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 -23.890 -1.728 -2.007 1.00 4.12 N ATOM 28 CA GLY A 3 -22.756 -2.589 -2.294 1.00 41.33 C ATOM 29 C GLY A 3 -21.658 -1.822 -3.032 1.00 51.44 C ATOM 30 O GLY A 3 -20.473 -2.103 -2.856 1.00 1.31 O ATOM 0 HA2 GLY A 3 -22.359 -2.995 -1.364 1.00 41.33 H new ATOM 0 HA3 GLY A 3 -23.082 -3.436 -2.898 1.00 41.33 H new ATOM 34 N ALA A 4 -22.089 -0.868 -3.844 1.00 43.41 N ATOM 35 CA ALA A 4 -21.157 -0.058 -4.609 1.00 23.20 C ATOM 36 C ALA A 4 -20.367 0.841 -3.656 1.00 44.14 C ATOM 37 O ALA A 4 -19.216 1.178 -3.929 1.00 74.03 O ATOM 38 CB ALA A 4 -21.924 0.742 -5.664 1.00 71.44 C ATOM 0 H ALA A 4 -23.072 -0.638 -3.989 1.00 43.41 H new ATOM 0 HA ALA A 4 -20.441 -0.690 -5.135 1.00 23.20 H new ATOM 0 HB1 ALA A 4 -21.225 1.350 -6.239 1.00 71.44 H new ATOM 0 HB2 ALA A 4 -22.444 0.057 -6.333 1.00 71.44 H new ATOM 0 HB3 ALA A 4 -22.650 1.390 -5.173 1.00 71.44 H new ATOM 44 N LEU A 5 -21.016 1.201 -2.559 1.00 61.01 N ATOM 45 CA LEU A 5 -20.388 2.054 -1.565 1.00 51.34 C ATOM 46 C LEU A 5 -19.302 1.262 -0.833 1.00 12.11 C ATOM 47 O LEU A 5 -18.262 1.812 -0.476 1.00 73.22 O ATOM 48 CB LEU A 5 -21.441 2.658 -0.635 1.00 51.12 C ATOM 49 CG LEU A 5 -21.273 4.143 -0.306 1.00 63.53 C ATOM 50 CD1 LEU A 5 -21.850 5.019 -1.420 1.00 25.14 C ATOM 51 CD2 LEU A 5 -21.882 4.476 1.057 1.00 54.41 C ATOM 0 H LEU A 5 -21.970 0.918 -2.337 1.00 61.01 H new ATOM 0 HA LEU A 5 -19.897 2.901 -2.045 1.00 51.34 H new ATOM 0 HB2 LEU A 5 -22.422 2.515 -1.088 1.00 51.12 H new ATOM 0 HB3 LEU A 5 -21.437 2.097 0.299 1.00 51.12 H new ATOM 0 HG LEU A 5 -20.207 4.360 -0.243 1.00 63.53 H new ATOM 0 HD11 LEU A 5 -21.718 6.070 -1.162 1.00 25.14 H new ATOM 0 HD12 LEU A 5 -21.331 4.807 -2.355 1.00 25.14 H new ATOM 0 HD13 LEU A 5 -22.912 4.805 -1.538 1.00 25.14 H new ATOM 0 HD21 LEU A 5 -21.749 5.537 1.266 1.00 54.41 H new ATOM 0 HD22 LEU A 5 -22.946 4.239 1.048 1.00 54.41 H new ATOM 0 HD23 LEU A 5 -21.386 3.889 1.830 1.00 54.41 H new ATOM 63 N PHE A 6 -19.583 -0.017 -0.630 1.00 31.10 N ATOM 64 CA PHE A 6 -18.643 -0.891 0.053 1.00 23.33 C ATOM 65 C PHE A 6 -17.446 -1.216 -0.842 1.00 22.23 C ATOM 66 O PHE A 6 -16.304 -1.197 -0.388 1.00 50.21 O ATOM 67 CB PHE A 6 -19.391 -2.186 0.376 1.00 32.04 C ATOM 68 CG PHE A 6 -18.539 -3.232 1.096 1.00 15.23 C ATOM 69 CD1 PHE A 6 -18.559 -3.308 2.455 1.00 21.42 C ATOM 70 CD2 PHE A 6 -17.761 -4.088 0.380 1.00 21.44 C ATOM 71 CE1 PHE A 6 -17.769 -4.279 3.124 1.00 34.30 C ATOM 72 CE2 PHE A 6 -16.971 -5.059 1.049 1.00 34.32 C ATOM 73 CZ PHE A 6 -16.991 -5.134 2.407 1.00 2.11 C ATOM 0 H PHE A 6 -20.448 -0.469 -0.926 1.00 31.10 H new ATOM 0 HA PHE A 6 -18.267 -0.403 0.952 1.00 23.33 H new ATOM 0 HB2 PHE A 6 -20.257 -1.949 0.994 1.00 32.04 H new ATOM 0 HB3 PHE A 6 -19.770 -2.616 -0.551 1.00 32.04 H new ATOM 0 HD1 PHE A 6 -19.176 -2.629 3.024 1.00 21.42 H new ATOM 0 HD2 PHE A 6 -17.744 -4.029 -0.698 1.00 21.44 H new ATOM 0 HE1 PHE A 6 -17.786 -4.339 4.202 1.00 34.30 H new ATOM 0 HE2 PHE A 6 -16.354 -5.738 0.480 1.00 34.32 H new ATOM 0 HZ PHE A 6 -16.389 -5.872 2.916 1.00 2.11 H new ATOM 83 N LEU A 7 -17.750 -1.507 -2.099 1.00 30.42 N ATOM 84 CA LEU A 7 -16.712 -1.836 -3.062 1.00 23.42 C ATOM 85 C LEU A 7 -15.767 -0.643 -3.215 1.00 25.33 C ATOM 86 O LEU A 7 -14.550 -0.810 -3.240 1.00 60.21 O ATOM 87 CB LEU A 7 -17.334 -2.302 -4.381 1.00 11.54 C ATOM 88 CG LEU A 7 -17.253 -3.803 -4.666 1.00 24.43 C ATOM 89 CD1 LEU A 7 -15.798 -4.269 -4.738 1.00 3.12 C ATOM 90 CD2 LEU A 7 -18.062 -4.600 -3.642 1.00 1.43 C ATOM 0 H LEU A 7 -18.699 -1.522 -2.472 1.00 30.42 H new ATOM 0 HA LEU A 7 -16.112 -2.673 -2.705 1.00 23.42 H new ATOM 0 HB2 LEU A 7 -18.383 -2.007 -4.390 1.00 11.54 H new ATOM 0 HB3 LEU A 7 -16.846 -1.770 -5.198 1.00 11.54 H new ATOM 0 HG LEU A 7 -17.699 -3.990 -5.643 1.00 24.43 H new ATOM 0 HD11 LEU A 7 -15.768 -5.339 -4.942 1.00 3.12 H new ATOM 0 HD12 LEU A 7 -15.284 -3.734 -5.536 1.00 3.12 H new ATOM 0 HD13 LEU A 7 -15.304 -4.067 -3.788 1.00 3.12 H new ATOM 0 HD21 LEU A 7 -17.987 -5.664 -3.868 1.00 1.43 H new ATOM 0 HD22 LEU A 7 -17.669 -4.413 -2.643 1.00 1.43 H new ATOM 0 HD23 LEU A 7 -19.107 -4.292 -3.685 1.00 1.43 H new ATOM 102 N GLY A 8 -16.365 0.536 -3.315 1.00 0.44 N ATOM 103 CA GLY A 8 -15.592 1.756 -3.465 1.00 34.15 C ATOM 104 C GLY A 8 -14.774 2.046 -2.205 1.00 32.23 C ATOM 105 O GLY A 8 -13.844 2.851 -2.235 1.00 22.42 O ATOM 0 H GLY A 8 -17.376 0.671 -3.295 1.00 0.44 H new ATOM 0 HA2 GLY A 8 -14.925 1.665 -4.323 1.00 34.15 H new ATOM 0 HA3 GLY A 8 -16.261 2.592 -3.669 1.00 34.15 H new ATOM 109 N PHE A 9 -15.150 1.374 -1.127 1.00 34.23 N ATOM 110 CA PHE A 9 -14.462 1.550 0.141 1.00 1.43 C ATOM 111 C PHE A 9 -13.122 0.813 0.145 1.00 51.34 C ATOM 112 O PHE A 9 -12.134 1.316 0.678 1.00 24.22 O ATOM 113 CB PHE A 9 -15.363 0.951 1.224 1.00 54.23 C ATOM 114 CG PHE A 9 -15.511 1.831 2.468 1.00 61.45 C ATOM 115 CD1 PHE A 9 -16.477 2.787 2.512 1.00 4.41 C ATOM 116 CD2 PHE A 9 -14.676 1.658 3.527 1.00 61.50 C ATOM 117 CE1 PHE A 9 -16.616 3.603 3.665 1.00 72.22 C ATOM 118 CE2 PHE A 9 -14.814 2.475 4.680 1.00 55.03 C ATOM 119 CZ PHE A 9 -15.780 3.430 4.725 1.00 32.33 C ATOM 0 H PHE A 9 -15.922 0.707 -1.105 1.00 34.23 H new ATOM 0 HA PHE A 9 -14.264 2.608 0.314 1.00 1.43 H new ATOM 0 HB2 PHE A 9 -16.351 0.769 0.801 1.00 54.23 H new ATOM 0 HB3 PHE A 9 -14.961 -0.017 1.522 1.00 54.23 H new ATOM 0 HD1 PHE A 9 -17.138 2.925 1.670 1.00 4.41 H new ATOM 0 HD2 PHE A 9 -13.908 0.899 3.491 1.00 61.50 H new ATOM 0 HE1 PHE A 9 -17.385 4.361 3.701 1.00 72.22 H new ATOM 0 HE2 PHE A 9 -14.151 2.338 5.522 1.00 55.03 H new ATOM 0 HZ PHE A 9 -15.884 4.052 5.602 1.00 32.33 H new ATOM 129 N LEU A 10 -13.130 -0.369 -0.456 1.00 31.25 N ATOM 130 CA LEU A 10 -11.927 -1.180 -0.530 1.00 35.05 C ATOM 131 C LEU A 10 -10.849 -0.417 -1.303 1.00 12.45 C ATOM 132 O LEU A 10 -9.658 -0.605 -1.062 1.00 71.34 O ATOM 133 CB LEU A 10 -12.244 -2.557 -1.114 1.00 10.13 C ATOM 134 CG LEU A 10 -13.540 -3.210 -0.627 1.00 64.20 C ATOM 135 CD1 LEU A 10 -13.625 -4.667 -1.084 1.00 63.11 C ATOM 136 CD2 LEU A 10 -13.686 -3.075 0.889 1.00 1.32 C ATOM 0 H LEU A 10 -13.951 -0.784 -0.896 1.00 31.25 H new ATOM 0 HA LEU A 10 -11.532 -1.367 0.469 1.00 35.05 H new ATOM 0 HB2 LEU A 10 -12.291 -2.467 -2.199 1.00 10.13 H new ATOM 0 HB3 LEU A 10 -11.415 -3.226 -0.885 1.00 10.13 H new ATOM 0 HG LEU A 10 -14.379 -2.682 -1.079 1.00 64.20 H new ATOM 0 HD11 LEU A 10 -14.555 -5.107 -0.725 1.00 63.11 H new ATOM 0 HD12 LEU A 10 -13.601 -4.709 -2.173 1.00 63.11 H new ATOM 0 HD13 LEU A 10 -12.780 -5.225 -0.681 1.00 63.11 H new ATOM 0 HD21 LEU A 10 -14.615 -3.547 1.209 1.00 1.32 H new ATOM 0 HD22 LEU A 10 -12.844 -3.562 1.380 1.00 1.32 H new ATOM 0 HD23 LEU A 10 -13.704 -2.019 1.160 1.00 1.32 H new ATOM 148 N GLY A 11 -11.307 0.427 -2.215 1.00 24.20 N ATOM 149 CA GLY A 11 -10.396 1.219 -3.026 1.00 45.30 C ATOM 150 C GLY A 11 -9.395 1.972 -2.148 1.00 22.03 C ATOM 151 O GLY A 11 -8.252 2.184 -2.548 1.00 75.23 O ATOM 0 H GLY A 11 -12.296 0.580 -2.411 1.00 24.20 H new ATOM 0 HA2 GLY A 11 -9.861 0.569 -3.718 1.00 45.30 H new ATOM 0 HA3 GLY A 11 -10.963 1.929 -3.628 1.00 45.30 H new ATOM 155 N ALA A 12 -9.861 2.354 -0.968 1.00 22.32 N ATOM 156 CA ALA A 12 -9.020 3.079 -0.031 1.00 31.02 C ATOM 157 C ALA A 12 -8.168 2.083 0.759 1.00 71.11 C ATOM 158 O ALA A 12 -7.125 2.446 1.301 1.00 62.32 O ATOM 159 CB ALA A 12 -9.896 3.945 0.877 1.00 24.22 C ATOM 0 H ALA A 12 -10.810 2.175 -0.640 1.00 22.32 H new ATOM 0 HA ALA A 12 -8.341 3.746 -0.562 1.00 31.02 H new ATOM 0 HB1 ALA A 12 -9.265 4.489 1.580 1.00 24.22 H new ATOM 0 HB2 ALA A 12 -10.459 4.655 0.270 1.00 24.22 H new ATOM 0 HB3 ALA A 12 -10.589 3.309 1.428 1.00 24.22 H new ATOM 165 N ALA A 13 -8.644 0.848 0.798 1.00 51.42 N ATOM 166 CA ALA A 13 -7.939 -0.204 1.512 1.00 74.34 C ATOM 167 C ALA A 13 -6.853 -0.790 0.606 1.00 33.24 C ATOM 168 O ALA A 13 -6.191 -1.760 0.973 1.00 71.41 O ATOM 169 CB ALA A 13 -8.938 -1.261 1.982 1.00 1.51 C ATOM 0 H ALA A 13 -9.509 0.551 0.347 1.00 51.42 H new ATOM 0 HA ALA A 13 -7.448 0.197 2.399 1.00 74.34 H new ATOM 0 HB1 ALA A 13 -8.409 -2.049 2.517 1.00 1.51 H new ATOM 0 HB2 ALA A 13 -9.670 -0.800 2.645 1.00 1.51 H new ATOM 0 HB3 ALA A 13 -9.449 -1.688 1.119 1.00 1.51 H new ATOM 357 N LEU A 25 -4.009 -15.906 10.942 1.00 74.24 N ATOM 358 CA LEU A 25 -5.136 -16.763 10.617 1.00 24.43 C ATOM 359 C LEU A 25 -5.496 -16.586 9.141 1.00 2.21 C ATOM 360 O LEU A 25 -6.037 -17.497 8.517 1.00 62.32 O ATOM 361 CB LEU A 25 -6.303 -16.498 11.571 1.00 35.43 C ATOM 362 CG LEU A 25 -7.373 -17.589 11.643 1.00 52.14 C ATOM 363 CD1 LEU A 25 -7.541 -18.097 13.075 1.00 21.13 C ATOM 364 CD2 LEU A 25 -8.695 -17.101 11.047 1.00 11.12 C ATOM 0 HA LEU A 25 -4.871 -17.811 10.758 1.00 24.43 H new ATOM 0 HB2 LEU A 25 -5.900 -16.346 12.572 1.00 35.43 H new ATOM 0 HB3 LEU A 25 -6.783 -15.565 11.275 1.00 35.43 H new ATOM 0 HG LEU A 25 -7.042 -18.434 11.039 1.00 52.14 H new ATOM 0 HD11 LEU A 25 -8.307 -18.872 13.099 1.00 21.13 H new ATOM 0 HD12 LEU A 25 -6.596 -18.510 13.428 1.00 21.13 H new ATOM 0 HD13 LEU A 25 -7.840 -17.272 13.721 1.00 21.13 H new ATOM 0 HD21 LEU A 25 -9.438 -17.896 11.111 1.00 11.12 H new ATOM 0 HD22 LEU A 25 -9.045 -16.231 11.602 1.00 11.12 H new ATOM 0 HD23 LEU A 25 -8.544 -16.828 10.003 1.00 11.12 H new ATOM 376 N GLU A 26 -5.182 -15.407 8.624 1.00 12.05 N ATOM 377 CA GLU A 26 -5.466 -15.098 7.234 1.00 41.32 C ATOM 378 C GLU A 26 -4.424 -15.750 6.323 1.00 43.04 C ATOM 379 O GLU A 26 -4.691 -16.001 5.148 1.00 53.44 O ATOM 380 CB GLU A 26 -5.524 -13.586 7.007 1.00 51.24 C ATOM 381 CG GLU A 26 -6.949 -13.134 6.687 1.00 0.24 C ATOM 382 CD GLU A 26 -6.943 -11.872 5.823 1.00 74.22 C ATOM 383 OE1 GLU A 26 -5.928 -11.162 5.770 1.00 74.50 O ATOM 384 OE2 GLU A 26 -8.042 -11.639 5.189 1.00 14.13 O ATOM 0 H GLU A 26 -4.733 -14.653 9.144 1.00 12.05 H new ATOM 0 HA GLU A 26 -6.446 -15.506 6.985 1.00 41.32 H new ATOM 0 HB2 GLU A 26 -5.165 -13.067 7.896 1.00 51.24 H new ATOM 0 HB3 GLU A 26 -4.859 -13.312 6.188 1.00 51.24 H new ATOM 0 HG2 GLU A 26 -7.479 -13.932 6.168 1.00 0.24 H new ATOM 0 HG3 GLU A 26 -7.490 -12.942 7.614 1.00 0.24 H new ATOM 392 N LEU A 27 -3.257 -16.005 6.898 1.00 5.44 N ATOM 393 CA LEU A 27 -2.174 -16.623 6.152 1.00 32.14 C ATOM 394 C LEU A 27 -2.638 -17.979 5.616 1.00 14.31 C ATOM 395 O LEU A 27 -2.475 -18.271 4.434 1.00 60.15 O ATOM 396 CB LEU A 27 -0.910 -16.700 7.010 1.00 54.51 C ATOM 397 CG LEU A 27 0.412 -16.450 6.281 1.00 64.22 C ATOM 398 CD1 LEU A 27 0.591 -17.431 5.120 1.00 31.45 C ATOM 399 CD2 LEU A 27 0.519 -14.995 5.823 1.00 30.04 C ATOM 0 H LEU A 27 -3.038 -15.795 7.872 1.00 5.44 H new ATOM 0 HA LEU A 27 -1.909 -16.013 5.288 1.00 32.14 H new ATOM 0 HB2 LEU A 27 -0.999 -15.974 7.819 1.00 54.51 H new ATOM 0 HB3 LEU A 27 -0.867 -17.687 7.471 1.00 54.51 H new ATOM 0 HG LEU A 27 1.228 -16.627 6.982 1.00 64.22 H new ATOM 0 HD11 LEU A 27 1.538 -17.232 4.618 1.00 31.45 H new ATOM 0 HD12 LEU A 27 0.590 -18.452 5.503 1.00 31.45 H new ATOM 0 HD13 LEU A 27 -0.228 -17.309 4.411 1.00 31.45 H new ATOM 0 HD21 LEU A 27 1.468 -14.845 5.308 1.00 30.04 H new ATOM 0 HD22 LEU A 27 -0.303 -14.766 5.144 1.00 30.04 H new ATOM 0 HD23 LEU A 27 0.468 -14.336 6.690 1.00 30.04 H new ATOM 411 N ASP A 28 -3.207 -18.772 6.514 1.00 74.50 N ATOM 412 CA ASP A 28 -3.695 -20.089 6.146 1.00 52.54 C ATOM 413 C ASP A 28 -5.050 -19.950 5.450 1.00 53.13 C ATOM 414 O ASP A 28 -5.504 -20.875 4.777 1.00 53.33 O ATOM 415 CB ASP A 28 -3.886 -20.970 7.382 1.00 43.11 C ATOM 416 CG ASP A 28 -3.433 -22.422 7.218 1.00 43.35 C ATOM 417 OD1 ASP A 28 -4.141 -23.248 6.622 1.00 54.40 O ATOM 418 OD2 ASP A 28 -2.285 -22.698 7.739 1.00 23.35 O ATOM 0 H ASP A 28 -3.340 -18.526 7.495 1.00 74.50 H new ATOM 0 HA ASP A 28 -2.960 -20.549 5.485 1.00 52.54 H new ATOM 0 HB2 ASP A 28 -3.339 -20.526 8.214 1.00 43.11 H new ATOM 0 HB3 ASP A 28 -4.941 -20.963 7.655 1.00 43.11 H new ATOM 424 N LYS A 29 -5.658 -18.788 5.635 1.00 70.50 N ATOM 425 CA LYS A 29 -6.952 -18.516 5.033 1.00 12.21 C ATOM 426 C LYS A 29 -6.774 -18.291 3.530 1.00 14.43 C ATOM 427 O LYS A 29 -7.580 -18.762 2.728 1.00 72.22 O ATOM 428 CB LYS A 29 -7.644 -17.356 5.751 1.00 22.21 C ATOM 429 CG LYS A 29 -9.151 -17.366 5.483 1.00 34.55 C ATOM 430 CD LYS A 29 -9.510 -16.418 4.336 1.00 33.00 C ATOM 431 CE LYS A 29 -11.026 -16.325 4.158 1.00 64.13 C ATOM 432 NZ LYS A 29 -11.371 -16.182 2.725 1.00 50.32 N ATOM 0 H LYS A 29 -5.278 -18.024 6.194 1.00 70.50 H new ATOM 0 HA LYS A 29 -7.614 -19.374 5.151 1.00 12.21 H new ATOM 0 HB2 LYS A 29 -7.461 -17.426 6.823 1.00 22.21 H new ATOM 0 HB3 LYS A 29 -7.218 -16.410 5.416 1.00 22.21 H new ATOM 0 HG2 LYS A 29 -9.474 -18.378 5.238 1.00 34.55 H new ATOM 0 HG3 LYS A 29 -9.686 -17.070 6.385 1.00 34.55 H new ATOM 0 HD2 LYS A 29 -9.102 -15.427 4.537 1.00 33.00 H new ATOM 0 HD3 LYS A 29 -9.052 -16.770 3.411 1.00 33.00 H new ATOM 0 HE2 LYS A 29 -11.502 -17.217 4.566 1.00 64.13 H new ATOM 0 HE3 LYS A 29 -11.413 -15.474 4.718 1.00 64.13 H new ATOM 0 HZ1 LYS A 29 -12.404 -16.120 2.621 1.00 50.32 H new ATOM 0 HZ2 LYS A 29 -10.933 -15.318 2.347 1.00 50.32 H new ATOM 0 HZ3 LYS A 29 -11.019 -17.007 2.199 1.00 50.32 H new ATOM 445 N TRP A 30 -5.713 -17.571 3.194 1.00 44.54 N ATOM 446 CA TRP A 30 -5.418 -17.279 1.802 1.00 24.12 C ATOM 447 C TRP A 30 -4.615 -18.449 1.231 1.00 33.10 C ATOM 448 O TRP A 30 -4.908 -18.934 0.140 1.00 71.33 O ATOM 449 CB TRP A 30 -4.698 -15.936 1.665 1.00 2.11 C ATOM 450 CG TRP A 30 -3.201 -15.998 1.979 1.00 24.12 C ATOM 451 CD1 TRP A 30 -2.570 -15.554 3.073 1.00 14.21 C ATOM 452 CD2 TRP A 30 -2.169 -16.557 1.140 1.00 30.35 C ATOM 453 NE1 TRP A 30 -1.211 -15.784 3.002 1.00 40.43 N ATOM 454 CE2 TRP A 30 -0.960 -16.414 1.789 1.00 64.12 C ATOM 455 CE3 TRP A 30 -2.254 -17.163 -0.126 1.00 12.25 C ATOM 456 CZ2 TRP A 30 0.256 -16.852 1.250 1.00 65.14 C ATOM 457 CZ3 TRP A 30 -1.031 -17.596 -0.651 1.00 32.13 C ATOM 458 CH2 TRP A 30 0.195 -17.460 -0.010 1.00 32.14 C ATOM 0 H TRP A 30 -5.048 -17.182 3.862 1.00 44.54 H new ATOM 0 HA TRP A 30 -6.338 -17.177 1.227 1.00 24.12 H new ATOM 0 HB2 TRP A 30 -4.831 -15.566 0.648 1.00 2.11 H new ATOM 0 HB3 TRP A 30 -5.169 -15.213 2.331 1.00 2.11 H new ATOM 0 HD1 TRP A 30 -3.063 -15.076 3.907 1.00 14.21 H new ATOM 0 HE1 TRP A 30 -0.519 -15.537 3.709 1.00 40.43 H new ATOM 0 HE3 TRP A 30 -3.189 -17.285 -0.652 1.00 12.25 H new ATOM 0 HZ2 TRP A 30 1.190 -16.728 1.777 1.00 65.14 H new ATOM 0 HZ3 TRP A 30 -1.040 -18.069 -1.622 1.00 32.13 H new ATOM 0 HH2 TRP A 30 1.097 -17.822 -0.482 1.00 32.14 H new ATOM 469 N ALA A 31 -3.618 -18.869 1.996 1.00 3.53 N ATOM 470 CA ALA A 31 -2.770 -19.974 1.581 1.00 3.41 C ATOM 471 C ALA A 31 -3.640 -21.201 1.301 1.00 65.44 C ATOM 472 O ALA A 31 -3.211 -22.126 0.612 1.00 23.22 O ATOM 473 CB ALA A 31 -1.716 -20.241 2.657 1.00 32.22 C ATOM 0 H ALA A 31 -3.378 -18.464 2.901 1.00 3.53 H new ATOM 0 HA ALA A 31 -2.241 -19.727 0.660 1.00 3.41 H new ATOM 0 HB1 ALA A 31 -1.080 -21.070 2.346 1.00 32.22 H new ATOM 0 HB2 ALA A 31 -1.106 -19.349 2.798 1.00 32.22 H new ATOM 0 HB3 ALA A 31 -2.210 -20.495 3.595 1.00 32.22 H new ATOM 479 N SER A 32 -4.846 -21.170 1.848 1.00 11.21 N ATOM 480 CA SER A 32 -5.780 -22.268 1.665 1.00 63.30 C ATOM 481 C SER A 32 -6.008 -22.519 0.173 1.00 75.50 C ATOM 482 O SER A 32 -6.247 -23.652 -0.241 1.00 41.33 O ATOM 483 CB SER A 32 -7.111 -21.982 2.364 1.00 31.43 C ATOM 484 OG SER A 32 -8.191 -22.690 1.764 1.00 5.44 O ATOM 0 H SER A 32 -5.198 -20.401 2.418 1.00 11.21 H new ATOM 0 HA SER A 32 -5.348 -23.162 2.116 1.00 63.30 H new ATOM 0 HB2 SER A 32 -7.035 -22.259 3.415 1.00 31.43 H new ATOM 0 HB3 SER A 32 -7.316 -20.912 2.330 1.00 31.43 H new ATOM 0 HG SER A 32 -9.023 -22.482 2.239 1.00 5.44 H new ATOM 490 N LEU A 33 -5.925 -21.441 -0.595 1.00 55.55 N ATOM 491 CA LEU A 33 -6.119 -21.530 -2.032 1.00 40.14 C ATOM 492 C LEU A 33 -5.287 -22.690 -2.584 1.00 13.12 C ATOM 493 O LEU A 33 -5.664 -23.314 -3.574 1.00 10.34 O ATOM 494 CB LEU A 33 -5.817 -20.186 -2.698 1.00 33.10 C ATOM 495 CG LEU A 33 -4.506 -20.105 -3.483 1.00 11.54 C ATOM 496 CD1 LEU A 33 -4.521 -18.925 -4.456 1.00 25.13 C ATOM 497 CD2 LEU A 33 -3.304 -20.051 -2.537 1.00 44.42 C ATOM 0 H LEU A 33 -5.726 -20.502 -0.249 1.00 55.55 H new ATOM 0 HA LEU A 33 -7.162 -21.747 -2.262 1.00 40.14 H new ATOM 0 HB2 LEU A 33 -6.638 -19.946 -3.374 1.00 33.10 H new ATOM 0 HB3 LEU A 33 -5.804 -19.416 -1.927 1.00 33.10 H new ATOM 0 HG LEU A 33 -4.408 -21.013 -4.079 1.00 11.54 H new ATOM 0 HD11 LEU A 33 -3.578 -18.891 -5.001 1.00 25.13 H new ATOM 0 HD12 LEU A 33 -5.343 -19.045 -5.161 1.00 25.13 H new ATOM 0 HD13 LEU A 33 -4.653 -17.997 -3.900 1.00 25.13 H new ATOM 0 HD21 LEU A 33 -2.385 -19.994 -3.120 1.00 44.42 H new ATOM 0 HD22 LEU A 33 -3.384 -19.172 -1.897 1.00 44.42 H new ATOM 0 HD23 LEU A 33 -3.287 -20.949 -1.919 1.00 44.42 H new ATOM 509 N TRP A 34 -4.169 -22.943 -1.919 1.00 50.33 N ATOM 510 CA TRP A 34 -3.280 -24.017 -2.330 1.00 71.31 C ATOM 511 C TRP A 34 -4.041 -25.337 -2.196 1.00 51.21 C ATOM 512 O TRP A 34 -4.139 -26.101 -3.155 1.00 54.42 O ATOM 513 CB TRP A 34 -1.980 -23.991 -1.525 1.00 51.41 C ATOM 514 CG TRP A 34 -1.176 -22.699 -1.682 1.00 13.33 C ATOM 515 CD1 TRP A 34 -0.757 -21.866 -0.719 1.00 23.14 C ATOM 516 CD2 TRP A 34 -0.707 -22.123 -2.919 1.00 0.30 C ATOM 517 NE1 TRP A 34 -0.056 -20.798 -1.243 1.00 64.35 N ATOM 518 CE2 TRP A 34 -0.024 -20.960 -2.624 1.00 0.32 C ATOM 519 CE3 TRP A 34 -0.854 -22.569 -4.244 1.00 1.13 C ATOM 520 CZ2 TRP A 34 0.564 -20.148 -3.600 1.00 75.51 C ATOM 521 CZ3 TRP A 34 -0.260 -21.746 -5.208 1.00 11.23 C ATOM 522 CH2 TRP A 34 0.430 -20.572 -4.927 1.00 40.42 C ATOM 0 H TRP A 34 -3.858 -22.423 -1.098 1.00 50.33 H new ATOM 0 HA TRP A 34 -2.979 -23.893 -3.370 1.00 71.31 H new ATOM 0 HB2 TRP A 34 -2.215 -24.135 -0.470 1.00 51.41 H new ATOM 0 HB3 TRP A 34 -1.359 -24.833 -1.831 1.00 51.41 H new ATOM 0 HD1 TRP A 34 -0.944 -22.012 0.335 1.00 23.14 H new ATOM 0 HE1 TRP A 34 0.361 -20.032 -0.715 1.00 64.35 H new ATOM 0 HE3 TRP A 34 -1.384 -23.475 -4.498 1.00 1.13 H new ATOM 0 HZ2 TRP A 34 1.093 -19.242 -3.343 1.00 75.51 H new ATOM 0 HZ3 TRP A 34 -0.344 -22.044 -6.243 1.00 11.23 H new ATOM 0 HH2 TRP A 34 0.860 -19.990 -5.729 1.00 40.42 H new