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 72:sc= 1.14 USER MOD ----------------------------------------------------------------- ATOM 27 N GLY A 3 -23.982 -1.631 -1.886 1.00 13.14 N ATOM 28 CA GLY A 3 -22.857 -2.525 -2.109 1.00 24.14 C ATOM 29 C GLY A 3 -21.732 -1.812 -2.862 1.00 64.13 C ATOM 30 O GLY A 3 -20.555 -2.060 -2.604 1.00 22.25 O ATOM 0 HA2 GLY A 3 -22.484 -2.892 -1.153 1.00 24.14 H new ATOM 0 HA3 GLY A 3 -23.186 -3.395 -2.678 1.00 24.14 H new ATOM 34 N ALA A 4 -22.133 -0.942 -3.777 1.00 25.54 N ATOM 35 CA ALA A 4 -21.174 -0.192 -4.569 1.00 73.45 C ATOM 36 C ALA A 4 -20.397 0.759 -3.654 1.00 35.34 C ATOM 37 O ALA A 4 -19.244 1.085 -3.929 1.00 75.25 O ATOM 38 CB ALA A 4 -21.903 0.546 -5.692 1.00 33.41 C ATOM 0 H ALA A 4 -23.110 -0.740 -3.988 1.00 25.54 H new ATOM 0 HA ALA A 4 -20.454 -0.864 -5.036 1.00 73.45 H new ATOM 0 HB1 ALA A 4 -21.182 1.108 -6.286 1.00 33.41 H new ATOM 0 HB2 ALA A 4 -22.414 -0.175 -6.330 1.00 33.41 H new ATOM 0 HB3 ALA A 4 -22.633 1.232 -5.263 1.00 33.41 H new ATOM 44 N LEU A 5 -21.062 1.177 -2.588 1.00 51.33 N ATOM 45 CA LEU A 5 -20.449 2.083 -1.632 1.00 1.54 C ATOM 46 C LEU A 5 -19.318 1.358 -0.901 1.00 45.30 C ATOM 47 O LEU A 5 -18.246 1.925 -0.691 1.00 70.33 O ATOM 48 CB LEU A 5 -21.507 2.673 -0.698 1.00 5.21 C ATOM 49 CG LEU A 5 -21.477 4.193 -0.524 1.00 51.34 C ATOM 50 CD1 LEU A 5 -22.180 4.893 -1.687 1.00 21.33 C ATOM 51 CD2 LEU A 5 -22.062 4.601 0.829 1.00 44.12 C ATOM 0 H LEU A 5 -22.019 0.905 -2.365 1.00 51.33 H new ATOM 0 HA LEU A 5 -20.002 2.934 -2.146 1.00 1.54 H new ATOM 0 HB2 LEU A 5 -22.491 2.389 -1.071 1.00 5.21 H new ATOM 0 HB3 LEU A 5 -21.394 2.213 0.284 1.00 5.21 H new ATOM 0 HG LEU A 5 -20.436 4.517 -0.536 1.00 51.34 H new ATOM 0 HD11 LEU A 5 -22.144 5.972 -1.538 1.00 21.33 H new ATOM 0 HD12 LEU A 5 -21.679 4.639 -2.621 1.00 21.33 H new ATOM 0 HD13 LEU A 5 -23.219 4.568 -1.733 1.00 21.33 H new ATOM 0 HD21 LEU A 5 -22.029 5.686 0.927 1.00 44.12 H new ATOM 0 HD22 LEU A 5 -23.096 4.262 0.896 1.00 44.12 H new ATOM 0 HD23 LEU A 5 -21.479 4.146 1.630 1.00 44.12 H new ATOM 63 N PHE A 6 -19.596 0.117 -0.531 1.00 52.00 N ATOM 64 CA PHE A 6 -18.615 -0.691 0.173 1.00 33.33 C ATOM 65 C PHE A 6 -17.493 -1.136 -0.769 1.00 64.32 C ATOM 66 O PHE A 6 -16.337 -1.232 -0.361 1.00 64.34 O ATOM 67 CB PHE A 6 -19.347 -1.930 0.695 1.00 44.50 C ATOM 68 CG PHE A 6 -18.418 -3.043 1.182 1.00 32.54 C ATOM 69 CD1 PHE A 6 -18.186 -3.203 2.512 1.00 62.01 C ATOM 70 CD2 PHE A 6 -17.824 -3.874 0.283 1.00 3.23 C ATOM 71 CE1 PHE A 6 -17.325 -4.237 2.963 1.00 75.13 C ATOM 72 CE2 PHE A 6 -16.962 -4.908 0.734 1.00 14.11 C ATOM 73 CZ PHE A 6 -16.730 -5.067 2.064 1.00 71.44 C ATOM 0 H PHE A 6 -20.486 -0.349 -0.705 1.00 52.00 H new ATOM 0 HA PHE A 6 -18.167 -0.112 0.981 1.00 33.33 H new ATOM 0 HB2 PHE A 6 -20.003 -1.634 1.514 1.00 44.50 H new ATOM 0 HB3 PHE A 6 -19.984 -2.323 -0.097 1.00 44.50 H new ATOM 0 HD1 PHE A 6 -18.657 -2.543 3.225 1.00 62.01 H new ATOM 0 HD2 PHE A 6 -18.008 -3.747 -0.774 1.00 3.23 H new ATOM 0 HE1 PHE A 6 -17.142 -4.365 4.020 1.00 75.13 H new ATOM 0 HE2 PHE A 6 -16.491 -5.568 0.021 1.00 14.11 H new ATOM 0 HZ PHE A 6 -16.073 -5.853 2.407 1.00 71.44 H new ATOM 83 N LEU A 7 -17.875 -1.397 -2.010 1.00 31.42 N ATOM 84 CA LEU A 7 -16.917 -1.830 -3.013 1.00 72.03 C ATOM 85 C LEU A 7 -15.894 -0.717 -3.247 1.00 31.00 C ATOM 86 O LEU A 7 -14.688 -0.961 -3.222 1.00 62.43 O ATOM 87 CB LEU A 7 -17.638 -2.280 -4.285 1.00 61.02 C ATOM 88 CG LEU A 7 -17.719 -3.791 -4.510 1.00 64.43 C ATOM 89 CD1 LEU A 7 -16.330 -4.387 -4.743 1.00 34.32 C ATOM 90 CD2 LEU A 7 -18.452 -4.479 -3.356 1.00 72.14 C ATOM 0 H LEU A 7 -18.835 -1.317 -2.344 1.00 31.42 H new ATOM 0 HA LEU A 7 -16.366 -2.703 -2.662 1.00 72.03 H new ATOM 0 HB2 LEU A 7 -18.652 -1.881 -4.265 1.00 61.02 H new ATOM 0 HB3 LEU A 7 -17.136 -1.831 -5.142 1.00 61.02 H new ATOM 0 HG LEU A 7 -18.301 -3.970 -5.414 1.00 64.43 H new ATOM 0 HD11 LEU A 7 -16.417 -5.462 -4.900 1.00 34.32 H new ATOM 0 HD12 LEU A 7 -15.880 -3.927 -5.623 1.00 34.32 H new ATOM 0 HD13 LEU A 7 -15.702 -4.197 -3.873 1.00 34.32 H new ATOM 0 HD21 LEU A 7 -18.496 -5.552 -3.541 1.00 72.14 H new ATOM 0 HD22 LEU A 7 -17.919 -4.293 -2.424 1.00 72.14 H new ATOM 0 HD23 LEU A 7 -19.464 -4.083 -3.280 1.00 72.14 H new ATOM 102 N GLY A 8 -16.411 0.481 -3.470 1.00 1.05 N ATOM 103 CA GLY A 8 -15.558 1.633 -3.710 1.00 72.23 C ATOM 104 C GLY A 8 -14.737 1.974 -2.465 1.00 51.44 C ATOM 105 O GLY A 8 -13.816 2.788 -2.528 1.00 20.20 O ATOM 0 H GLY A 8 -17.411 0.680 -3.490 1.00 1.05 H new ATOM 0 HA2 GLY A 8 -14.890 1.428 -4.546 1.00 72.23 H new ATOM 0 HA3 GLY A 8 -16.169 2.490 -3.993 1.00 72.23 H new ATOM 109 N PHE A 9 -15.099 1.336 -1.362 1.00 23.23 N ATOM 110 CA PHE A 9 -14.409 1.561 -0.104 1.00 14.51 C ATOM 111 C PHE A 9 -13.081 0.801 -0.064 1.00 61.24 C ATOM 112 O PHE A 9 -12.128 1.243 0.574 1.00 50.33 O ATOM 113 CB PHE A 9 -15.318 1.036 1.007 1.00 24.13 C ATOM 114 CG PHE A 9 -15.439 1.975 2.210 1.00 33.11 C ATOM 115 CD1 PHE A 9 -14.654 1.783 3.303 1.00 42.31 C ATOM 116 CD2 PHE A 9 -16.331 3.001 2.184 1.00 51.12 C ATOM 117 CE1 PHE A 9 -14.766 2.655 4.419 1.00 62.12 C ATOM 118 CE2 PHE A 9 -16.443 3.873 3.299 1.00 70.33 C ATOM 119 CZ PHE A 9 -15.658 3.681 4.393 1.00 45.14 C ATOM 0 H PHE A 9 -15.863 0.662 -1.314 1.00 23.23 H new ATOM 0 HA PHE A 9 -14.193 2.623 0.017 1.00 14.51 H new ATOM 0 HB2 PHE A 9 -16.312 0.859 0.596 1.00 24.13 H new ATOM 0 HB3 PHE A 9 -14.938 0.073 1.348 1.00 24.13 H new ATOM 0 HD1 PHE A 9 -13.946 0.968 3.323 1.00 42.31 H new ATOM 0 HD2 PHE A 9 -16.954 3.153 1.315 1.00 51.12 H new ATOM 0 HE1 PHE A 9 -14.143 2.503 5.288 1.00 62.12 H new ATOM 0 HE2 PHE A 9 -17.151 4.688 3.278 1.00 70.33 H new ATOM 0 HZ PHE A 9 -15.743 4.344 5.241 1.00 45.14 H new ATOM 129 N LEU A 10 -13.063 -0.331 -0.752 1.00 1.24 N ATOM 130 CA LEU A 10 -11.870 -1.158 -0.802 1.00 0.53 C ATOM 131 C LEU A 10 -10.709 -0.336 -1.368 1.00 61.21 C ATOM 132 O LEU A 10 -9.546 -0.633 -1.102 1.00 53.45 O ATOM 133 CB LEU A 10 -12.144 -2.448 -1.576 1.00 13.23 C ATOM 134 CG LEU A 10 -13.247 -3.346 -1.015 1.00 45.02 C ATOM 135 CD1 LEU A 10 -13.628 -4.439 -2.014 1.00 31.44 C ATOM 136 CD2 LEU A 10 -12.844 -3.926 0.343 1.00 22.50 C ATOM 0 H LEU A 10 -13.856 -0.695 -1.280 1.00 1.24 H new ATOM 0 HA LEU A 10 -11.581 -1.471 0.201 1.00 0.53 H new ATOM 0 HB2 LEU A 10 -12.404 -2.185 -2.601 1.00 13.23 H new ATOM 0 HB3 LEU A 10 -11.220 -3.025 -1.620 1.00 13.23 H new ATOM 0 HG LEU A 10 -14.135 -2.735 -0.854 1.00 45.02 H new ATOM 0 HD11 LEU A 10 -14.414 -5.063 -1.589 1.00 31.44 H new ATOM 0 HD12 LEU A 10 -13.987 -3.981 -2.936 1.00 31.44 H new ATOM 0 HD13 LEU A 10 -12.755 -5.054 -2.231 1.00 31.44 H new ATOM 0 HD21 LEU A 10 -13.646 -4.561 0.720 1.00 22.50 H new ATOM 0 HD22 LEU A 10 -11.935 -4.517 0.231 1.00 22.50 H new ATOM 0 HD23 LEU A 10 -12.663 -3.113 1.047 1.00 22.50 H new ATOM 148 N GLY A 11 -11.066 0.681 -2.139 1.00 2.40 N ATOM 149 CA GLY A 11 -10.070 1.548 -2.744 1.00 50.34 C ATOM 150 C GLY A 11 -9.087 2.071 -1.693 1.00 33.34 C ATOM 151 O GLY A 11 -7.889 2.164 -1.952 1.00 54.14 O ATOM 0 H GLY A 11 -12.032 0.924 -2.358 1.00 2.40 H new ATOM 0 HA2 GLY A 11 -9.527 1.001 -3.515 1.00 50.34 H new ATOM 0 HA3 GLY A 11 -10.563 2.387 -3.235 1.00 50.34 H new ATOM 155 N ALA A 12 -9.633 2.399 -0.532 1.00 3.44 N ATOM 156 CA ALA A 12 -8.820 2.911 0.558 1.00 43.02 C ATOM 157 C ALA A 12 -8.082 1.750 1.227 1.00 53.42 C ATOM 158 O ALA A 12 -7.036 1.947 1.842 1.00 55.25 O ATOM 159 CB ALA A 12 -9.707 3.679 1.540 1.00 53.42 C ATOM 0 H ALA A 12 -10.628 2.320 -0.322 1.00 3.44 H new ATOM 0 HA ALA A 12 -8.070 3.607 0.182 1.00 43.02 H new ATOM 0 HB1 ALA A 12 -9.097 4.063 2.358 1.00 53.42 H new ATOM 0 HB2 ALA A 12 -10.186 4.511 1.023 1.00 53.42 H new ATOM 0 HB3 ALA A 12 -10.470 3.011 1.939 1.00 53.42 H new ATOM 165 N ALA A 13 -8.655 0.565 1.082 1.00 60.54 N ATOM 166 CA ALA A 13 -8.063 -0.629 1.664 1.00 21.24 C ATOM 167 C ALA A 13 -6.945 -1.136 0.751 1.00 62.13 C ATOM 168 O ALA A 13 -6.193 -2.034 1.126 1.00 1.20 O ATOM 169 CB ALA A 13 -9.153 -1.680 1.891 1.00 1.01 C ATOM 0 H ALA A 13 -9.523 0.405 0.570 1.00 60.54 H new ATOM 0 HA ALA A 13 -7.619 -0.404 2.634 1.00 21.24 H new ATOM 0 HB1 ALA A 13 -8.710 -2.575 2.327 1.00 1.01 H new ATOM 0 HB2 ALA A 13 -9.907 -1.281 2.569 1.00 1.01 H new ATOM 0 HB3 ALA A 13 -9.619 -1.933 0.938 1.00 1.01 H new ATOM 357 N LEU A 25 10.259 9.142 -1.212 1.00 0.11 N ATOM 358 CA LEU A 25 10.046 10.446 -0.608 1.00 4.43 C ATOM 359 C LEU A 25 8.857 10.371 0.351 1.00 24.35 C ATOM 360 O LEU A 25 8.851 11.026 1.392 1.00 70.05 O ATOM 361 CB LEU A 25 9.899 11.520 -1.687 1.00 14.23 C ATOM 362 CG LEU A 25 9.085 12.755 -1.298 1.00 4.35 C ATOM 363 CD1 LEU A 25 9.557 13.990 -2.070 1.00 71.33 C ATOM 364 CD2 LEU A 25 7.586 12.505 -1.481 1.00 62.44 C ATOM 0 HA LEU A 25 10.914 10.738 -0.018 1.00 4.43 H new ATOM 0 HB2 LEU A 25 10.895 11.846 -1.986 1.00 14.23 H new ATOM 0 HB3 LEU A 25 9.436 11.066 -2.563 1.00 14.23 H new ATOM 0 HG LEU A 25 9.252 12.953 -0.239 1.00 4.35 H new ATOM 0 HD11 LEU A 25 8.961 14.854 -1.774 1.00 71.33 H new ATOM 0 HD12 LEU A 25 10.607 14.180 -1.846 1.00 71.33 H new ATOM 0 HD13 LEU A 25 9.439 13.817 -3.140 1.00 71.33 H new ATOM 0 HD21 LEU A 25 7.031 13.399 -1.197 1.00 62.44 H new ATOM 0 HD22 LEU A 25 7.382 12.267 -2.525 1.00 62.44 H new ATOM 0 HD23 LEU A 25 7.277 11.671 -0.851 1.00 62.44 H new ATOM 376 N GLU A 26 7.877 9.567 -0.035 1.00 64.24 N ATOM 377 CA GLU A 26 6.684 9.397 0.777 1.00 61.14 C ATOM 378 C GLU A 26 6.971 8.462 1.955 1.00 1.11 C ATOM 379 O GLU A 26 6.292 8.521 2.978 1.00 70.45 O ATOM 380 CB GLU A 26 5.517 8.876 -0.064 1.00 4.42 C ATOM 381 CG GLU A 26 4.677 10.033 -0.612 1.00 55.54 C ATOM 382 CD GLU A 26 3.705 9.543 -1.687 1.00 60.45 C ATOM 383 OE1 GLU A 26 3.653 8.337 -1.972 1.00 24.13 O ATOM 384 OE2 GLU A 26 2.986 10.464 -2.232 1.00 10.11 O ATOM 0 H GLU A 26 7.885 9.026 -0.900 1.00 64.24 H new ATOM 0 HA GLU A 26 6.397 10.371 1.173 1.00 61.14 H new ATOM 0 HB2 GLU A 26 5.899 8.276 -0.890 1.00 4.42 H new ATOM 0 HB3 GLU A 26 4.890 8.222 0.542 1.00 4.42 H new ATOM 0 HG2 GLU A 26 4.121 10.500 0.201 1.00 55.54 H new ATOM 0 HG3 GLU A 26 5.332 10.797 -1.030 1.00 55.54 H new ATOM 392 N LEU A 27 7.979 7.622 1.769 1.00 1.42 N ATOM 393 CA LEU A 27 8.365 6.677 2.803 1.00 72.50 C ATOM 394 C LEU A 27 8.746 7.441 4.072 1.00 13.43 C ATOM 395 O LEU A 27 8.278 7.116 5.161 1.00 52.05 O ATOM 396 CB LEU A 27 9.465 5.744 2.292 1.00 11.42 C ATOM 397 CG LEU A 27 9.345 4.276 2.705 1.00 1.01 C ATOM 398 CD1 LEU A 27 9.312 4.136 4.228 1.00 54.35 C ATOM 399 CD2 LEU A 27 8.133 3.617 2.044 1.00 33.22 C ATOM 0 H LEU A 27 8.540 7.576 0.918 1.00 1.42 H new ATOM 0 HA LEU A 27 7.526 6.031 3.061 1.00 72.50 H new ATOM 0 HB2 LEU A 27 9.480 5.794 1.203 1.00 11.42 H new ATOM 0 HB3 LEU A 27 10.426 6.122 2.642 1.00 11.42 H new ATOM 0 HG LEU A 27 10.231 3.749 2.351 1.00 1.01 H new ATOM 0 HD11 LEU A 27 9.226 3.083 4.495 1.00 54.35 H new ATOM 0 HD12 LEU A 27 10.230 4.544 4.651 1.00 54.35 H new ATOM 0 HD13 LEU A 27 8.456 4.682 4.625 1.00 54.35 H new ATOM 0 HD21 LEU A 27 8.071 2.574 2.355 1.00 33.22 H new ATOM 0 HD22 LEU A 27 7.225 4.140 2.345 1.00 33.22 H new ATOM 0 HD23 LEU A 27 8.238 3.667 0.960 1.00 33.22 H new ATOM 411 N ASP A 28 9.593 8.444 3.887 1.00 75.53 N ATOM 412 CA ASP A 28 10.044 9.258 5.003 1.00 63.53 C ATOM 413 C ASP A 28 8.966 10.288 5.346 1.00 21.50 C ATOM 414 O ASP A 28 8.972 10.860 6.435 1.00 12.35 O ATOM 415 CB ASP A 28 11.326 10.015 4.651 1.00 23.40 C ATOM 416 CG ASP A 28 12.577 9.551 5.399 1.00 30.52 C ATOM 417 OD1 ASP A 28 13.440 8.862 4.834 1.00 2.12 O ATOM 418 OD2 ASP A 28 12.648 9.929 6.630 1.00 74.52 O ATOM 0 H ASP A 28 9.978 8.711 2.981 1.00 75.53 H new ATOM 0 HA ASP A 28 10.237 8.595 5.847 1.00 63.53 H new ATOM 0 HB2 ASP A 28 11.505 9.918 3.580 1.00 23.40 H new ATOM 0 HB3 ASP A 28 11.172 11.075 4.854 1.00 23.40 H new ATOM 424 N LYS A 29 8.064 10.491 4.396 1.00 3.33 N ATOM 425 CA LYS A 29 6.981 11.442 4.584 1.00 32.33 C ATOM 426 C LYS A 29 5.963 10.861 5.566 1.00 20.32 C ATOM 427 O LYS A 29 5.446 11.575 6.424 1.00 65.22 O ATOM 428 CB LYS A 29 6.377 11.839 3.235 1.00 43.42 C ATOM 429 CG LYS A 29 5.620 13.164 3.342 1.00 51.31 C ATOM 430 CD LYS A 29 4.109 12.932 3.373 1.00 61.34 C ATOM 431 CE LYS A 29 3.368 14.036 2.616 1.00 71.23 C ATOM 432 NZ LYS A 29 3.344 13.743 1.166 1.00 22.13 N ATOM 0 H LYS A 29 8.061 10.014 3.495 1.00 3.33 H new ATOM 0 HA LYS A 29 7.357 12.366 5.024 1.00 32.33 H new ATOM 0 HB2 LYS A 29 7.168 11.927 2.490 1.00 43.42 H new ATOM 0 HB3 LYS A 29 5.701 11.056 2.891 1.00 43.42 H new ATOM 0 HG2 LYS A 29 5.929 13.691 4.245 1.00 51.31 H new ATOM 0 HG3 LYS A 29 5.876 13.802 2.496 1.00 51.31 H new ATOM 0 HD2 LYS A 29 3.877 11.964 2.929 1.00 61.34 H new ATOM 0 HD3 LYS A 29 3.764 12.900 4.406 1.00 61.34 H new ATOM 0 HE2 LYS A 29 2.349 14.122 2.993 1.00 71.23 H new ATOM 0 HE3 LYS A 29 3.855 14.995 2.791 1.00 71.23 H new ATOM 0 HZ1 LYS A 29 2.837 14.502 0.667 1.00 22.13 H new ATOM 0 HZ2 LYS A 29 4.319 13.683 0.808 1.00 22.13 H new ATOM 0 HZ3 LYS A 29 2.859 12.838 1.003 1.00 22.13 H new ATOM 445 N TRP A 30 5.705 9.571 5.408 1.00 64.10 N ATOM 446 CA TRP A 30 4.757 8.886 6.272 1.00 33.34 C ATOM 447 C TRP A 30 5.504 8.430 7.525 1.00 70.25 C ATOM 448 O TRP A 30 5.010 8.591 8.640 1.00 63.24 O ATOM 449 CB TRP A 30 4.074 7.734 5.530 1.00 42.32 C ATOM 450 CG TRP A 30 4.924 6.467 5.431 1.00 54.03 C ATOM 451 CD1 TRP A 30 5.562 5.982 4.356 1.00 41.25 C ATOM 452 CD2 TRP A 30 5.205 5.535 6.497 1.00 11.31 C ATOM 453 NE1 TRP A 30 6.231 4.811 4.651 1.00 12.21 N ATOM 454 CE2 TRP A 30 6.007 4.531 5.993 1.00 54.02 C ATOM 455 CE3 TRP A 30 4.796 5.540 7.842 1.00 10.21 C ATOM 456 CZ2 TRP A 30 6.469 3.458 6.766 1.00 30.34 C ATOM 457 CZ3 TRP A 30 5.266 4.461 8.601 1.00 1.14 C ATOM 458 CH2 TRP A 30 6.073 3.443 8.108 1.00 73.13 C ATOM 0 H TRP A 30 6.135 8.982 4.695 1.00 64.10 H new ATOM 0 HA TRP A 30 3.952 9.557 6.572 1.00 33.34 H new ATOM 0 HB2 TRP A 30 3.139 7.493 6.036 1.00 42.32 H new ATOM 0 HB3 TRP A 30 3.816 8.066 4.524 1.00 42.32 H new ATOM 0 HD1 TRP A 30 5.554 6.449 3.382 1.00 41.25 H new ATOM 0 HE1 TRP A 30 6.787 4.254 4.003 1.00 12.21 H new ATOM 0 HE3 TRP A 30 4.169 6.315 8.257 1.00 10.21 H new ATOM 0 HZ2 TRP A 30 7.097 2.684 6.349 1.00 30.34 H new ATOM 0 HZ3 TRP A 30 4.981 4.417 9.642 1.00 1.14 H new ATOM 0 HH2 TRP A 30 6.394 2.643 8.759 1.00 73.13 H new ATOM 469 N ALA A 31 6.684 7.868 7.303 1.00 13.05 N ATOM 470 CA ALA A 31 7.504 7.387 8.400 1.00 45.22 C ATOM 471 C ALA A 31 7.725 8.523 9.402 1.00 24.23 C ATOM 472 O ALA A 31 7.969 8.277 10.582 1.00 72.34 O ATOM 473 CB ALA A 31 8.819 6.831 7.851 1.00 42.54 C ATOM 0 H ALA A 31 7.091 7.735 6.377 1.00 13.05 H new ATOM 0 HA ALA A 31 7.002 6.575 8.926 1.00 45.22 H new ATOM 0 HB1 ALA A 31 9.434 6.470 8.676 1.00 42.54 H new ATOM 0 HB2 ALA A 31 8.609 6.008 7.168 1.00 42.54 H new ATOM 0 HB3 ALA A 31 9.352 7.618 7.318 1.00 42.54 H new ATOM 479 N SER A 32 7.629 9.743 8.895 1.00 0.53 N ATOM 480 CA SER A 32 7.815 10.918 9.730 1.00 21.11 C ATOM 481 C SER A 32 6.849 10.875 10.915 1.00 61.43 C ATOM 482 O SER A 32 7.177 11.340 12.007 1.00 13.14 O ATOM 483 CB SER A 32 7.612 12.204 8.926 1.00 74.01 C ATOM 484 OG SER A 32 8.804 12.611 8.262 1.00 13.33 O ATOM 0 H SER A 32 7.425 9.944 7.916 1.00 0.53 H new ATOM 0 HA SER A 32 8.839 10.914 10.103 1.00 21.11 H new ATOM 0 HB2 SER A 32 6.822 12.051 8.191 1.00 74.01 H new ATOM 0 HB3 SER A 32 7.278 12.999 9.592 1.00 74.01 H new ATOM 0 HG SER A 32 8.988 12.001 7.517 1.00 13.33 H new ATOM 490 N LEU A 33 5.676 10.314 10.662 1.00 72.52 N ATOM 491 CA LEU A 33 4.659 10.204 11.694 1.00 71.24 C ATOM 492 C LEU A 33 5.296 9.658 12.974 1.00 44.04 C ATOM 493 O LEU A 33 4.796 9.900 14.072 1.00 51.42 O ATOM 494 CB LEU A 33 3.475 9.374 11.195 1.00 62.03 C ATOM 495 CG LEU A 33 3.378 7.948 11.740 1.00 3.24 C ATOM 496 CD1 LEU A 33 2.058 7.292 11.328 1.00 3.33 C ATOM 497 CD2 LEU A 33 4.588 7.114 11.316 1.00 1.31 C ATOM 0 H LEU A 33 5.407 9.930 9.756 1.00 72.52 H new ATOM 0 HA LEU A 33 4.251 11.186 11.933 1.00 71.24 H new ATOM 0 HB2 LEU A 33 2.555 9.901 11.447 1.00 62.03 H new ATOM 0 HB3 LEU A 33 3.525 9.323 10.107 1.00 62.03 H new ATOM 0 HG LEU A 33 3.388 7.998 12.829 1.00 3.24 H new ATOM 0 HD11 LEU A 33 2.015 6.279 11.728 1.00 3.33 H new ATOM 0 HD12 LEU A 33 1.224 7.874 11.721 1.00 3.33 H new ATOM 0 HD13 LEU A 33 1.994 7.255 10.241 1.00 3.33 H new ATOM 0 HD21 LEU A 33 4.493 6.105 11.717 1.00 1.31 H new ATOM 0 HD22 LEU A 33 4.636 7.069 10.228 1.00 1.31 H new ATOM 0 HD23 LEU A 33 5.499 7.573 11.700 1.00 1.31 H new ATOM 509 N TRP A 34 6.388 8.931 12.791 1.00 43.22 N ATOM 510 CA TRP A 34 7.097 8.349 13.917 1.00 54.53 C ATOM 511 C TRP A 34 7.737 9.489 14.713 1.00 70.54 C ATOM 512 O TRP A 34 7.384 9.718 15.868 1.00 41.25 O ATOM 513 CB TRP A 34 8.113 7.306 13.446 1.00 12.33 C ATOM 514 CG TRP A 34 7.484 6.086 12.770 1.00 41.23 C ATOM 515 CD1 TRP A 34 7.693 5.631 11.527 1.00 45.43 C ATOM 516 CD2 TRP A 34 6.528 5.177 13.356 1.00 71.00 C ATOM 517 NE1 TRP A 34 6.945 4.501 11.269 1.00 62.14 N ATOM 518 CE2 TRP A 34 6.214 4.215 12.417 1.00 53.34 C ATOM 519 CE3 TRP A 34 5.948 5.167 14.636 1.00 71.14 C ATOM 520 CZ2 TRP A 34 5.311 3.173 12.658 1.00 42.45 C ATOM 521 CZ3 TRP A 34 5.047 4.119 14.863 1.00 71.12 C ATOM 522 CH2 TRP A 34 4.721 3.143 13.928 1.00 32.14 C ATOM 0 H TRP A 34 6.799 8.732 11.879 1.00 43.22 H new ATOM 0 HA TRP A 34 6.409 7.811 14.569 1.00 54.53 H new ATOM 0 HB2 TRP A 34 8.806 7.778 12.749 1.00 12.33 H new ATOM 0 HB3 TRP A 34 8.699 6.972 14.302 1.00 12.33 H new ATOM 0 HD1 TRP A 34 8.363 6.091 10.816 1.00 45.43 H new ATOM 0 HE1 TRP A 34 6.931 3.972 10.397 1.00 62.14 H new ATOM 0 HE3 TRP A 34 6.179 5.909 15.386 1.00 71.14 H new ATOM 0 HZ2 TRP A 34 5.082 2.433 11.906 1.00 42.45 H new ATOM 0 HZ3 TRP A 34 4.572 4.065 15.832 1.00 71.12 H new ATOM 0 HH2 TRP A 34 4.016 2.365 14.180 1.00 32.14 H new