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 -23.544 -2.097 -0.294 1.00 13.44 N ATOM 28 CA GLY A 3 -22.460 -2.944 -0.760 1.00 62.54 C ATOM 29 C GLY A 3 -21.632 -2.233 -1.834 1.00 20.54 C ATOM 30 O GLY A 3 -20.412 -2.376 -1.878 1.00 71.10 O ATOM 0 HA2 GLY A 3 -21.819 -3.215 0.079 1.00 62.54 H new ATOM 0 HA3 GLY A 3 -22.866 -3.872 -1.163 1.00 62.54 H new ATOM 34 N ALA A 4 -22.331 -1.482 -2.671 1.00 62.24 N ATOM 35 CA ALA A 4 -21.676 -0.748 -3.742 1.00 71.13 C ATOM 36 C ALA A 4 -20.851 0.392 -3.142 1.00 64.00 C ATOM 37 O ALA A 4 -19.849 0.809 -3.721 1.00 73.21 O ATOM 38 CB ALA A 4 -22.726 -0.248 -4.735 1.00 23.23 C ATOM 0 H ALA A 4 -23.343 -1.365 -2.630 1.00 62.24 H new ATOM 0 HA ALA A 4 -20.993 -1.397 -4.290 1.00 71.13 H new ATOM 0 HB1 ALA A 4 -22.235 0.302 -5.538 1.00 23.23 H new ATOM 0 HB2 ALA A 4 -23.264 -1.098 -5.154 1.00 23.23 H new ATOM 0 HB3 ALA A 4 -23.428 0.409 -4.222 1.00 23.23 H new ATOM 44 N LEU A 5 -21.303 0.865 -1.990 1.00 25.23 N ATOM 45 CA LEU A 5 -20.619 1.949 -1.305 1.00 64.31 C ATOM 46 C LEU A 5 -19.300 1.431 -0.729 1.00 21.50 C ATOM 47 O LEU A 5 -18.291 2.132 -0.754 1.00 73.13 O ATOM 48 CB LEU A 5 -21.538 2.587 -0.261 1.00 64.40 C ATOM 49 CG LEU A 5 -21.601 4.116 -0.269 1.00 44.32 C ATOM 50 CD1 LEU A 5 -22.694 4.615 -1.216 1.00 32.11 C ATOM 51 CD2 LEU A 5 -21.777 4.665 1.148 1.00 53.20 C ATOM 0 H LEU A 5 -22.135 0.517 -1.513 1.00 25.23 H new ATOM 0 HA LEU A 5 -20.370 2.746 -2.006 1.00 64.31 H new ATOM 0 HB2 LEU A 5 -22.546 2.201 -0.409 1.00 64.40 H new ATOM 0 HB3 LEU A 5 -21.214 2.261 0.727 1.00 64.40 H new ATOM 0 HG LEU A 5 -20.651 4.495 -0.646 1.00 44.32 H new ATOM 0 HD11 LEU A 5 -22.717 5.705 -1.203 1.00 32.11 H new ATOM 0 HD12 LEU A 5 -22.484 4.269 -2.228 1.00 32.11 H new ATOM 0 HD13 LEU A 5 -23.660 4.227 -0.893 1.00 32.11 H new ATOM 0 HD21 LEU A 5 -21.819 5.754 1.114 1.00 53.20 H new ATOM 0 HD22 LEU A 5 -22.703 4.280 1.575 1.00 53.20 H new ATOM 0 HD23 LEU A 5 -20.935 4.353 1.766 1.00 53.20 H new ATOM 63 N PHE A 6 -19.352 0.207 -0.225 1.00 34.12 N ATOM 64 CA PHE A 6 -18.174 -0.413 0.356 1.00 11.03 C ATOM 65 C PHE A 6 -17.198 -0.864 -0.732 1.00 32.04 C ATOM 66 O PHE A 6 -15.988 -0.693 -0.595 1.00 74.41 O ATOM 67 CB PHE A 6 -18.652 -1.639 1.136 1.00 51.44 C ATOM 68 CG PHE A 6 -17.676 -2.818 1.102 1.00 32.12 C ATOM 69 CD1 PHE A 6 -16.582 -2.818 1.911 1.00 64.22 C ATOM 70 CD2 PHE A 6 -17.903 -3.865 0.263 1.00 35.34 C ATOM 71 CE1 PHE A 6 -15.677 -3.911 1.879 1.00 51.50 C ATOM 72 CE2 PHE A 6 -16.997 -4.957 0.233 1.00 40.44 C ATOM 73 CZ PHE A 6 -15.903 -4.958 1.041 1.00 14.22 C ATOM 0 H PHE A 6 -20.192 -0.372 -0.207 1.00 34.12 H new ATOM 0 HA PHE A 6 -17.657 0.301 0.997 1.00 11.03 H new ATOM 0 HB2 PHE A 6 -18.824 -1.353 2.174 1.00 51.44 H new ATOM 0 HB3 PHE A 6 -19.611 -1.963 0.732 1.00 51.44 H new ATOM 0 HD1 PHE A 6 -16.402 -1.987 2.577 1.00 64.22 H new ATOM 0 HD2 PHE A 6 -18.771 -3.865 -0.379 1.00 35.34 H new ATOM 0 HE1 PHE A 6 -14.808 -3.911 2.521 1.00 51.50 H new ATOM 0 HE2 PHE A 6 -17.177 -5.788 -0.432 1.00 40.44 H new ATOM 0 HZ PHE A 6 -15.214 -5.790 1.017 1.00 14.22 H new ATOM 83 N LEU A 7 -17.761 -1.431 -1.789 1.00 72.13 N ATOM 84 CA LEU A 7 -16.955 -1.907 -2.900 1.00 43.45 C ATOM 85 C LEU A 7 -16.032 -0.783 -3.374 1.00 44.52 C ATOM 86 O LEU A 7 -14.822 -0.974 -3.481 1.00 71.42 O ATOM 87 CB LEU A 7 -17.849 -2.475 -4.005 1.00 52.20 C ATOM 88 CG LEU A 7 -17.768 -3.989 -4.221 1.00 30.43 C ATOM 89 CD1 LEU A 7 -17.573 -4.723 -2.893 1.00 23.33 C ATOM 90 CD2 LEU A 7 -18.992 -4.499 -4.984 1.00 0.23 C ATOM 0 H LEU A 7 -18.765 -1.571 -1.899 1.00 72.13 H new ATOM 0 HA LEU A 7 -16.317 -2.731 -2.582 1.00 43.45 H new ATOM 0 HB2 LEU A 7 -18.883 -2.215 -3.778 1.00 52.20 H new ATOM 0 HB3 LEU A 7 -17.594 -1.980 -4.942 1.00 52.20 H new ATOM 0 HG LEU A 7 -16.893 -4.200 -4.836 1.00 30.43 H new ATOM 0 HD11 LEU A 7 -17.519 -5.796 -3.075 1.00 23.33 H new ATOM 0 HD12 LEU A 7 -16.648 -4.387 -2.424 1.00 23.33 H new ATOM 0 HD13 LEU A 7 -18.413 -4.509 -2.232 1.00 23.33 H new ATOM 0 HD21 LEU A 7 -18.910 -5.577 -5.124 1.00 0.23 H new ATOM 0 HD22 LEU A 7 -19.895 -4.275 -4.416 1.00 0.23 H new ATOM 0 HD23 LEU A 7 -19.045 -4.009 -5.956 1.00 0.23 H new ATOM 102 N GLY A 8 -16.639 0.363 -3.645 1.00 75.04 N ATOM 103 CA GLY A 8 -15.886 1.517 -4.106 1.00 35.40 C ATOM 104 C GLY A 8 -14.923 2.011 -3.024 1.00 13.45 C ATOM 105 O GLY A 8 -13.960 2.717 -3.319 1.00 24.51 O ATOM 0 H GLY A 8 -17.643 0.517 -3.554 1.00 75.04 H new ATOM 0 HA2 GLY A 8 -15.326 1.256 -5.004 1.00 35.40 H new ATOM 0 HA3 GLY A 8 -16.573 2.318 -4.380 1.00 35.40 H new ATOM 109 N PHE A 9 -15.217 1.619 -1.792 1.00 32.20 N ATOM 110 CA PHE A 9 -14.389 2.013 -0.664 1.00 62.44 C ATOM 111 C PHE A 9 -13.130 1.148 -0.580 1.00 71.03 C ATOM 112 O PHE A 9 -12.185 1.489 0.130 1.00 14.42 O ATOM 113 CB PHE A 9 -15.224 1.801 0.599 1.00 23.42 C ATOM 114 CG PHE A 9 -15.178 2.974 1.581 1.00 53.22 C ATOM 115 CD1 PHE A 9 -14.352 2.925 2.661 1.00 44.43 C ATOM 116 CD2 PHE A 9 -15.962 4.066 1.374 1.00 11.23 C ATOM 117 CE1 PHE A 9 -14.308 4.013 3.571 1.00 64.22 C ATOM 118 CE2 PHE A 9 -15.919 5.154 2.284 1.00 31.44 C ATOM 119 CZ PHE A 9 -15.093 5.105 3.363 1.00 34.23 C ATOM 0 H PHE A 9 -16.016 1.033 -1.551 1.00 32.20 H new ATOM 0 HA PHE A 9 -14.077 3.051 -0.776 1.00 62.44 H new ATOM 0 HB2 PHE A 9 -16.260 1.622 0.311 1.00 23.42 H new ATOM 0 HB3 PHE A 9 -14.874 0.902 1.106 1.00 23.42 H new ATOM 0 HD1 PHE A 9 -13.730 2.058 2.826 1.00 44.43 H new ATOM 0 HD2 PHE A 9 -16.618 4.105 0.517 1.00 11.23 H new ATOM 0 HE1 PHE A 9 -13.652 3.974 4.428 1.00 64.22 H new ATOM 0 HE2 PHE A 9 -16.542 6.021 2.120 1.00 31.44 H new ATOM 0 HZ PHE A 9 -15.060 5.933 4.055 1.00 34.23 H new ATOM 129 N LEU A 10 -13.157 0.047 -1.315 1.00 42.40 N ATOM 130 CA LEU A 10 -12.029 -0.870 -1.333 1.00 11.15 C ATOM 131 C LEU A 10 -10.840 -0.195 -2.019 1.00 4.11 C ATOM 132 O LEU A 10 -9.695 -0.598 -1.822 1.00 53.33 O ATOM 133 CB LEU A 10 -12.431 -2.202 -1.968 1.00 3.23 C ATOM 134 CG LEU A 10 -13.503 -3.003 -1.226 1.00 43.13 C ATOM 135 CD1 LEU A 10 -13.812 -4.312 -1.955 1.00 52.21 C ATOM 136 CD2 LEU A 10 -13.099 -3.240 0.231 1.00 24.41 C ATOM 0 H LEU A 10 -13.942 -0.232 -1.903 1.00 42.40 H new ATOM 0 HA LEU A 10 -11.717 -1.110 -0.317 1.00 11.15 H new ATOM 0 HB2 LEU A 10 -12.787 -2.007 -2.980 1.00 3.23 H new ATOM 0 HB3 LEU A 10 -11.539 -2.823 -2.058 1.00 3.23 H new ATOM 0 HG LEU A 10 -14.422 -2.416 -1.215 1.00 43.13 H new ATOM 0 HD11 LEU A 10 -14.577 -4.862 -1.407 1.00 52.21 H new ATOM 0 HD12 LEU A 10 -14.173 -4.092 -2.960 1.00 52.21 H new ATOM 0 HD13 LEU A 10 -12.907 -4.916 -2.019 1.00 52.21 H new ATOM 0 HD21 LEU A 10 -13.878 -3.811 0.736 1.00 24.41 H new ATOM 0 HD22 LEU A 10 -12.162 -3.796 0.263 1.00 24.41 H new ATOM 0 HD23 LEU A 10 -12.969 -2.281 0.733 1.00 24.41 H new ATOM 148 N GLY A 11 -11.153 0.821 -2.809 1.00 70.03 N ATOM 149 CA GLY A 11 -10.124 1.556 -3.526 1.00 53.15 C ATOM 150 C GLY A 11 -9.117 2.178 -2.555 1.00 0.21 C ATOM 151 O GLY A 11 -7.920 2.211 -2.834 1.00 30.43 O ATOM 0 H GLY A 11 -12.104 1.153 -2.969 1.00 70.03 H new ATOM 0 HA2 GLY A 11 -9.606 0.887 -4.213 1.00 53.15 H new ATOM 0 HA3 GLY A 11 -10.584 2.339 -4.129 1.00 53.15 H new ATOM 155 N ALA A 12 -9.641 2.655 -1.435 1.00 40.55 N ATOM 156 CA ALA A 12 -8.804 3.275 -0.422 1.00 0.53 C ATOM 157 C ALA A 12 -8.291 2.197 0.535 1.00 34.54 C ATOM 158 O ALA A 12 -7.658 2.509 1.544 1.00 72.21 O ATOM 159 CB ALA A 12 -9.598 4.366 0.298 1.00 73.11 C ATOM 0 H ALA A 12 -10.635 2.624 -1.207 1.00 40.55 H new ATOM 0 HA ALA A 12 -7.936 3.752 -0.878 1.00 0.53 H new ATOM 0 HB1 ALA A 12 -8.970 4.831 1.058 1.00 73.11 H new ATOM 0 HB2 ALA A 12 -9.915 5.120 -0.422 1.00 73.11 H new ATOM 0 HB3 ALA A 12 -10.475 3.925 0.772 1.00 73.11 H new ATOM 165 N ALA A 13 -8.581 0.953 0.188 1.00 41.30 N ATOM 166 CA ALA A 13 -8.157 -0.171 1.004 1.00 13.42 C ATOM 167 C ALA A 13 -6.892 -0.786 0.402 1.00 63.13 C ATOM 168 O ALA A 13 -6.595 -1.957 0.631 1.00 22.25 O ATOM 169 CB ALA A 13 -9.300 -1.182 1.116 1.00 42.34 C ATOM 0 H ALA A 13 -9.105 0.698 -0.649 1.00 41.30 H new ATOM 0 HA ALA A 13 -7.914 0.160 2.014 1.00 13.42 H new ATOM 0 HB1 ALA A 13 -8.981 -2.025 1.729 1.00 42.34 H new ATOM 0 HB2 ALA A 13 -10.164 -0.704 1.578 1.00 42.34 H new ATOM 0 HB3 ALA A 13 -9.570 -1.537 0.122 1.00 42.34 H new ATOM 357 N LEU A 25 -9.512 -12.853 -2.669 1.00 63.22 N ATOM 358 CA LEU A 25 -10.689 -12.163 -3.171 1.00 53.54 C ATOM 359 C LEU A 25 -10.251 -10.951 -3.995 1.00 43.14 C ATOM 360 O LEU A 25 -10.886 -10.612 -4.993 1.00 2.12 O ATOM 361 CB LEU A 25 -11.637 -11.816 -2.022 1.00 23.12 C ATOM 362 CG LEU A 25 -12.594 -12.926 -1.582 1.00 63.22 C ATOM 363 CD1 LEU A 25 -12.897 -12.826 -0.086 1.00 44.42 C ATOM 364 CD2 LEU A 25 -13.869 -12.919 -2.429 1.00 34.41 C ATOM 0 HA LEU A 25 -11.257 -12.813 -3.837 1.00 53.54 H new ATOM 0 HB2 LEU A 25 -11.038 -11.518 -1.161 1.00 23.12 H new ATOM 0 HB3 LEU A 25 -12.229 -10.949 -2.315 1.00 23.12 H new ATOM 0 HG LEU A 25 -12.105 -13.886 -1.747 1.00 63.22 H new ATOM 0 HD11 LEU A 25 -13.579 -13.626 0.201 1.00 44.42 H new ATOM 0 HD12 LEU A 25 -11.970 -12.919 0.480 1.00 44.42 H new ATOM 0 HD13 LEU A 25 -13.358 -11.862 0.128 1.00 44.42 H new ATOM 0 HD21 LEU A 25 -14.532 -13.718 -2.096 1.00 34.41 H new ATOM 0 HD22 LEU A 25 -14.374 -11.959 -2.319 1.00 34.41 H new ATOM 0 HD23 LEU A 25 -13.611 -13.075 -3.476 1.00 34.41 H new ATOM 376 N GLU A 26 -9.169 -10.331 -3.550 1.00 35.45 N ATOM 377 CA GLU A 26 -8.638 -9.164 -4.233 1.00 1.51 C ATOM 378 C GLU A 26 -7.868 -9.587 -5.485 1.00 52.20 C ATOM 379 O GLU A 26 -7.730 -8.807 -6.427 1.00 11.34 O ATOM 380 CB GLU A 26 -7.755 -8.336 -3.299 1.00 70.03 C ATOM 381 CG GLU A 26 -8.501 -7.101 -2.790 1.00 71.31 C ATOM 382 CD GLU A 26 -7.960 -6.656 -1.429 1.00 12.33 C ATOM 383 OE1 GLU A 26 -8.683 -6.720 -0.423 1.00 62.02 O ATOM 384 OE2 GLU A 26 -6.742 -6.233 -1.438 1.00 51.02 O ATOM 0 H GLU A 26 -8.644 -10.615 -2.723 1.00 35.45 H new ATOM 0 HA GLU A 26 -9.474 -8.535 -4.540 1.00 1.51 H new ATOM 0 HB2 GLU A 26 -7.439 -8.948 -2.454 1.00 70.03 H new ATOM 0 HB3 GLU A 26 -6.851 -8.028 -3.825 1.00 70.03 H new ATOM 0 HG2 GLU A 26 -8.399 -6.288 -3.509 1.00 71.31 H new ATOM 0 HG3 GLU A 26 -9.565 -7.323 -2.708 1.00 71.31 H new ATOM 392 N LEU A 27 -7.386 -10.821 -5.456 1.00 0.41 N ATOM 393 CA LEU A 27 -6.633 -11.357 -6.577 1.00 34.32 C ATOM 394 C LEU A 27 -7.518 -11.362 -7.825 1.00 14.21 C ATOM 395 O LEU A 27 -7.085 -10.947 -8.898 1.00 4.21 O ATOM 396 CB LEU A 27 -6.055 -12.730 -6.227 1.00 50.30 C ATOM 397 CG LEU A 27 -4.976 -13.264 -7.171 1.00 3.45 C ATOM 398 CD1 LEU A 27 -4.065 -14.263 -6.453 1.00 61.50 C ATOM 399 CD2 LEU A 27 -5.600 -13.863 -8.433 1.00 51.25 C ATOM 0 H LEU A 27 -7.502 -11.465 -4.674 1.00 0.41 H new ATOM 0 HA LEU A 27 -5.775 -10.722 -6.797 1.00 34.32 H new ATOM 0 HB2 LEU A 27 -5.638 -12.681 -5.221 1.00 50.30 H new ATOM 0 HB3 LEU A 27 -6.873 -13.450 -6.198 1.00 50.30 H new ATOM 0 HG LEU A 27 -4.352 -12.427 -7.485 1.00 3.45 H new ATOM 0 HD11 LEU A 27 -3.307 -14.627 -7.146 1.00 61.50 H new ATOM 0 HD12 LEU A 27 -3.580 -13.772 -5.610 1.00 61.50 H new ATOM 0 HD13 LEU A 27 -4.659 -15.102 -6.091 1.00 61.50 H new ATOM 0 HD21 LEU A 27 -4.812 -14.235 -9.087 1.00 51.25 H new ATOM 0 HD22 LEU A 27 -6.261 -14.685 -8.157 1.00 51.25 H new ATOM 0 HD23 LEU A 27 -6.173 -13.096 -8.955 1.00 51.25 H new ATOM 411 N ASP A 28 -8.741 -11.837 -7.642 1.00 74.01 N ATOM 412 CA ASP A 28 -9.691 -11.901 -8.739 1.00 1.14 C ATOM 413 C ASP A 28 -10.320 -10.522 -8.946 1.00 31.25 C ATOM 414 O ASP A 28 -10.860 -10.235 -10.013 1.00 11.52 O ATOM 415 CB ASP A 28 -10.816 -12.894 -8.437 1.00 74.01 C ATOM 416 CG ASP A 28 -11.811 -13.110 -9.578 1.00 12.01 C ATOM 417 OD1 ASP A 28 -11.724 -12.465 -10.633 1.00 71.14 O ATOM 418 OD2 ASP A 28 -12.721 -13.996 -9.348 1.00 54.22 O ATOM 0 H ASP A 28 -9.096 -12.181 -6.750 1.00 74.01 H new ATOM 0 HA ASP A 28 -9.154 -12.225 -9.631 1.00 1.14 H new ATOM 0 HB2 ASP A 28 -10.372 -13.855 -8.176 1.00 74.01 H new ATOM 0 HB3 ASP A 28 -11.362 -12.546 -7.560 1.00 74.01 H new ATOM 424 N LYS A 29 -10.230 -9.705 -7.907 1.00 31.33 N ATOM 425 CA LYS A 29 -10.784 -8.363 -7.960 1.00 21.15 C ATOM 426 C LYS A 29 -9.932 -7.501 -8.894 1.00 21.34 C ATOM 427 O LYS A 29 -10.464 -6.750 -9.709 1.00 44.43 O ATOM 428 CB LYS A 29 -10.927 -7.786 -6.550 1.00 24.13 C ATOM 429 CG LYS A 29 -11.832 -6.551 -6.552 1.00 40.35 C ATOM 430 CD LYS A 29 -11.167 -5.383 -5.820 1.00 50.41 C ATOM 431 CE LYS A 29 -12.189 -4.296 -5.482 1.00 42.05 C ATOM 432 NZ LYS A 29 -12.327 -3.346 -6.610 1.00 12.23 N ATOM 0 H LYS A 29 -9.782 -9.947 -7.023 1.00 31.33 H new ATOM 0 HA LYS A 29 -11.792 -8.383 -8.375 1.00 21.15 H new ATOM 0 HB2 LYS A 29 -11.340 -8.543 -5.884 1.00 24.13 H new ATOM 0 HB3 LYS A 29 -9.944 -7.521 -6.160 1.00 24.13 H new ATOM 0 HG2 LYS A 29 -12.056 -6.261 -7.579 1.00 40.35 H new ATOM 0 HG3 LYS A 29 -12.782 -6.791 -6.074 1.00 40.35 H new ATOM 0 HD2 LYS A 29 -10.697 -5.743 -4.905 1.00 50.41 H new ATOM 0 HD3 LYS A 29 -10.376 -4.963 -6.441 1.00 50.41 H new ATOM 0 HE2 LYS A 29 -13.154 -4.752 -5.262 1.00 42.05 H new ATOM 0 HE3 LYS A 29 -11.877 -3.762 -4.585 1.00 42.05 H new ATOM 0 HZ1 LYS A 29 -13.024 -2.615 -6.364 1.00 12.23 H new ATOM 0 HZ2 LYS A 29 -11.408 -2.898 -6.801 1.00 12.23 H new ATOM 0 HZ3 LYS A 29 -12.646 -3.857 -7.458 1.00 12.23 H new ATOM 445 N TRP A 30 -8.623 -7.638 -8.743 1.00 74.25 N ATOM 446 CA TRP A 30 -7.692 -6.881 -9.563 1.00 34.05 C ATOM 447 C TRP A 30 -7.513 -7.627 -10.886 1.00 42.30 C ATOM 448 O TRP A 30 -7.562 -7.021 -11.956 1.00 13.55 O ATOM 449 CB TRP A 30 -6.372 -6.651 -8.823 1.00 3.11 C ATOM 450 CG TRP A 30 -5.441 -7.865 -8.817 1.00 5.20 C ATOM 451 CD1 TRP A 30 -5.148 -8.674 -7.790 1.00 41.33 C ATOM 452 CD2 TRP A 30 -4.691 -8.379 -9.938 1.00 2.33 C ATOM 453 NE1 TRP A 30 -4.266 -9.668 -8.165 1.00 11.30 N ATOM 454 CE2 TRP A 30 -3.980 -9.483 -9.513 1.00 75.20 C ATOM 455 CE3 TRP A 30 -4.616 -7.926 -11.267 1.00 34.03 C ATOM 456 CZ2 TRP A 30 -3.142 -10.226 -10.353 1.00 65.41 C ATOM 457 CZ3 TRP A 30 -3.775 -8.680 -12.094 1.00 73.42 C ATOM 458 CH2 TRP A 30 -3.052 -9.793 -11.682 1.00 73.32 C ATOM 0 H TRP A 30 -8.185 -8.262 -8.065 1.00 74.25 H new ATOM 0 HA TRP A 30 -8.085 -5.886 -9.775 1.00 34.05 H new ATOM 0 HB2 TRP A 30 -5.852 -5.810 -9.282 1.00 3.11 H new ATOM 0 HB3 TRP A 30 -6.589 -6.368 -7.793 1.00 3.11 H new ATOM 0 HD1 TRP A 30 -5.551 -8.563 -6.794 1.00 41.33 H new ATOM 0 HE1 TRP A 30 -3.893 -10.403 -7.564 1.00 11.30 H new ATOM 0 HE3 TRP A 30 -5.163 -7.065 -11.621 1.00 34.03 H new ATOM 0 HZ2 TRP A 30 -2.595 -11.086 -9.996 1.00 65.41 H new ATOM 0 HZ3 TRP A 30 -3.681 -8.375 -13.126 1.00 73.42 H new ATOM 0 HH2 TRP A 30 -2.424 -10.322 -12.383 1.00 73.32 H new ATOM 469 N ALA A 31 -7.309 -8.931 -10.771 1.00 61.04 N ATOM 470 CA ALA A 31 -7.123 -9.766 -11.945 1.00 54.32 C ATOM 471 C ALA A 31 -8.347 -9.640 -12.855 1.00 12.03 C ATOM 472 O ALA A 31 -8.277 -9.951 -14.042 1.00 52.43 O ATOM 473 CB ALA A 31 -6.865 -11.210 -11.510 1.00 21.11 C ATOM 0 H ALA A 31 -7.268 -9.430 -9.882 1.00 61.04 H new ATOM 0 HA ALA A 31 -6.254 -9.438 -12.515 1.00 54.32 H new ATOM 0 HB1 ALA A 31 -6.726 -11.836 -12.391 1.00 21.11 H new ATOM 0 HB2 ALA A 31 -5.968 -11.249 -10.892 1.00 21.11 H new ATOM 0 HB3 ALA A 31 -7.717 -11.575 -10.937 1.00 21.11 H new ATOM 479 N SER A 32 -9.440 -9.184 -12.261 1.00 43.11 N ATOM 480 CA SER A 32 -10.678 -9.014 -13.003 1.00 41.02 C ATOM 481 C SER A 32 -10.439 -8.122 -14.223 1.00 31.14 C ATOM 482 O SER A 32 -11.144 -8.232 -15.225 1.00 21.32 O ATOM 483 CB SER A 32 -11.774 -8.417 -12.117 1.00 54.11 C ATOM 484 OG SER A 32 -12.180 -7.127 -12.564 1.00 71.35 O ATOM 0 H SER A 32 -9.494 -8.927 -11.275 1.00 43.11 H new ATOM 0 HA SER A 32 -11.013 -9.996 -13.338 1.00 41.02 H new ATOM 0 HB2 SER A 32 -12.636 -9.085 -12.107 1.00 54.11 H new ATOM 0 HB3 SER A 32 -11.413 -8.348 -11.091 1.00 54.11 H new ATOM 0 HG SER A 32 -12.881 -6.782 -11.973 1.00 71.35 H new ATOM 490 N LEU A 33 -9.441 -7.259 -14.099 1.00 71.21 N ATOM 491 CA LEU A 33 -9.100 -6.349 -15.179 1.00 1.10 C ATOM 492 C LEU A 33 -8.900 -7.147 -16.469 1.00 53.41 C ATOM 493 O LEU A 33 -9.224 -6.671 -17.555 1.00 21.42 O ATOM 494 CB LEU A 33 -7.895 -5.489 -14.795 1.00 53.12 C ATOM 495 CG LEU A 33 -6.601 -5.766 -15.564 1.00 0.13 C ATOM 496 CD1 LEU A 33 -5.612 -4.609 -15.408 1.00 2.21 C ATOM 497 CD2 LEU A 33 -5.989 -7.103 -15.143 1.00 11.53 C ATOM 0 H LEU A 33 -8.858 -7.171 -13.267 1.00 71.21 H new ATOM 0 HA LEU A 33 -9.916 -5.650 -15.360 1.00 1.10 H new ATOM 0 HB2 LEU A 33 -8.161 -4.442 -14.937 1.00 53.12 H new ATOM 0 HB3 LEU A 33 -7.699 -5.627 -13.732 1.00 53.12 H new ATOM 0 HG LEU A 33 -6.843 -5.842 -16.624 1.00 0.13 H new ATOM 0 HD11 LEU A 33 -4.701 -4.831 -15.964 1.00 2.21 H new ATOM 0 HD12 LEU A 33 -6.059 -3.693 -15.795 1.00 2.21 H new ATOM 0 HD13 LEU A 33 -5.370 -4.477 -14.353 1.00 2.21 H new ATOM 0 HD21 LEU A 33 -5.071 -7.276 -15.704 1.00 11.53 H new ATOM 0 HD22 LEU A 33 -5.764 -7.080 -14.077 1.00 11.53 H new ATOM 0 HD23 LEU A 33 -6.696 -7.907 -15.347 1.00 11.53 H new ATOM 509 N TRP A 34 -8.367 -8.350 -16.307 1.00 34.42 N ATOM 510 CA TRP A 34 -8.120 -9.219 -17.444 1.00 4.30 C ATOM 511 C TRP A 34 -9.452 -9.449 -18.161 1.00 12.51 C ATOM 512 O TRP A 34 -9.558 -9.229 -19.367 1.00 50.02 O ATOM 513 CB TRP A 34 -7.445 -10.520 -17.003 1.00 42.43 C ATOM 514 CG TRP A 34 -6.064 -10.323 -16.375 1.00 10.23 C ATOM 515 CD1 TRP A 34 -5.686 -10.586 -15.117 1.00 34.21 C ATOM 516 CD2 TRP A 34 -4.887 -9.809 -17.031 1.00 20.02 C ATOM 517 NE1 TRP A 34 -4.356 -10.278 -14.914 1.00 13.52 N ATOM 518 CE2 TRP A 34 -3.854 -9.791 -16.115 1.00 12.32 C ATOM 519 CE3 TRP A 34 -4.699 -9.372 -18.354 1.00 5.13 C ATOM 520 CZ2 TRP A 34 -2.564 -9.347 -16.424 1.00 34.42 C ATOM 521 CZ3 TRP A 34 -3.404 -8.931 -18.647 1.00 70.40 C ATOM 522 CH2 TRP A 34 -2.354 -8.906 -17.736 1.00 41.23 C ATOM 0 H TRP A 34 -8.099 -8.743 -15.404 1.00 34.42 H new ATOM 0 HA TRP A 34 -7.425 -8.753 -18.142 1.00 4.30 H new ATOM 0 HB2 TRP A 34 -8.090 -11.027 -16.285 1.00 42.43 H new ATOM 0 HB3 TRP A 34 -7.350 -11.179 -17.866 1.00 42.43 H new ATOM 0 HD1 TRP A 34 -6.340 -10.988 -14.357 1.00 34.21 H new ATOM 0 HE1 TRP A 34 -3.837 -10.388 -14.043 1.00 13.52 H new ATOM 0 HE3 TRP A 34 -5.492 -9.376 -19.087 1.00 5.13 H new ATOM 0 HZ2 TRP A 34 -1.772 -9.345 -15.690 1.00 34.42 H new ATOM 0 HZ3 TRP A 34 -3.206 -8.586 -19.651 1.00 70.40 H new ATOM 0 HH2 TRP A 34 -1.381 -8.548 -18.039 1.00 41.23 H new