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 -105:sc= 0.219 USER MOD ----------------------------------------------------------------- ATOM 27 N GLY A 3 -24.262 -1.392 -1.658 1.00 44.30 N ATOM 28 CA GLY A 3 -23.062 -2.210 -1.646 1.00 2.54 C ATOM 29 C GLY A 3 -21.973 -1.599 -2.530 1.00 61.10 C ATOM 30 O GLY A 3 -20.785 -1.728 -2.238 1.00 25.31 O ATOM 0 HA2 GLY A 3 -22.694 -2.307 -0.625 1.00 2.54 H new ATOM 0 HA3 GLY A 3 -23.299 -3.215 -1.997 1.00 2.54 H new ATOM 34 N ALA A 4 -22.417 -0.947 -3.594 1.00 2.20 N ATOM 35 CA ALA A 4 -21.495 -0.315 -4.524 1.00 33.40 C ATOM 36 C ALA A 4 -20.612 0.677 -3.764 1.00 63.24 C ATOM 37 O ALA A 4 -19.493 0.967 -4.184 1.00 3.54 O ATOM 38 CB ALA A 4 -22.284 0.351 -5.652 1.00 52.13 C ATOM 0 H ALA A 4 -23.403 -0.842 -3.833 1.00 2.20 H new ATOM 0 HA ALA A 4 -20.840 -1.057 -4.980 1.00 33.40 H new ATOM 0 HB1 ALA A 4 -21.593 0.825 -6.349 1.00 52.13 H new ATOM 0 HB2 ALA A 4 -22.872 -0.401 -6.178 1.00 52.13 H new ATOM 0 HB3 ALA A 4 -22.951 1.105 -5.234 1.00 52.13 H new ATOM 44 N LEU A 5 -21.150 1.172 -2.659 1.00 71.52 N ATOM 45 CA LEU A 5 -20.425 2.126 -1.836 1.00 72.11 C ATOM 46 C LEU A 5 -19.301 1.402 -1.093 1.00 70.03 C ATOM 47 O LEU A 5 -18.188 1.917 -0.989 1.00 63.03 O ATOM 48 CB LEU A 5 -21.387 2.879 -0.914 1.00 34.11 C ATOM 49 CG LEU A 5 -21.140 4.381 -0.770 1.00 50.43 C ATOM 50 CD1 LEU A 5 -21.519 5.124 -2.052 1.00 45.15 C ATOM 51 CD2 LEU A 5 -21.867 4.941 0.454 1.00 63.13 C ATOM 0 H LEU A 5 -22.079 0.931 -2.314 1.00 71.52 H new ATOM 0 HA LEU A 5 -19.956 2.887 -2.459 1.00 72.11 H new ATOM 0 HB2 LEU A 5 -22.402 2.732 -1.283 1.00 34.11 H new ATOM 0 HB3 LEU A 5 -21.339 2.426 0.076 1.00 34.11 H new ATOM 0 HG LEU A 5 -20.073 4.538 -0.610 1.00 50.43 H new ATOM 0 HD11 LEU A 5 -21.334 6.190 -1.923 1.00 45.15 H new ATOM 0 HD12 LEU A 5 -20.919 4.749 -2.881 1.00 45.15 H new ATOM 0 HD13 LEU A 5 -22.575 4.963 -2.267 1.00 45.15 H new ATOM 0 HD21 LEU A 5 -21.675 6.011 0.533 1.00 63.13 H new ATOM 0 HD22 LEU A 5 -22.939 4.772 0.350 1.00 63.13 H new ATOM 0 HD23 LEU A 5 -21.506 4.440 1.352 1.00 63.13 H new ATOM 63 N PHE A 6 -19.630 0.219 -0.595 1.00 43.13 N ATOM 64 CA PHE A 6 -18.662 -0.581 0.135 1.00 53.22 C ATOM 65 C PHE A 6 -17.518 -1.027 -0.778 1.00 3.15 C ATOM 66 O PHE A 6 -16.351 -0.961 -0.396 1.00 31.01 O ATOM 67 CB PHE A 6 -19.400 -1.818 0.649 1.00 64.51 C ATOM 68 CG PHE A 6 -18.477 -2.959 1.083 1.00 44.22 C ATOM 69 CD1 PHE A 6 -18.211 -3.153 2.402 1.00 32.23 C ATOM 70 CD2 PHE A 6 -17.923 -3.777 0.149 1.00 52.32 C ATOM 71 CE1 PHE A 6 -17.355 -4.212 2.805 1.00 12.01 C ATOM 72 CE2 PHE A 6 -17.067 -4.836 0.552 1.00 52.54 C ATOM 73 CZ PHE A 6 -16.800 -5.031 1.871 1.00 2.11 C ATOM 0 H PHE A 6 -20.554 -0.205 -0.683 1.00 43.13 H new ATOM 0 HA PHE A 6 -18.234 0.005 0.949 1.00 53.22 H new ATOM 0 HB2 PHE A 6 -20.026 -1.530 1.493 1.00 64.51 H new ATOM 0 HB3 PHE A 6 -20.067 -2.181 -0.133 1.00 64.51 H new ATOM 0 HD1 PHE A 6 -18.651 -2.502 3.143 1.00 32.23 H new ATOM 0 HD2 PHE A 6 -18.134 -3.622 -0.899 1.00 52.32 H new ATOM 0 HE1 PHE A 6 -17.145 -4.367 3.853 1.00 12.01 H new ATOM 0 HE2 PHE A 6 -16.628 -5.487 -0.190 1.00 52.54 H new ATOM 0 HZ PHE A 6 -16.148 -5.836 2.177 1.00 2.11 H new ATOM 83 N LEU A 7 -17.894 -1.472 -1.969 1.00 14.45 N ATOM 84 CA LEU A 7 -16.915 -1.929 -2.940 1.00 32.33 C ATOM 85 C LEU A 7 -15.923 -0.800 -3.228 1.00 12.44 C ATOM 86 O LEU A 7 -14.716 -1.029 -3.287 1.00 32.22 O ATOM 87 CB LEU A 7 -17.612 -2.469 -4.190 1.00 32.14 C ATOM 88 CG LEU A 7 -17.894 -3.974 -4.204 1.00 55.13 C ATOM 89 CD1 LEU A 7 -16.637 -4.770 -3.844 1.00 21.30 C ATOM 90 CD2 LEU A 7 -19.073 -4.320 -3.292 1.00 55.25 C ATOM 0 H LEU A 7 -18.863 -1.525 -2.283 1.00 14.45 H new ATOM 0 HA LEU A 7 -16.341 -2.764 -2.538 1.00 32.33 H new ATOM 0 HB2 LEU A 7 -18.558 -1.941 -4.311 1.00 32.14 H new ATOM 0 HB3 LEU A 7 -16.998 -2.226 -5.057 1.00 32.14 H new ATOM 0 HG LEU A 7 -18.177 -4.259 -5.217 1.00 55.13 H new ATOM 0 HD11 LEU A 7 -16.864 -5.836 -3.861 1.00 21.30 H new ATOM 0 HD12 LEU A 7 -15.851 -4.555 -4.567 1.00 21.30 H new ATOM 0 HD13 LEU A 7 -16.300 -4.487 -2.847 1.00 21.30 H new ATOM 0 HD21 LEU A 7 -19.252 -5.395 -3.321 1.00 55.25 H new ATOM 0 HD22 LEU A 7 -18.844 -4.017 -2.270 1.00 55.25 H new ATOM 0 HD23 LEU A 7 -19.964 -3.795 -3.635 1.00 55.25 H new ATOM 102 N GLY A 8 -16.469 0.394 -3.402 1.00 23.41 N ATOM 103 CA GLY A 8 -15.648 1.559 -3.683 1.00 42.01 C ATOM 104 C GLY A 8 -14.817 1.952 -2.460 1.00 71.22 C ATOM 105 O GLY A 8 -13.914 2.781 -2.559 1.00 14.41 O ATOM 0 H GLY A 8 -17.471 0.580 -3.354 1.00 23.41 H new ATOM 0 HA2 GLY A 8 -14.987 1.348 -4.524 1.00 42.01 H new ATOM 0 HA3 GLY A 8 -16.284 2.394 -3.979 1.00 42.01 H new ATOM 109 N PHE A 9 -15.151 1.337 -1.335 1.00 63.13 N ATOM 110 CA PHE A 9 -14.447 1.612 -0.094 1.00 71.31 C ATOM 111 C PHE A 9 -13.145 0.810 -0.013 1.00 23.53 C ATOM 112 O PHE A 9 -12.265 1.129 0.784 1.00 72.13 O ATOM 113 CB PHE A 9 -15.369 1.182 1.049 1.00 54.43 C ATOM 114 CG PHE A 9 -15.375 2.143 2.239 1.00 2.12 C ATOM 115 CD1 PHE A 9 -14.412 2.049 3.194 1.00 12.31 C ATOM 116 CD2 PHE A 9 -16.344 3.092 2.342 1.00 41.41 C ATOM 117 CE1 PHE A 9 -14.416 2.941 4.299 1.00 25.32 C ATOM 118 CE2 PHE A 9 -16.349 3.985 3.446 1.00 32.21 C ATOM 119 CZ PHE A 9 -15.385 3.890 4.402 1.00 64.11 C ATOM 0 H PHE A 9 -15.900 0.649 -1.257 1.00 63.13 H new ATOM 0 HA PHE A 9 -14.195 2.671 -0.036 1.00 71.31 H new ATOM 0 HB2 PHE A 9 -16.385 1.088 0.666 1.00 54.43 H new ATOM 0 HB3 PHE A 9 -15.065 0.194 1.395 1.00 54.43 H new ATOM 0 HD1 PHE A 9 -13.643 1.295 3.112 1.00 12.31 H new ATOM 0 HD2 PHE A 9 -17.110 3.166 1.584 1.00 41.41 H new ATOM 0 HE1 PHE A 9 -13.650 2.866 5.057 1.00 25.32 H new ATOM 0 HE2 PHE A 9 -17.118 4.739 3.527 1.00 32.21 H new ATOM 0 HZ PHE A 9 -15.389 4.568 5.243 1.00 64.11 H new ATOM 129 N LEU A 10 -13.066 -0.215 -0.849 1.00 25.02 N ATOM 130 CA LEU A 10 -11.889 -1.064 -0.882 1.00 53.41 C ATOM 131 C LEU A 10 -10.714 -0.278 -1.469 1.00 23.12 C ATOM 132 O LEU A 10 -9.561 -0.682 -1.329 1.00 0.42 O ATOM 133 CB LEU A 10 -12.188 -2.367 -1.625 1.00 32.11 C ATOM 134 CG LEU A 10 -13.245 -3.274 -0.990 1.00 43.03 C ATOM 135 CD1 LEU A 10 -13.435 -4.552 -1.809 1.00 40.13 C ATOM 136 CD2 LEU A 10 -12.903 -3.575 0.471 1.00 14.43 C ATOM 0 H LEU A 10 -13.799 -0.476 -1.509 1.00 25.02 H new ATOM 0 HA LEU A 10 -11.604 -1.358 0.128 1.00 53.41 H new ATOM 0 HB2 LEU A 10 -12.510 -2.120 -2.636 1.00 32.11 H new ATOM 0 HB3 LEU A 10 -11.260 -2.932 -1.715 1.00 32.11 H new ATOM 0 HG LEU A 10 -14.197 -2.744 -0.995 1.00 43.03 H new ATOM 0 HD11 LEU A 10 -14.191 -5.178 -1.336 1.00 40.13 H new ATOM 0 HD12 LEU A 10 -13.757 -4.293 -2.818 1.00 40.13 H new ATOM 0 HD13 LEU A 10 -12.492 -5.096 -1.858 1.00 40.13 H new ATOM 0 HD21 LEU A 10 -13.670 -4.221 0.899 1.00 14.43 H new ATOM 0 HD22 LEU A 10 -11.936 -4.076 0.523 1.00 14.43 H new ATOM 0 HD23 LEU A 10 -12.859 -2.643 1.034 1.00 14.43 H new ATOM 148 N GLY A 11 -11.049 0.830 -2.112 1.00 44.43 N ATOM 149 CA GLY A 11 -10.036 1.677 -2.721 1.00 25.21 C ATOM 150 C GLY A 11 -9.051 2.195 -1.671 1.00 1.10 C ATOM 151 O GLY A 11 -7.885 2.439 -1.976 1.00 13.13 O ATOM 0 H GLY A 11 -12.007 1.162 -2.225 1.00 44.43 H new ATOM 0 HA2 GLY A 11 -9.498 1.115 -3.484 1.00 25.21 H new ATOM 0 HA3 GLY A 11 -10.514 2.518 -3.223 1.00 25.21 H new ATOM 155 N ALA A 12 -9.557 2.346 -0.456 1.00 41.34 N ATOM 156 CA ALA A 12 -8.735 2.831 0.641 1.00 22.32 C ATOM 157 C ALA A 12 -7.993 1.653 1.275 1.00 21.23 C ATOM 158 O ALA A 12 -6.961 1.838 1.918 1.00 43.31 O ATOM 159 CB ALA A 12 -9.614 3.576 1.648 1.00 4.24 C ATOM 0 H ALA A 12 -10.525 2.142 -0.207 1.00 41.34 H new ATOM 0 HA ALA A 12 -7.987 3.536 0.278 1.00 22.32 H new ATOM 0 HB1 ALA A 12 -8.998 3.939 2.470 1.00 4.24 H new ATOM 0 HB2 ALA A 12 -10.096 4.420 1.155 1.00 4.24 H new ATOM 0 HB3 ALA A 12 -10.375 2.900 2.037 1.00 4.24 H new ATOM 165 N ALA A 13 -8.549 0.467 1.073 1.00 14.33 N ATOM 166 CA ALA A 13 -7.952 -0.741 1.617 1.00 71.30 C ATOM 167 C ALA A 13 -6.812 -1.197 0.705 1.00 54.12 C ATOM 168 O ALA A 13 -6.045 -2.090 1.063 1.00 53.32 O ATOM 169 CB ALA A 13 -9.031 -1.814 1.783 1.00 44.51 C ATOM 0 H ALA A 13 -9.406 0.317 0.540 1.00 14.33 H new ATOM 0 HA ALA A 13 -7.529 -0.549 2.603 1.00 71.30 H new ATOM 0 HB1 ALA A 13 -8.583 -2.720 2.191 1.00 44.51 H new ATOM 0 HB2 ALA A 13 -9.802 -1.452 2.463 1.00 44.51 H new ATOM 0 HB3 ALA A 13 -9.477 -2.035 0.813 1.00 44.51 H new ATOM 357 N LEU A 25 13.679 5.582 -8.909 1.00 14.53 N ATOM 358 CA LEU A 25 13.697 6.263 -10.192 1.00 63.12 C ATOM 359 C LEU A 25 12.354 6.962 -10.413 1.00 32.34 C ATOM 360 O LEU A 25 12.289 7.996 -11.073 1.00 42.31 O ATOM 361 CB LEU A 25 14.075 5.290 -11.310 1.00 2.13 C ATOM 362 CG LEU A 25 14.760 5.906 -12.533 1.00 74.25 C ATOM 363 CD1 LEU A 25 16.152 5.305 -12.742 1.00 65.41 C ATOM 364 CD2 LEU A 25 13.884 5.769 -13.779 1.00 65.33 C ATOM 0 HA LEU A 25 14.465 7.037 -10.201 1.00 63.12 H new ATOM 0 HB2 LEU A 25 14.735 4.528 -10.894 1.00 2.13 H new ATOM 0 HB3 LEU A 25 13.170 4.781 -11.643 1.00 2.13 H new ATOM 0 HG LEU A 25 14.893 6.972 -12.349 1.00 74.25 H new ATOM 0 HD11 LEU A 25 16.617 5.759 -13.617 1.00 65.41 H new ATOM 0 HD12 LEU A 25 16.767 5.497 -11.863 1.00 65.41 H new ATOM 0 HD13 LEU A 25 16.065 4.229 -12.895 1.00 65.41 H new ATOM 0 HD21 LEU A 25 14.394 6.215 -14.633 1.00 65.33 H new ATOM 0 HD22 LEU A 25 13.697 4.714 -13.978 1.00 65.33 H new ATOM 0 HD23 LEU A 25 12.936 6.281 -13.615 1.00 65.33 H new ATOM 376 N GLU A 26 11.314 6.367 -9.846 1.00 13.34 N ATOM 377 CA GLU A 26 9.976 6.919 -9.972 1.00 50.33 C ATOM 378 C GLU A 26 9.795 8.097 -9.013 1.00 74.31 C ATOM 379 O GLU A 26 8.955 8.966 -9.243 1.00 64.33 O ATOM 380 CB GLU A 26 8.914 5.844 -9.727 1.00 45.53 C ATOM 381 CG GLU A 26 8.507 5.168 -11.038 1.00 65.44 C ATOM 382 CD GLU A 26 6.984 5.099 -11.168 1.00 32.34 C ATOM 383 OE1 GLU A 26 6.288 6.069 -10.835 1.00 20.14 O ATOM 384 OE2 GLU A 26 6.527 3.986 -11.635 1.00 73.32 O ATOM 0 H GLU A 26 11.371 5.508 -9.298 1.00 13.34 H new ATOM 0 HA GLU A 26 9.849 7.283 -10.991 1.00 50.33 H new ATOM 0 HB2 GLU A 26 9.300 5.097 -9.033 1.00 45.53 H new ATOM 0 HB3 GLU A 26 8.038 6.293 -9.258 1.00 45.53 H new ATOM 0 HG2 GLU A 26 8.923 5.720 -11.881 1.00 65.44 H new ATOM 0 HG3 GLU A 26 8.925 4.162 -11.078 1.00 65.44 H new ATOM 392 N LEU A 27 10.597 8.089 -7.958 1.00 15.53 N ATOM 393 CA LEU A 27 10.536 9.146 -6.964 1.00 42.14 C ATOM 394 C LEU A 27 10.893 10.481 -7.622 1.00 73.24 C ATOM 395 O LEU A 27 10.268 11.502 -7.340 1.00 23.14 O ATOM 396 CB LEU A 27 11.414 8.800 -5.759 1.00 11.04 C ATOM 397 CG LEU A 27 11.140 9.593 -4.479 1.00 14.35 C ATOM 398 CD1 LEU A 27 11.663 8.846 -3.250 1.00 42.44 C ATOM 399 CD2 LEU A 27 11.713 11.008 -4.578 1.00 20.15 C ATOM 0 H LEU A 27 11.292 7.367 -7.770 1.00 15.53 H new ATOM 0 HA LEU A 27 9.523 9.243 -6.574 1.00 42.14 H new ATOM 0 HB2 LEU A 27 11.292 7.739 -5.539 1.00 11.04 H new ATOM 0 HB3 LEU A 27 12.457 8.950 -6.039 1.00 11.04 H new ATOM 0 HG LEU A 27 10.061 9.691 -4.361 1.00 14.35 H new ATOM 0 HD11 LEU A 27 11.456 9.431 -2.354 1.00 42.44 H new ATOM 0 HD12 LEU A 27 11.168 7.878 -3.174 1.00 42.44 H new ATOM 0 HD13 LEU A 27 12.739 8.697 -3.345 1.00 42.44 H new ATOM 0 HD21 LEU A 27 11.505 11.550 -3.656 1.00 20.15 H new ATOM 0 HD22 LEU A 27 12.791 10.954 -4.732 1.00 20.15 H new ATOM 0 HD23 LEU A 27 11.252 11.529 -5.417 1.00 20.15 H new ATOM 411 N ASP A 28 11.897 10.428 -8.484 1.00 44.25 N ATOM 412 CA ASP A 28 12.345 11.621 -9.184 1.00 23.34 C ATOM 413 C ASP A 28 11.457 11.851 -10.410 1.00 71.10 C ATOM 414 O ASP A 28 11.198 12.993 -10.787 1.00 31.04 O ATOM 415 CB ASP A 28 13.788 11.467 -9.668 1.00 21.24 C ATOM 416 CG ASP A 28 14.765 12.514 -9.131 1.00 23.13 C ATOM 417 OD1 ASP A 28 14.574 13.723 -9.324 1.00 64.33 O ATOM 418 OD2 ASP A 28 15.773 12.037 -8.482 1.00 0.15 O ATOM 0 H ASP A 28 12.413 9.579 -8.714 1.00 44.25 H new ATOM 0 HA ASP A 28 12.285 12.461 -8.492 1.00 23.34 H new ATOM 0 HB2 ASP A 28 14.147 10.478 -9.384 1.00 21.24 H new ATOM 0 HB3 ASP A 28 13.796 11.509 -10.757 1.00 21.24 H new ATOM 424 N LYS A 29 11.016 10.749 -10.997 1.00 31.53 N ATOM 425 CA LYS A 29 10.162 10.816 -12.171 1.00 15.22 C ATOM 426 C LYS A 29 8.892 11.597 -11.829 1.00 53.52 C ATOM 427 O LYS A 29 8.488 12.488 -12.574 1.00 72.22 O ATOM 428 CB LYS A 29 9.894 9.413 -12.719 1.00 22.23 C ATOM 429 CG LYS A 29 8.437 9.004 -12.487 1.00 45.41 C ATOM 430 CD LYS A 29 8.138 7.651 -13.137 1.00 63.14 C ATOM 431 CE LYS A 29 7.394 7.832 -14.461 1.00 43.22 C ATOM 432 NZ LYS A 29 7.678 6.702 -15.374 1.00 4.10 N ATOM 0 H LYS A 29 11.234 9.804 -10.682 1.00 31.53 H new ATOM 0 HA LYS A 29 10.661 11.357 -12.975 1.00 15.22 H new ATOM 0 HB2 LYS A 29 10.118 9.386 -13.785 1.00 22.23 H new ATOM 0 HB3 LYS A 29 10.558 8.697 -12.236 1.00 22.23 H new ATOM 0 HG2 LYS A 29 8.237 8.950 -11.417 1.00 45.41 H new ATOM 0 HG3 LYS A 29 7.772 9.764 -12.898 1.00 45.41 H new ATOM 0 HD2 LYS A 29 9.070 7.113 -13.310 1.00 63.14 H new ATOM 0 HD3 LYS A 29 7.539 7.042 -12.459 1.00 63.14 H new ATOM 0 HE2 LYS A 29 6.322 7.897 -14.276 1.00 43.22 H new ATOM 0 HE3 LYS A 29 7.695 8.770 -14.929 1.00 43.22 H new ATOM 0 HZ1 LYS A 29 7.165 6.841 -16.268 1.00 4.10 H new ATOM 0 HZ2 LYS A 29 8.700 6.658 -15.564 1.00 4.10 H new ATOM 0 HZ3 LYS A 29 7.369 5.813 -14.932 1.00 4.10 H new ATOM 445 N TRP A 30 8.298 11.233 -10.702 1.00 41.12 N ATOM 446 CA TRP A 30 7.082 11.889 -10.253 1.00 22.21 C ATOM 447 C TRP A 30 7.467 13.247 -9.662 1.00 71.34 C ATOM 448 O TRP A 30 6.895 14.273 -10.028 1.00 33.03 O ATOM 449 CB TRP A 30 6.313 11.006 -9.269 1.00 34.33 C ATOM 450 CG TRP A 30 6.801 11.115 -7.822 1.00 22.14 C ATOM 451 CD1 TRP A 30 7.436 10.187 -7.093 1.00 51.30 C ATOM 452 CD2 TRP A 30 6.666 12.259 -6.954 1.00 45.03 C ATOM 453 NE1 TRP A 30 7.720 10.649 -5.824 1.00 31.32 N ATOM 454 CE2 TRP A 30 7.236 11.948 -5.736 1.00 45.00 C ATOM 455 CE3 TRP A 30 6.081 13.516 -7.189 1.00 5.24 C ATOM 456 CZ2 TRP A 30 7.276 12.842 -4.659 1.00 54.03 C ATOM 457 CZ3 TRP A 30 6.129 14.397 -6.103 1.00 52.03 C ATOM 458 CH2 TRP A 30 6.700 14.099 -4.870 1.00 50.40 C ATOM 0 H TRP A 30 8.636 10.493 -10.087 1.00 41.12 H new ATOM 0 HA TRP A 30 6.402 12.053 -11.089 1.00 22.21 H new ATOM 0 HB2 TRP A 30 5.257 11.273 -9.306 1.00 34.33 H new ATOM 0 HB3 TRP A 30 6.391 9.968 -9.591 1.00 34.33 H new ATOM 0 HD1 TRP A 30 7.693 9.202 -7.453 1.00 51.30 H new ATOM 0 HE1 TRP A 30 8.198 10.132 -5.086 1.00 31.32 H new ATOM 0 HE3 TRP A 30 5.630 13.781 -8.134 1.00 5.24 H new ATOM 0 HZ2 TRP A 30 7.728 12.575 -3.715 1.00 54.03 H new ATOM 0 HZ3 TRP A 30 5.692 15.376 -6.231 1.00 52.03 H new ATOM 0 HH2 TRP A 30 6.699 14.835 -4.079 1.00 50.40 H new ATOM 469 N ALA A 31 8.434 13.209 -8.757 1.00 53.22 N ATOM 470 CA ALA A 31 8.902 14.424 -8.112 1.00 74.13 C ATOM 471 C ALA A 31 9.331 15.432 -9.180 1.00 70.10 C ATOM 472 O ALA A 31 9.417 16.629 -8.911 1.00 64.52 O ATOM 473 CB ALA A 31 10.038 14.083 -7.144 1.00 65.40 C ATOM 0 H ALA A 31 8.906 12.357 -8.455 1.00 53.22 H new ATOM 0 HA ALA A 31 8.102 14.881 -7.530 1.00 74.13 H new ATOM 0 HB1 ALA A 31 10.389 14.994 -6.660 1.00 65.40 H new ATOM 0 HB2 ALA A 31 9.675 13.387 -6.388 1.00 65.40 H new ATOM 0 HB3 ALA A 31 10.860 13.625 -7.694 1.00 65.40 H new ATOM 479 N SER A 32 9.589 14.910 -10.370 1.00 62.14 N ATOM 480 CA SER A 32 10.006 15.749 -11.481 1.00 73.23 C ATOM 481 C SER A 32 9.020 16.905 -11.662 1.00 51.44 C ATOM 482 O SER A 32 9.385 17.962 -12.176 1.00 30.33 O ATOM 483 CB SER A 32 10.116 14.938 -12.773 1.00 24.32 C ATOM 484 OG SER A 32 8.999 15.148 -13.632 1.00 23.32 O ATOM 0 H SER A 32 9.517 13.916 -10.589 1.00 62.14 H new ATOM 0 HA SER A 32 10.992 16.153 -11.253 1.00 73.23 H new ATOM 0 HB2 SER A 32 11.032 15.212 -13.296 1.00 24.32 H new ATOM 0 HB3 SER A 32 10.192 13.878 -12.530 1.00 24.32 H new ATOM 0 HG SER A 32 8.408 14.367 -13.597 1.00 23.32 H new ATOM 490 N LEU A 33 7.791 16.666 -11.230 1.00 73.54 N ATOM 491 CA LEU A 33 6.751 17.675 -11.337 1.00 44.10 C ATOM 492 C LEU A 33 7.264 18.995 -10.759 1.00 32.14 C ATOM 493 O LEU A 33 6.945 20.067 -11.271 1.00 2.22 O ATOM 494 CB LEU A 33 5.456 17.181 -10.688 1.00 34.14 C ATOM 495 CG LEU A 33 4.997 17.942 -9.443 1.00 45.40 C ATOM 496 CD1 LEU A 33 3.552 17.590 -9.087 1.00 23.44 C ATOM 497 CD2 LEU A 33 5.951 17.702 -8.271 1.00 4.30 C ATOM 0 H LEU A 33 7.492 15.788 -10.805 1.00 73.54 H new ATOM 0 HA LEU A 33 6.506 17.859 -12.383 1.00 44.10 H new ATOM 0 HB2 LEU A 33 4.660 17.227 -11.431 1.00 34.14 H new ATOM 0 HB3 LEU A 33 5.584 16.132 -10.422 1.00 34.14 H new ATOM 0 HG LEU A 33 5.023 19.009 -9.666 1.00 45.40 H new ATOM 0 HD11 LEU A 33 3.251 18.145 -8.198 1.00 23.44 H new ATOM 0 HD12 LEU A 33 2.898 17.853 -9.918 1.00 23.44 H new ATOM 0 HD13 LEU A 33 3.476 16.521 -8.890 1.00 23.44 H new ATOM 0 HD21 LEU A 33 5.602 18.254 -7.399 1.00 4.30 H new ATOM 0 HD22 LEU A 33 5.981 16.638 -8.038 1.00 4.30 H new ATOM 0 HD23 LEU A 33 6.951 18.043 -8.540 1.00 4.30 H new ATOM 509 N TRP A 34 8.050 18.874 -9.699 1.00 4.10 N ATOM 510 CA TRP A 34 8.610 20.044 -9.046 1.00 61.33 C ATOM 511 C TRP A 34 9.384 20.846 -10.094 1.00 72.24 C ATOM 512 O TRP A 34 9.152 22.042 -10.261 1.00 14.52 O ATOM 513 CB TRP A 34 9.468 19.643 -7.844 1.00 30.12 C ATOM 514 CG TRP A 34 8.691 18.936 -6.732 1.00 64.13 C ATOM 515 CD1 TRP A 34 8.848 17.683 -6.284 1.00 3.11 C ATOM 516 CD2 TRP A 34 7.623 19.497 -5.939 1.00 20.11 C ATOM 517 NE1 TRP A 34 7.962 17.395 -5.266 1.00 43.23 N ATOM 518 CE2 TRP A 34 7.194 18.534 -5.049 1.00 1.05 C ATOM 519 CE3 TRP A 34 7.039 20.775 -5.974 1.00 20.32 C ATOM 520 CZ2 TRP A 34 6.162 18.747 -4.127 1.00 45.32 C ATOM 521 CZ3 TRP A 34 6.010 20.973 -5.045 1.00 3.15 C ATOM 522 CH2 TRP A 34 5.565 20.014 -4.143 1.00 15.00 C ATOM 0 H TRP A 34 8.312 17.983 -9.277 1.00 4.10 H new ATOM 0 HA TRP A 34 7.819 20.675 -8.640 1.00 61.33 H new ATOM 0 HB2 TRP A 34 10.270 18.988 -8.185 1.00 30.12 H new ATOM 0 HB3 TRP A 34 9.939 20.536 -7.433 1.00 30.12 H new ATOM 0 HD1 TRP A 34 9.577 16.986 -6.671 1.00 3.11 H new ATOM 0 HE1 TRP A 34 7.885 16.510 -4.765 1.00 43.23 H new ATOM 0 HE3 TRP A 34 7.358 21.543 -6.663 1.00 20.32 H new ATOM 0 HZ2 TRP A 34 5.844 17.976 -3.441 1.00 45.32 H new ATOM 0 HZ3 TRP A 34 5.528 21.939 -5.028 1.00 3.15 H new ATOM 0 HH2 TRP A 34 4.763 20.245 -3.458 1.00 15.00 H new