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 -23.728 -0.451 -3.458 1.00 50.21 N ATOM 28 CA GLY A 3 -22.740 -1.426 -3.887 1.00 42.00 C ATOM 29 C GLY A 3 -21.373 -0.769 -4.088 1.00 40.01 C ATOM 30 O GLY A 3 -20.348 -1.326 -3.695 1.00 44.22 O ATOM 0 HA2 GLY A 3 -22.660 -2.220 -3.144 1.00 42.00 H new ATOM 0 HA3 GLY A 3 -23.064 -1.892 -4.818 1.00 42.00 H new ATOM 34 N ALA A 4 -21.400 0.406 -4.700 1.00 43.30 N ATOM 35 CA ALA A 4 -20.177 1.145 -4.958 1.00 74.12 C ATOM 36 C ALA A 4 -19.606 1.657 -3.634 1.00 63.03 C ATOM 37 O ALA A 4 -18.426 1.995 -3.551 1.00 22.42 O ATOM 38 CB ALA A 4 -20.461 2.277 -5.947 1.00 1.34 C ATOM 0 H ALA A 4 -22.251 0.864 -5.025 1.00 43.30 H new ATOM 0 HA ALA A 4 -19.427 0.497 -5.412 1.00 74.12 H new ATOM 0 HB1 ALA A 4 -19.542 2.831 -6.140 1.00 1.34 H new ATOM 0 HB2 ALA A 4 -20.835 1.859 -6.881 1.00 1.34 H new ATOM 0 HB3 ALA A 4 -21.208 2.949 -5.526 1.00 1.34 H new ATOM 44 N LEU A 5 -20.471 1.699 -2.631 1.00 11.20 N ATOM 45 CA LEU A 5 -20.068 2.166 -1.315 1.00 23.25 C ATOM 46 C LEU A 5 -19.106 1.152 -0.692 1.00 31.01 C ATOM 47 O LEU A 5 -18.048 1.524 -0.188 1.00 50.34 O ATOM 48 CB LEU A 5 -21.298 2.457 -0.451 1.00 34.12 C ATOM 49 CG LEU A 5 -21.277 3.779 0.319 1.00 5.50 C ATOM 50 CD1 LEU A 5 -20.378 3.683 1.552 1.00 33.30 C ATOM 51 CD2 LEU A 5 -20.875 4.939 -0.595 1.00 10.40 C ATOM 0 H LEU A 5 -21.449 1.417 -2.703 1.00 11.20 H new ATOM 0 HA LEU A 5 -19.530 3.111 -1.394 1.00 23.25 H new ATOM 0 HB2 LEU A 5 -22.179 2.447 -1.093 1.00 34.12 H new ATOM 0 HB3 LEU A 5 -21.415 1.644 0.265 1.00 34.12 H new ATOM 0 HG LEU A 5 -22.287 3.983 0.674 1.00 5.50 H new ATOM 0 HD11 LEU A 5 -20.382 4.636 2.080 1.00 33.30 H new ATOM 0 HD12 LEU A 5 -20.750 2.900 2.213 1.00 33.30 H new ATOM 0 HD13 LEU A 5 -19.361 3.444 1.243 1.00 33.30 H new ATOM 0 HD21 LEU A 5 -20.868 5.867 -0.023 1.00 10.40 H new ATOM 0 HD22 LEU A 5 -19.880 4.755 -1.000 1.00 10.40 H new ATOM 0 HD23 LEU A 5 -21.590 5.022 -1.413 1.00 10.40 H new ATOM 63 N PHE A 6 -19.507 -0.110 -0.749 1.00 41.52 N ATOM 64 CA PHE A 6 -18.693 -1.179 -0.197 1.00 60.13 C ATOM 65 C PHE A 6 -17.489 -1.471 -1.095 1.00 24.33 C ATOM 66 O PHE A 6 -16.367 -1.608 -0.611 1.00 63.33 O ATOM 67 CB PHE A 6 -19.578 -2.426 -0.129 1.00 62.02 C ATOM 68 CG PHE A 6 -18.917 -3.622 0.559 1.00 41.31 C ATOM 69 CD1 PHE A 6 -18.350 -4.607 -0.188 1.00 41.35 C ATOM 70 CD2 PHE A 6 -18.897 -3.700 1.916 1.00 12.31 C ATOM 71 CE1 PHE A 6 -17.736 -5.717 0.450 1.00 24.41 C ATOM 72 CE2 PHE A 6 -18.283 -4.810 2.554 1.00 61.44 C ATOM 73 CZ PHE A 6 -17.716 -5.795 1.808 1.00 22.32 C ATOM 0 H PHE A 6 -20.385 -0.416 -1.169 1.00 41.52 H new ATOM 0 HA PHE A 6 -18.318 -0.892 0.786 1.00 60.13 H new ATOM 0 HB2 PHE A 6 -20.498 -2.178 0.401 1.00 62.02 H new ATOM 0 HB3 PHE A 6 -19.861 -2.713 -1.142 1.00 62.02 H new ATOM 0 HD1 PHE A 6 -18.367 -4.545 -1.266 1.00 41.35 H new ATOM 0 HD2 PHE A 6 -19.348 -2.918 2.509 1.00 12.31 H new ATOM 0 HE1 PHE A 6 -17.285 -6.499 -0.143 1.00 24.41 H new ATOM 0 HE2 PHE A 6 -18.266 -4.872 3.632 1.00 61.44 H new ATOM 0 HZ PHE A 6 -17.250 -6.640 2.294 1.00 22.32 H new ATOM 83 N LEU A 7 -17.764 -1.559 -2.388 1.00 3.44 N ATOM 84 CA LEU A 7 -16.717 -1.833 -3.359 1.00 64.44 C ATOM 85 C LEU A 7 -15.697 -0.694 -3.336 1.00 73.22 C ATOM 86 O LEU A 7 -14.494 -0.931 -3.440 1.00 44.31 O ATOM 87 CB LEU A 7 -17.322 -2.089 -4.740 1.00 5.34 C ATOM 88 CG LEU A 7 -17.691 -3.541 -5.053 1.00 71.40 C ATOM 89 CD1 LEU A 7 -16.448 -4.358 -5.410 1.00 40.23 C ATOM 90 CD2 LEU A 7 -18.475 -4.168 -3.897 1.00 3.44 C ATOM 0 H LEU A 7 -18.696 -1.446 -2.786 1.00 3.44 H new ATOM 0 HA LEU A 7 -16.182 -2.746 -3.097 1.00 64.44 H new ATOM 0 HB2 LEU A 7 -18.219 -1.477 -4.841 1.00 5.34 H new ATOM 0 HB3 LEU A 7 -16.615 -1.744 -5.494 1.00 5.34 H new ATOM 0 HG LEU A 7 -18.343 -3.547 -5.927 1.00 71.40 H new ATOM 0 HD11 LEU A 7 -16.738 -5.386 -5.628 1.00 40.23 H new ATOM 0 HD12 LEU A 7 -15.966 -3.924 -6.286 1.00 40.23 H new ATOM 0 HD13 LEU A 7 -15.752 -4.348 -4.571 1.00 40.23 H new ATOM 0 HD21 LEU A 7 -18.725 -5.200 -4.144 1.00 3.44 H new ATOM 0 HD22 LEU A 7 -17.867 -4.149 -2.992 1.00 3.44 H new ATOM 0 HD23 LEU A 7 -19.392 -3.602 -3.730 1.00 3.44 H new ATOM 102 N GLY A 8 -16.213 0.519 -3.199 1.00 25.31 N ATOM 103 CA GLY A 8 -15.361 1.695 -3.161 1.00 50.41 C ATOM 104 C GLY A 8 -14.625 1.797 -1.824 1.00 63.11 C ATOM 105 O GLY A 8 -13.671 2.561 -1.693 1.00 43.01 O ATOM 0 H GLY A 8 -17.211 0.712 -3.113 1.00 25.31 H new ATOM 0 HA2 GLY A 8 -14.638 1.651 -3.976 1.00 50.41 H new ATOM 0 HA3 GLY A 8 -15.963 2.590 -3.318 1.00 50.41 H new ATOM 109 N PHE A 9 -15.098 1.014 -0.864 1.00 75.25 N ATOM 110 CA PHE A 9 -14.496 1.006 0.459 1.00 53.42 C ATOM 111 C PHE A 9 -13.161 0.259 0.450 1.00 1.40 C ATOM 112 O PHE A 9 -12.197 0.696 1.076 1.00 61.54 O ATOM 113 CB PHE A 9 -15.468 0.277 1.388 1.00 3.10 C ATOM 114 CG PHE A 9 -15.559 0.880 2.791 1.00 40.00 C ATOM 115 CD1 PHE A 9 -14.701 0.469 3.763 1.00 65.14 C ATOM 116 CD2 PHE A 9 -16.496 1.826 3.066 1.00 44.20 C ATOM 117 CE1 PHE A 9 -14.785 1.029 5.066 1.00 24.02 C ATOM 118 CE2 PHE A 9 -16.580 2.385 4.368 1.00 43.24 C ATOM 119 CZ PHE A 9 -15.723 1.975 5.341 1.00 13.12 C ATOM 0 H PHE A 9 -15.890 0.382 -0.976 1.00 75.25 H new ATOM 0 HA PHE A 9 -14.307 2.028 0.788 1.00 53.42 H new ATOM 0 HB2 PHE A 9 -16.460 0.283 0.936 1.00 3.10 H new ATOM 0 HB3 PHE A 9 -15.162 -0.766 1.471 1.00 3.10 H new ATOM 0 HD1 PHE A 9 -13.957 -0.282 3.545 1.00 65.14 H new ATOM 0 HD2 PHE A 9 -17.177 2.152 2.294 1.00 44.20 H new ATOM 0 HE1 PHE A 9 -14.104 0.704 5.838 1.00 24.02 H new ATOM 0 HE2 PHE A 9 -17.325 3.136 4.586 1.00 43.24 H new ATOM 0 HZ PHE A 9 -15.787 2.400 6.332 1.00 13.12 H new ATOM 129 N LEU A 10 -13.147 -0.853 -0.269 1.00 23.30 N ATOM 130 CA LEU A 10 -11.946 -1.665 -0.368 1.00 11.22 C ATOM 131 C LEU A 10 -10.826 -0.836 -0.998 1.00 52.44 C ATOM 132 O LEU A 10 -9.647 -1.091 -0.755 1.00 12.41 O ATOM 133 CB LEU A 10 -12.240 -2.969 -1.113 1.00 40.22 C ATOM 134 CG LEU A 10 -13.542 -3.678 -0.736 1.00 20.25 C ATOM 135 CD1 LEU A 10 -13.573 -5.102 -1.295 1.00 55.25 C ATOM 136 CD2 LEU A 10 -13.761 -3.652 0.778 1.00 42.23 C ATOM 0 H LEU A 10 -13.948 -1.211 -0.789 1.00 23.30 H new ATOM 0 HA LEU A 10 -11.604 -1.962 0.624 1.00 11.22 H new ATOM 0 HB2 LEU A 10 -12.262 -2.757 -2.182 1.00 40.22 H new ATOM 0 HB3 LEU A 10 -11.412 -3.657 -0.941 1.00 40.22 H new ATOM 0 HG LEU A 10 -14.371 -3.136 -1.191 1.00 20.25 H new ATOM 0 HD11 LEU A 10 -14.509 -5.583 -1.012 1.00 55.25 H new ATOM 0 HD12 LEU A 10 -13.496 -5.068 -2.382 1.00 55.25 H new ATOM 0 HD13 LEU A 10 -12.736 -5.670 -0.890 1.00 55.25 H new ATOM 0 HD21 LEU A 10 -14.693 -4.162 1.020 1.00 42.23 H new ATOM 0 HD22 LEU A 10 -12.932 -4.156 1.274 1.00 42.23 H new ATOM 0 HD23 LEU A 10 -13.814 -2.618 1.120 1.00 42.23 H new ATOM 148 N GLY A 11 -11.233 0.141 -1.796 1.00 31.43 N ATOM 149 CA GLY A 11 -10.278 1.009 -2.463 1.00 53.42 C ATOM 150 C GLY A 11 -9.350 1.685 -1.450 1.00 1.11 C ATOM 151 O GLY A 11 -8.212 2.020 -1.774 1.00 41.23 O ATOM 0 H GLY A 11 -12.211 0.350 -1.995 1.00 31.43 H new ATOM 0 HA2 GLY A 11 -9.687 0.429 -3.172 1.00 53.42 H new ATOM 0 HA3 GLY A 11 -10.810 1.768 -3.037 1.00 53.42 H new ATOM 155 N ALA A 12 -9.872 1.864 -0.245 1.00 10.51 N ATOM 156 CA ALA A 12 -9.105 2.493 0.816 1.00 51.33 C ATOM 157 C ALA A 12 -8.169 1.459 1.444 1.00 43.24 C ATOM 158 O ALA A 12 -7.132 1.814 2.003 1.00 0.21 O ATOM 159 CB ALA A 12 -10.061 3.112 1.838 1.00 35.43 C ATOM 0 H ALA A 12 -10.817 1.584 0.019 1.00 10.51 H new ATOM 0 HA ALA A 12 -8.487 3.298 0.418 1.00 51.33 H new ATOM 0 HB1 ALA A 12 -9.486 3.584 2.635 1.00 35.43 H new ATOM 0 HB2 ALA A 12 -10.684 3.860 1.347 1.00 35.43 H new ATOM 0 HB3 ALA A 12 -10.695 2.333 2.261 1.00 35.43 H new ATOM 165 N ALA A 13 -8.568 0.201 1.332 1.00 4.22 N ATOM 166 CA ALA A 13 -7.778 -0.887 1.882 1.00 30.22 C ATOM 167 C ALA A 13 -6.520 -1.079 1.032 1.00 44.31 C ATOM 168 O ALA A 13 -5.426 -1.258 1.566 1.00 43.12 O ATOM 169 CB ALA A 13 -8.633 -2.154 1.954 1.00 74.41 C ATOM 0 H ALA A 13 -9.429 -0.089 0.868 1.00 4.22 H new ATOM 0 HA ALA A 13 -7.457 -0.653 2.897 1.00 30.22 H new ATOM 0 HB1 ALA A 13 -8.040 -2.970 2.367 1.00 74.41 H new ATOM 0 HB2 ALA A 13 -9.497 -1.974 2.593 1.00 74.41 H new ATOM 0 HB3 ALA A 13 -8.972 -2.422 0.953 1.00 74.41 H new ATOM 357 N LEU A 25 -7.213 7.388 -13.241 1.00 3.21 N ATOM 358 CA LEU A 25 -8.555 6.930 -13.558 1.00 21.33 C ATOM 359 C LEU A 25 -9.230 6.418 -12.284 1.00 53.44 C ATOM 360 O LEU A 25 -10.452 6.468 -12.162 1.00 5.45 O ATOM 361 CB LEU A 25 -8.515 5.899 -14.688 1.00 24.24 C ATOM 362 CG LEU A 25 -9.679 4.905 -14.731 1.00 51.20 C ATOM 363 CD1 LEU A 25 -11.000 5.621 -15.019 1.00 13.44 C ATOM 364 CD2 LEU A 25 -9.404 3.783 -15.734 1.00 4.50 C ATOM 0 HA LEU A 25 -9.161 7.756 -13.930 1.00 21.33 H new ATOM 0 HB2 LEU A 25 -8.483 6.432 -15.638 1.00 24.24 H new ATOM 0 HB3 LEU A 25 -7.585 5.336 -14.607 1.00 24.24 H new ATOM 0 HG LEU A 25 -9.771 4.443 -13.748 1.00 51.20 H new ATOM 0 HD11 LEU A 25 -11.811 4.893 -15.044 1.00 13.44 H new ATOM 0 HD12 LEU A 25 -11.195 6.354 -14.236 1.00 13.44 H new ATOM 0 HD13 LEU A 25 -10.937 6.127 -15.982 1.00 13.44 H new ATOM 0 HD21 LEU A 25 -10.246 3.091 -15.745 1.00 4.50 H new ATOM 0 HD22 LEU A 25 -9.271 4.209 -16.729 1.00 4.50 H new ATOM 0 HD23 LEU A 25 -8.499 3.249 -15.444 1.00 4.50 H new ATOM 376 N GLU A 26 -8.403 5.940 -11.365 1.00 2.50 N ATOM 377 CA GLU A 26 -8.905 5.421 -10.105 1.00 35.01 C ATOM 378 C GLU A 26 -9.270 6.572 -9.165 1.00 24.01 C ATOM 379 O GLU A 26 -10.103 6.410 -8.274 1.00 70.34 O ATOM 380 CB GLU A 26 -7.886 4.483 -9.453 1.00 2.42 C ATOM 381 CG GLU A 26 -8.414 3.048 -9.406 1.00 54.23 C ATOM 382 CD GLU A 26 -7.283 2.057 -9.122 1.00 62.34 C ATOM 383 OE1 GLU A 26 -7.039 1.147 -9.928 1.00 53.24 O ATOM 384 OE2 GLU A 26 -6.647 2.257 -8.017 1.00 45.13 O ATOM 0 H GLU A 26 -7.389 5.902 -11.469 1.00 2.50 H new ATOM 0 HA GLU A 26 -9.806 4.842 -10.306 1.00 35.01 H new ATOM 0 HB2 GLU A 26 -6.950 4.512 -10.011 1.00 2.42 H new ATOM 0 HB3 GLU A 26 -7.665 4.826 -8.442 1.00 2.42 H new ATOM 0 HG2 GLU A 26 -9.179 2.963 -8.634 1.00 54.23 H new ATOM 0 HG3 GLU A 26 -8.890 2.800 -10.355 1.00 54.23 H new ATOM 392 N LEU A 27 -8.629 7.708 -9.395 1.00 51.33 N ATOM 393 CA LEU A 27 -8.876 8.886 -8.580 1.00 31.04 C ATOM 394 C LEU A 27 -10.353 9.272 -8.686 1.00 52.54 C ATOM 395 O LEU A 27 -10.981 9.615 -7.686 1.00 24.44 O ATOM 396 CB LEU A 27 -7.916 10.013 -8.963 1.00 13.04 C ATOM 397 CG LEU A 27 -7.728 11.117 -7.920 1.00 4.41 C ATOM 398 CD1 LEU A 27 -6.288 11.632 -7.921 1.00 50.53 C ATOM 399 CD2 LEU A 27 -8.741 12.244 -8.128 1.00 52.54 C ATOM 0 H LEU A 27 -7.938 7.838 -10.134 1.00 51.33 H new ATOM 0 HA LEU A 27 -8.676 8.673 -7.530 1.00 31.04 H new ATOM 0 HB2 LEU A 27 -6.941 9.575 -9.180 1.00 13.04 H new ATOM 0 HB3 LEU A 27 -8.273 10.470 -9.886 1.00 13.04 H new ATOM 0 HG LEU A 27 -7.917 10.693 -6.934 1.00 4.41 H new ATOM 0 HD11 LEU A 27 -6.181 12.416 -7.171 1.00 50.53 H new ATOM 0 HD12 LEU A 27 -5.608 10.812 -7.688 1.00 50.53 H new ATOM 0 HD13 LEU A 27 -6.047 12.036 -8.904 1.00 50.53 H new ATOM 0 HD21 LEU A 27 -8.586 13.016 -7.374 1.00 52.54 H new ATOM 0 HD22 LEU A 27 -8.608 12.674 -9.121 1.00 52.54 H new ATOM 0 HD23 LEU A 27 -9.752 11.846 -8.038 1.00 52.54 H new ATOM 411 N ASP A 28 -10.864 9.206 -9.907 1.00 74.43 N ATOM 412 CA ASP A 28 -12.254 9.545 -10.156 1.00 21.21 C ATOM 413 C ASP A 28 -13.133 8.332 -9.847 1.00 4.32 C ATOM 414 O ASP A 28 -14.268 8.481 -9.395 1.00 41.53 O ATOM 415 CB ASP A 28 -12.474 9.928 -11.620 1.00 54.22 C ATOM 416 CG ASP A 28 -13.858 10.497 -11.939 1.00 52.02 C ATOM 417 OD1 ASP A 28 -14.849 10.179 -11.266 1.00 5.43 O ATOM 418 OD2 ASP A 28 -13.895 11.311 -12.939 1.00 10.53 O ATOM 0 H ASP A 28 -10.339 8.923 -10.735 1.00 74.43 H new ATOM 0 HA ASP A 28 -12.514 10.391 -9.520 1.00 21.21 H new ATOM 0 HB2 ASP A 28 -11.721 10.663 -11.905 1.00 54.22 H new ATOM 0 HB3 ASP A 28 -12.309 9.046 -12.239 1.00 54.22 H new ATOM 424 N LYS A 29 -12.577 7.157 -10.105 1.00 4.33 N ATOM 425 CA LYS A 29 -13.297 5.919 -9.861 1.00 21.10 C ATOM 426 C LYS A 29 -13.688 5.845 -8.383 1.00 22.34 C ATOM 427 O LYS A 29 -14.794 5.419 -8.051 1.00 0.25 O ATOM 428 CB LYS A 29 -12.478 4.719 -10.341 1.00 3.55 C ATOM 429 CG LYS A 29 -11.880 3.954 -9.159 1.00 45.32 C ATOM 430 CD LYS A 29 -12.955 3.146 -8.429 1.00 35.23 C ATOM 431 CE LYS A 29 -12.748 1.644 -8.639 1.00 70.54 C ATOM 432 NZ LYS A 29 -13.480 1.182 -9.840 1.00 64.15 N ATOM 0 H LYS A 29 -11.636 7.036 -10.481 1.00 4.33 H new ATOM 0 HA LYS A 29 -14.221 5.896 -10.438 1.00 21.10 H new ATOM 0 HB2 LYS A 29 -13.112 4.053 -10.927 1.00 3.55 H new ATOM 0 HB3 LYS A 29 -11.679 5.060 -11.000 1.00 3.55 H new ATOM 0 HG2 LYS A 29 -11.095 3.286 -9.513 1.00 45.32 H new ATOM 0 HG3 LYS A 29 -11.413 4.654 -8.466 1.00 45.32 H new ATOM 0 HD2 LYS A 29 -12.927 3.375 -7.364 1.00 35.23 H new ATOM 0 HD3 LYS A 29 -13.941 3.435 -8.791 1.00 35.23 H new ATOM 0 HE2 LYS A 29 -11.685 1.429 -8.749 1.00 70.54 H new ATOM 0 HE3 LYS A 29 -13.095 1.097 -7.762 1.00 70.54 H new ATOM 0 HZ1 LYS A 29 -13.329 0.161 -9.967 1.00 64.15 H new ATOM 0 HZ2 LYS A 29 -14.496 1.369 -9.721 1.00 64.15 H new ATOM 0 HZ3 LYS A 29 -13.130 1.691 -10.677 1.00 64.15 H new ATOM 445 N TRP A 30 -12.760 6.264 -7.536 1.00 24.05 N ATOM 446 CA TRP A 30 -12.994 6.250 -6.103 1.00 71.32 C ATOM 447 C TRP A 30 -13.706 7.551 -5.727 1.00 32.22 C ATOM 448 O TRP A 30 -14.746 7.527 -5.071 1.00 31.12 O ATOM 449 CB TRP A 30 -11.687 6.041 -5.336 1.00 22.22 C ATOM 450 CG TRP A 30 -10.885 7.324 -5.111 1.00 33.14 C ATOM 451 CD1 TRP A 30 -9.720 7.678 -5.673 1.00 4.12 C ATOM 452 CD2 TRP A 30 -11.236 8.415 -4.236 1.00 44.42 C ATOM 453 NE1 TRP A 30 -9.298 8.912 -5.225 1.00 52.50 N ATOM 454 CE2 TRP A 30 -10.249 9.376 -4.325 1.00 61.43 C ATOM 455 CE3 TRP A 30 -12.352 8.587 -3.398 1.00 64.34 C ATOM 456 CZ2 TRP A 30 -10.278 10.574 -3.600 1.00 25.11 C ATOM 457 CZ3 TRP A 30 -12.366 9.790 -2.681 1.00 21.33 C ATOM 458 CH2 TRP A 30 -11.380 10.766 -2.758 1.00 12.21 C ATOM 0 H TRP A 30 -11.844 6.615 -7.815 1.00 24.05 H new ATOM 0 HA TRP A 30 -13.632 5.411 -5.825 1.00 71.32 H new ATOM 0 HB2 TRP A 30 -11.913 5.592 -4.369 1.00 22.22 H new ATOM 0 HB3 TRP A 30 -11.068 5.329 -5.881 1.00 22.22 H new ATOM 0 HD1 TRP A 30 -9.180 7.073 -6.386 1.00 4.12 H new ATOM 0 HE1 TRP A 30 -8.444 9.395 -5.503 1.00 52.50 H new ATOM 0 HE3 TRP A 30 -13.137 7.850 -3.314 1.00 64.34 H new ATOM 0 HZ2 TRP A 30 -9.492 11.310 -3.686 1.00 25.11 H new ATOM 0 HZ3 TRP A 30 -13.202 9.972 -2.022 1.00 21.33 H new ATOM 0 HH2 TRP A 30 -11.463 11.669 -2.171 1.00 12.21 H new ATOM 469 N ALA A 31 -13.116 8.656 -6.159 1.00 62.02 N ATOM 470 CA ALA A 31 -13.680 9.965 -5.876 1.00 23.31 C ATOM 471 C ALA A 31 -15.128 10.009 -6.369 1.00 33.14 C ATOM 472 O ALA A 31 -15.912 10.851 -5.933 1.00 14.24 O ATOM 473 CB ALA A 31 -12.811 11.047 -6.520 1.00 1.22 C ATOM 0 H ALA A 31 -12.253 8.672 -6.703 1.00 62.02 H new ATOM 0 HA ALA A 31 -13.691 10.154 -4.803 1.00 23.31 H new ATOM 0 HB1 ALA A 31 -13.235 12.028 -6.307 1.00 1.22 H new ATOM 0 HB2 ALA A 31 -11.801 10.992 -6.114 1.00 1.22 H new ATOM 0 HB3 ALA A 31 -12.777 10.892 -7.598 1.00 1.22 H new ATOM 479 N SER A 32 -15.440 9.091 -7.273 1.00 51.54 N ATOM 480 CA SER A 32 -16.778 9.015 -7.830 1.00 5.33 C ATOM 481 C SER A 32 -17.808 8.881 -6.706 1.00 32.32 C ATOM 482 O SER A 32 -18.929 9.372 -6.824 1.00 41.13 O ATOM 483 CB SER A 32 -16.903 7.842 -8.806 1.00 20.04 C ATOM 484 OG SER A 32 -18.261 7.464 -9.017 1.00 43.34 O ATOM 0 H SER A 32 -14.788 8.394 -7.633 1.00 51.54 H new ATOM 0 HA SER A 32 -16.970 9.935 -8.382 1.00 5.33 H new ATOM 0 HB2 SER A 32 -16.450 8.114 -9.759 1.00 20.04 H new ATOM 0 HB3 SER A 32 -16.345 6.989 -8.420 1.00 20.04 H new ATOM 0 HG SER A 32 -18.298 6.714 -9.647 1.00 43.34 H new ATOM 490 N LEU A 33 -17.389 8.213 -5.641 1.00 61.30 N ATOM 491 CA LEU A 33 -18.260 8.008 -4.496 1.00 72.11 C ATOM 492 C LEU A 33 -18.914 9.337 -4.115 1.00 24.24 C ATOM 493 O LEU A 33 -20.066 9.365 -3.683 1.00 10.33 O ATOM 494 CB LEU A 33 -17.491 7.350 -3.349 1.00 35.23 C ATOM 495 CG LEU A 33 -17.154 8.254 -2.161 1.00 60.12 C ATOM 496 CD1 LEU A 33 -16.840 7.425 -0.914 1.00 4.30 C ATOM 497 CD2 LEU A 33 -16.019 9.218 -2.510 1.00 43.13 C ATOM 0 H LEU A 33 -16.458 7.807 -5.547 1.00 61.30 H new ATOM 0 HA LEU A 33 -19.064 7.317 -4.748 1.00 72.11 H new ATOM 0 HB2 LEU A 33 -18.076 6.506 -2.983 1.00 35.23 H new ATOM 0 HB3 LEU A 33 -16.561 6.945 -3.747 1.00 35.23 H new ATOM 0 HG LEU A 33 -18.031 8.860 -1.933 1.00 60.12 H new ATOM 0 HD11 LEU A 33 -16.604 8.091 -0.084 1.00 4.30 H new ATOM 0 HD12 LEU A 33 -17.706 6.815 -0.655 1.00 4.30 H new ATOM 0 HD13 LEU A 33 -15.986 6.777 -1.113 1.00 4.30 H new ATOM 0 HD21 LEU A 33 -15.800 9.849 -1.649 1.00 43.13 H new ATOM 0 HD22 LEU A 33 -15.129 8.650 -2.780 1.00 43.13 H new ATOM 0 HD23 LEU A 33 -16.319 9.844 -3.351 1.00 43.13 H new ATOM 509 N TRP A 34 -18.152 10.407 -4.288 1.00 22.24 N ATOM 510 CA TRP A 34 -18.644 11.736 -3.967 1.00 41.40 C ATOM 511 C TRP A 34 -19.833 12.033 -4.882 1.00 62.43 C ATOM 512 O TRP A 34 -20.957 12.197 -4.410 1.00 44.52 O ATOM 513 CB TRP A 34 -17.528 12.776 -4.081 1.00 72.33 C ATOM 514 CG TRP A 34 -16.425 12.624 -3.031 1.00 63.45 C ATOM 515 CD1 TRP A 34 -15.112 12.454 -3.232 1.00 71.11 C ATOM 516 CD2 TRP A 34 -16.596 12.635 -1.597 1.00 1.11 C ATOM 517 NE1 TRP A 34 -14.426 12.355 -2.037 1.00 0.33 N ATOM 518 CE2 TRP A 34 -15.357 12.468 -1.013 1.00 43.20 C ATOM 519 CE3 TRP A 34 -17.760 12.780 -0.821 1.00 51.02 C ATOM 520 CZ2 TRP A 34 -15.162 12.432 0.373 1.00 64.30 C ATOM 521 CZ3 TRP A 34 -17.548 12.741 0.563 1.00 51.53 C ATOM 522 CH2 TRP A 34 -16.307 12.575 1.167 1.00 13.44 C ATOM 0 H TRP A 34 -17.197 10.381 -4.646 1.00 22.24 H new ATOM 0 HA TRP A 34 -18.981 11.783 -2.931 1.00 41.40 H new ATOM 0 HB2 TRP A 34 -17.082 12.708 -5.073 1.00 72.33 H new ATOM 0 HB3 TRP A 34 -17.963 13.772 -3.994 1.00 72.33 H new ATOM 0 HD1 TRP A 34 -14.648 12.401 -4.206 1.00 71.11 H new ATOM 0 HE1 TRP A 34 -13.421 12.223 -1.927 1.00 0.33 H new ATOM 0 HE3 TRP A 34 -18.739 12.911 -1.257 1.00 51.02 H new ATOM 0 HZ2 TRP A 34 -14.182 12.301 0.807 1.00 64.30 H new ATOM 0 HZ3 TRP A 34 -18.409 12.847 1.206 1.00 51.53 H new ATOM 0 HH2 TRP A 34 -16.226 12.556 2.244 1.00 13.44 H new