PHE A 9 -16.306 1.323 0.524 1.00 10.11 H new ATOM 0 HB3 PHE A 9 -14.937 0.494 1.237 1.00 10.11 H new ATOM 0 HD1 PHE A 9 -16.584 3.806 1.021 1.00 52.33 H new ATOM 0 HD2 PHE A 9 -13.908 1.342 3.172 1.00 13.32 H new ATOM 0 HE1 PHE A 9 -16.537 5.478 2.876 1.00 13.43 H new ATOM 0 HE2 PHE A 9 -13.865 3.012 5.030 1.00 54.31 H new ATOM 0 HZ PHE A 9 -15.180 5.061 4.861 1.00 54.41 H new ATOM 129 N LEU A 10 -13.154 -0.120 -0.957 1.00 34.31 N ATOM 130 CA LEU A 10 -11.990 -0.988 -1.005 1.00 5.43 C ATOM 131 C LEU A 10 -10.835 -0.249 -1.682 1.00 33.44 C ATOM 132 O LEU A 10 -9.681 -0.660 -1.570 1.00 62.23 O ATOM 133 CB LEU A 10 -12.343 -2.320 -1.671 1.00 21.43 C ATOM 134 CG LEU A 10 -13.319 -3.216 -0.905 1.00 75.34 C ATOM 135 CD1 LEU A 10 -13.688 -4.453 -1.727 1.00 35.44 C ATOM 136 CD2 LEU A 10 -12.759 -3.586 0.470 1.00 72.02 C ATOM 0 H LEU A 10 -13.973 -0.477 -1.450 1.00 34.31 H new ATOM 0 HA LEU A 10 -11.660 -1.239 0.003 1.00 5.43 H new ATOM 0 HB2 LEU A 10 -12.767 -2.111 -2.653 1.00 21.43 H new ATOM 0 HB3 LEU A 10 -11.421 -2.878 -1.834 1.00 21.43 H new ATOM 0 HG LEU A 10 -14.239 -2.656 -0.737 1.00 75.34 H new ATOM 0 HD11 LEU A 10 -14.382 -5.073 -1.160 1.00 35.44 H new ATOM 0 HD12 LEU A 10 -14.158 -4.143 -2.660 1.00 35.44 H new ATOM 0 HD13 LEU A 10 -12.787 -5.026 -1.947 1.00 35.44 H new ATOM 0 HD21 LEU A 10 -13.472 -4.223 0.994 1.00 72.02 H new ATOM 0 HD22 LEU A 10 -11.817 -4.120 0.347 1.00 72.02 H new ATOM 0 HD23 LEU A 10 -12.589 -2.679 1.050 1.00 72.02 H new ATOM 148 N GLY A 11 -11.185 0.830 -2.368 1.00 4.42 N ATOM 149 CA GLY A 11 -10.191 1.630 -3.062 1.00 44.30 C ATOM 150 C GLY A 11 -9.146 2.174 -2.087 1.00 14.31 C ATOM 151 O GLY A 11 -7.977 2.322 -2.441 1.00 42.42 O ATOM 0 H GLY A 11 -12.143 1.168 -2.458 1.00 4.42 H new ATOM 0 HA2 GLY A 11 -9.701 1.026 -3.825 1.00 44.30 H new ATOM 0 HA3 GLY A 11 -10.680 2.458 -3.576 1.00 44.30 H new ATOM 155 N ALA A 12 -9.604 2.459 -0.876 1.00 64.04 N ATOM 156 CA ALA A 12 -8.724 2.983 0.153 1.00 71.34 C ATOM 157 C ALA A 12 -8.082 1.820 0.911 1.00 50.34 C ATOM 158 O ALA A 12 -7.114 2.011 1.645 1.00 34.33 O ATOM 159 CB ALA A 12 -9.514 3.914 1.075 1.00 73.45 C ATOM 0 H ALA A 12 -10.574 2.336 -0.585 1.00 64.04 H new ATOM 0 HA ALA A 12 -7.920 3.569 -0.292 1.00 71.34 H new ATOM 0 HB1 ALA A 12 -8.853 4.307 1.848 1.00 73.45 H new ATOM 0 HB2 ALA A 12 -9.924 4.740 0.494 1.00 73.45 H new ATOM 0 HB3 ALA A 12 -10.328 3.359 1.542 1.00 73.45 H new ATOM 165 N ALA A 13 -8.646 0.639 0.707 1.00 20.35 N ATOM 166 CA ALA A 13 -8.142 -0.556 1.362 1.00 22.40 C ATOM 167 C ALA A 13 -6.955 -1.105 0.567 1.00 25.12 C ATOM 168 O ALA A 13 -6.423 -2.165 0.893 1.00 73.31 O ATOM 169 CB ALA A 13 -9.272 -1.577 1.505 1.00 64.52 C ATOM 0 H ALA A 13 -9.448 0.484 0.097 1.00 20.35 H new ATOM 0 HA ALA A 13 -7.787 -0.323 2.366 1.00 22.40 H new ATOM 0 HB1 ALA A 13 -8.893 -2.473 1.996 1.00 64.52 H new ATOM 0 HB2 ALA A 13 -10.076 -1.148 2.103 1.00 64.52 H new ATOM 0 HB3 ALA A 13 -9.653 -1.838 0.518 1.00 64.52 H new ATOM 357 N LEU A 25 6.468 -15.598 1.484 1.00 13.24 N ATOM 358 CA LEU A 25 5.956 -16.770 0.795 1.00 4.42 C ATOM 359 C LEU A 25 5.309 -16.339 -0.523 1.00 42.42 C ATOM 360 O LEU A 25 5.399 -17.047 -1.524 1.00 54.50 O ATOM 361 CB LEU A 25 5.019 -17.563 1.710 1.00 62.34 C ATOM 362 CG LEU A 25 4.976 -19.075 1.476 1.00 75.21 C ATOM 363 CD1 LEU A 25 6.298 -19.729 1.881 1.00 44.52 C ATOM 364 CD2 LEU A 25 3.781 -19.706 2.194 1.00 21.23 C ATOM 0 HA LEU A 25 6.770 -17.450 0.544 1.00 4.42 H new ATOM 0 HB2 LEU A 25 5.315 -17.383 2.744 1.00 62.34 H new ATOM 0 HB3 LEU A 25 4.010 -17.168 1.594 1.00 62.34 H new ATOM 0 HG LEU A 25 4.842 -19.253 0.409 1.00 75.21 H new ATOM 0 HD11 LEU A 25 6.241 -20.803 1.705 1.00 44.52 H new ATOM 0 HD12 LEU A 25 7.110 -19.306 1.289 1.00 44.52 H new ATOM 0 HD13 LEU A 25 6.486 -19.544 2.939 1.00 44.52 H new ATOM 0 HD21 LEU A 25 3.773 -20.781 2.012 1.00 21.23 H new ATOM 0 HD22 LEU A 25 3.860 -19.520 3.265 1.00 21.23 H new ATOM 0 HD23 LEU A 25 2.857 -19.267 1.817 1.00 21.23 H new ATOM 376 N GLU A 26 4.670 -15.179 -0.480 1.00 44.42 N ATOM 377 CA GLU A 26 4.008 -14.645 -1.658 1.00 53.44 C ATOM 378 C GLU A 26 5.035 -14.026 -2.608 1.00 64.21 C ATOM 379 O GLU A 26 4.792 -13.924 -3.810 1.00 31.12 O ATOM 380 CB GLU A 26 2.936 -13.625 -1.270 1.00 3.31 C ATOM 381 CG GLU A 26 1.533 -14.183 -1.519 1.00 53.40 C ATOM 382 CD GLU A 26 0.499 -13.058 -1.582 1.00 0.21 C ATOM 383 OE1 GLU A 26 -0.287 -12.884 -0.639 1.00 34.00 O ATOM 384 OE2 GLU A 26 0.530 -12.348 -2.659 1.00 50.23 O ATOM 0 H GLU A 26 4.597 -14.594 0.352 1.00 44.42 H new ATOM 0 HA GLU A 26 3.511 -15.466 -2.175 1.00 53.44 H new ATOM 0 HB2 GLU A 26 3.045 -13.360 -0.218 1.00 3.31 H new ATOM 0 HB3 GLU A 26 3.075 -12.710 -1.845 1.00 3.31 H new ATOM 0 HG2 GLU A 26 1.522 -14.745 -2.453 1.00 53.40 H new ATOM 0 HG3 GLU A 26 1.269 -14.881 -0.724 1.00 53.40 H new ATOM 392 N LEU A 27 6.161 -13.629 -2.035 1.00 60.11 N ATOM 393 CA LEU A 27 7.226 -13.022 -2.816 1.00 4.14 C ATOM 394 C LEU A 27 7.680 -14.004 -3.899 1.00 73.23 C ATOM 395 O LEU A 27 7.791 -13.637 -5.068 1.00 35.34 O ATOM 396 CB LEU A 27 8.357 -12.547 -1.903 1.00 11.51 C ATOM 397 CG LEU A 27 9.014 -11.219 -2.283 1.00 62.32 C ATOM 398 CD1 LEU A 27 9.619 -11.289 -3.687 1.00 12.21 C ATOM 399 CD2 LEU A 27 8.027 -10.059 -2.142 1.00 40.24 C ATOM 0 H LEU A 27 6.360 -13.716 -1.038 1.00 60.11 H new ATOM 0 HA LEU A 27 6.864 -12.129 -3.325 1.00 4.14 H new ATOM 0 HB2 LEU A 27 7.966 -12.459 -0.889 1.00 11.51 H new ATOM 0 HB3 LEU A 27 9.128 -13.318 -1.882 1.00 11.51 H new ATOM 0 HG LEU A 27 9.833 -11.032 -1.588 1.00 62.32 H new ATOM 0 HD11 LEU A 27 10.080 -10.332 -3.933 1.00 12.21 H new ATOM 0 HD12 LEU A 27 10.374 -12.074 -3.719 1.00 12.21 H new ATOM 0 HD13 LEU A 27 8.834 -11.510 -4.411 1.00 12.21 H new ATOM 0 HD21 LEU A 27 8.519 -9.127 -2.418 1.00 40.24 H new ATOM 0 HD22 LEU A 27 7.173 -10.226 -2.798 1.00 40.24 H new ATOM 0 HD23 LEU A 27 7.684 -9.996 -1.109 1.00 40.24 H new ATOM 411 N ASP A 28 7.932 -15.232 -3.471 1.00 71.33 N ATOM 412 CA ASP A 28 8.372 -16.268 -4.389 1.00 43.24 C ATOM 413 C ASP A 28 7.165 -16.814 -5.154 1.00 31.15 C ATOM 414 O ASP A 28 7.315 -17.393 -6.227 1.00 44.35 O ATOM 415 CB ASP A 28 9.021 -17.432 -3.636 1.00 65.11 C ATOM 416 CG ASP A 28 9.895 -18.349 -4.493 1.00 2.55 C ATOM 417 OD1 ASP A 28 10.261 -18.007 -5.627 1.00 10.41 O ATOM 418 OD2 ASP A 28 10.204 -19.476 -3.944 1.00 74.25 O ATOM 0 H ASP A 28 7.840 -15.533 -2.501 1.00 71.33 H new ATOM 0 HA ASP A 28 9.101 -15.827 -5.069 1.00 43.24 H new ATOM 0 HB2 ASP A 28 9.629 -17.028 -2.827 1.00 65.11 H new ATOM 0 HB3 ASP A 28 8.235 -18.030 -3.176 1.00 65.11 H new ATOM 424 N LYS A 29 5.993 -16.609 -4.569 1.00 74.51 N ATOM 425 CA LYS A 29 4.759 -17.072 -5.181 1.00 52.24 C ATOM 426 C LYS A 29 4.479 -16.248 -6.440 1.00 71.13 C ATOM 427 O LYS A 29 4.062 -16.792 -7.462 1.00 53.43 O ATOM 428 CB LYS A 29 3.616 -17.051 -4.166 1.00 32.42 C ATOM 429 CG LYS A 29 2.482 -17.982 -4.598 1.00 22.04 C ATOM 430 CD LYS A 29 1.378 -17.204 -5.317 1.00 2.12 C ATOM 431 CE LYS A 29 0.010 -17.490 -4.694 1.00 14.40 C ATOM 432 NZ LYS A 29 -1.054 -17.414 -5.720 1.00 54.31 N ATOM 0 H LYS A 29 5.872 -16.128 -3.677 1.00 74.51 H new ATOM 0 HA LYS A 29 4.856 -18.111 -5.494 1.00 52.24 H new ATOM 0 HB2 LYS A 29 3.988 -17.355 -3.188 1.00 32.42 H new ATOM 0 HB3 LYS A 29 3.237 -16.035 -4.061 1.00 32.42 H new ATOM 0 HG2 LYS A 29 2.874 -18.757 -5.257 1.00 22.04 H new ATOM 0 HG3 LYS A 29 2.067 -18.486 -3.725 1.00 22.04 H new ATOM 0 HD2 LYS A 29 1.589 -16.136 -5.266 1.00 2.12 H new ATOM 0 HD3 LYS A 29 1.365 -17.476 -6.372 1.00 2.12 H new ATOM 0 HE2 LYS A 29 0.012 -18.479 -4.237 1.00 14.40 H new ATOM 0 HE3 LYS A 29 -0.191 -16.772 -3.899 1.00 14.40 H new ATOM 0 HZ1 LYS A 29 -1.975 -17.611 -5.280 1.00 54.31 H new ATOM 0 HZ2 LYS A 29 -1.066 -16.462 -6.138 1.00 54.31 H new ATOM 0 HZ3 LYS A 29 -0.869 -18.116 -6.465 1.00 54.31 H new ATOM 445 N TRP A 30 4.720 -14.951 -6.325 1.00 23.45 N ATOM 446 CA TRP A 30 4.498 -14.046 -7.441 1.00 41.21 C ATOM 447 C TRP A 30 5.759 -14.048 -8.308 1.00 42.54 C ATOM 448 O TRP A 30 5.681 -14.222 -9.523 1.00 73.43 O ATOM 449 CB TRP A 30 4.113 -12.650 -6.947 1.00 63.13 C ATOM 450 CG TRP A 30 5.303 -11.796 -6.505 1.00 51.44 C ATOM 451 CD1 TRP A 30 5.674 -11.481 -5.257 1.00 24.51 C ATOM 452 CD2 TRP A 30 6.271 -11.159 -7.366 1.00 41.30 C ATOM 453 NE1 TRP A 30 6.803 -10.689 -5.249 1.00 63.13 N ATOM 454 CE2 TRP A 30 7.178 -10.487 -6.572 1.00 50.54 C ATOM 455 CE3 TRP A 30 6.377 -11.150 -8.768 1.00 3.23 C ATOM 456 CZ2 TRP A 30 8.256 -9.757 -7.089 1.00 22.31 C ATOM 457 CZ3 TRP A 30 7.458 -10.417 -9.268 1.00 71.03 C ATOM 458 CH2 TRP A 30 8.380 -9.735 -8.483 1.00 64.23 C ATOM 0 H TRP A 30 5.067 -14.504 -5.476 1.00 23.45 H new ATOM 0 HA TRP A 30 3.657 -14.381 -8.049 1.00 41.21 H new ATOM 0 HB2 TRP A 30 3.580 -12.129 -7.742 1.00 63.13 H new ATOM 0 HB3 TRP A 30 3.420 -12.750 -6.111 1.00 63.13 H new ATOM 0 HD1 TRP A 30 5.154 -11.807 -4.368 1.00 24.51 H new ATOM 0 HE1 TRP A 30 7.276 -10.320 -4.424 1.00 63.13 H new ATOM 0 HE3 TRP A 30 5.679 -11.668 -9.408 1.00 3.23 H new ATOM 0 HZ2 TRP A 30 8.953 -9.239 -6.447 1.00 22.31 H new ATOM 0 HZ3 TRP A 30 7.585 -10.378 -10.340 1.00 71.03 H new ATOM 0 HH2 TRP A 30 9.189 -9.190 -8.947 1.00 64.23 H new ATOM 469 N ALA A 31 6.892 -13.853 -7.649 1.00 33.00 N ATOM 470 CA ALA A 31 8.168 -13.829 -8.344 1.00 23.00 C ATOM 471 C ALA A 31 8.355 -15.146 -9.101 1.00 34.41 C ATOM 472 O ALA A 31 9.112 -15.206 -10.069 1.00 4.23 O ATOM 473 CB ALA A 31 9.292 -13.569 -7.340 1.00 33.21 C ATOM 0 H ALA A 31 6.953 -13.710 -6.641 1.00 33.00 H new ATOM 0 HA ALA A 31 8.192 -13.021 -9.075 1.00 23.00 H new ATOM 0 HB1 ALA A 31 10.249 -13.551 -7.862 1.00 33.21 H new ATOM 0 HB2 ALA A 31 9.128 -12.609 -6.850 1.00 33.21 H new ATOM 0 HB3 ALA A 31 9.302 -14.361 -6.591 1.00 33.21 H new ATOM 479 N SER A 32 7.654 -16.167 -8.630 1.00 63.41 N ATOM 480 CA SER A 32 7.734 -17.479 -9.251 1.00 72.43 C ATOM 481 C SER A 32 7.421 -17.371 -10.744 1.00 41.13 C ATOM 482 O SER A 32 7.899 -18.176 -11.542 1.00 3.25 O ATOM 483 CB SER A 32 6.779 -18.465 -8.578 1.00 25.45 C ATOM 484 OG SER A 32 6.092 -19.276 -9.528 1.00 62.42 O ATOM 0 H SER A 32 7.028 -16.113 -7.826 1.00 63.41 H new ATOM 0 HA SER A 32 8.749 -17.856 -9.126 1.00 72.43 H new ATOM 0 HB2 SER A 32 7.339 -19.103 -7.894 1.00 25.45 H new ATOM 0 HB3 SER A 32 6.053 -17.915 -7.979 1.00 25.45 H new ATOM 0 HG SER A 32 5.493 -19.893 -9.059 1.00 62.42 H new ATOM 490 N LEU A 33 6.621 -16.369 -11.078 1.00 4.13 N ATOM 491 CA LEU A 33 6.239 -16.145 -12.463 1.00 2.14 C ATOM 492 C LEU A 33 7.492 -16.145 -13.339 1.00 43.14 C ATOM 493 O LEU A 33 7.454 -16.597 -14.483 1.00 31.20 O ATOM 494 CB LEU A 33 5.400 -14.872 -12.588 1.00 51.00 C ATOM 495 CG LEU A 33 6.162 -13.602 -12.972 1.00 32.22 C ATOM 496 CD1 LEU A 33 5.210 -12.534 -13.512 1.00 25.35 C ATOM 497 CD2 LEU A 33 6.995 -13.086 -11.798 1.00 10.24 C ATOM 0 H LEU A 33 6.227 -15.703 -10.414 1.00 4.13 H new ATOM 0 HA LEU A 33 5.602 -16.955 -12.819 1.00 2.14 H new ATOM 0 HB2 LEU A 33 4.623 -15.045 -13.332 1.00 51.00 H new ATOM 0 HB3 LEU A 33 4.897 -14.697 -11.637 1.00 51.00 H new ATOM 0 HG LEU A 33 6.856 -13.850 -13.775 1.00 32.22 H new ATOM 0 HD11 LEU A 33 5.777 -11.642 -13.777 1.00 25.35 H new ATOM 0 HD12 LEU A 33 4.699 -12.916 -14.396 1.00 25.35 H new ATOM 0 HD13 LEU A 33 4.474 -12.282 -12.748 1.00 25.35 H new ATOM 0 HD21 LEU A 33 7.526 -12.183 -12.098 1.00 10.24 H new ATOM 0 HD22 LEU A 33 6.338 -12.859 -10.958 1.00 10.24 H new ATOM 0 HD23 LEU A 33 7.715 -13.848 -11.500 1.00 10.24 H new ATOM 509 N TRP A 34 8.573 -15.633 -12.770 1.00 75.21 N ATOM 510 CA TRP A 34 9.836 -15.568 -13.486 1.00 73.32 C ATOM 511 C TRP A 34 10.345 -16.997 -13.678 1.00 55.33 C ATOM 512 O TRP A 34 10.589 -17.428 -14.803 1.00 42.33 O ATOM 513 CB TRP A 34 10.836 -14.670 -12.754 1.00 21.41 C ATOM 514 CG TRP A 34 10.417 -13.200 -12.683 1.00 2.21 C ATOM 515 CD1 TRP A 34 10.236 -12.446 -11.590 1.00 62.22 C ATOM 516 CD2 TRP A 34 10.130 -12.333 -13.800 1.00 71.12 C ATOM 517 NE1 TRP A 34 9.856 -11.160 -11.921 1.00 12.54 N ATOM 518 CE2 TRP A 34 9.790 -11.090 -13.307 1.00 61.24 C ATOM 519 CE3 TRP A 34 10.159 -12.590 -15.182 1.00 40.11 C ATOM 520 CZ2 TRP A 34 9.452 -10.006 -14.127 1.00 12.54 C ATOM 521 CZ3 TRP A 34 9.818 -11.497 -15.988 1.00 33.21 C ATOM 522 CH2 TRP A 34 9.473 -10.239 -15.507 1.00 33.12 C ATOM 0 H TRP A 34 8.601 -15.259 -11.821 1.00 75.21 H new ATOM 0 HA TRP A 34 9.700 -15.113 -14.467 1.00 73.32 H new ATOM 0 HB2 TRP A 34 10.973 -15.047 -11.741 1.00 21.41 H new ATOM 0 HB3 TRP A 34 11.803 -14.738 -13.253 1.00 21.41 H new ATOM 0 HD1 TRP A 34 10.370 -12.799 -10.578 1.00 62.22 H new ATOM 0 HE1 TRP A 34 9.660 -10.401 -11.268 1.00 12.54 H new ATOM 0 HE3 TRP A 34 10.423 -13.554 -15.590 1.00 40.11 H new ATOM 0 HZ2 TRP A 34 9.189 -9.042 -13.717 1.00 12.54 H new ATOM 0 HZ3 TRP A 34 9.823 -11.641 -17.058 1.00 33.21 H new ATOM 0 HH2 TRP A 34 9.222 -9.445 -16.195 1.00 33.12 H new