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 -23.755 -0.886 -0.413 1.00 31.44 N ATOM 28 CA GLY A 3 -22.964 -1.839 -1.172 1.00 61.50 C ATOM 29 C GLY A 3 -22.058 -1.122 -2.175 1.00 3.34 C ATOM 30 O GLY A 3 -20.914 -1.525 -2.383 1.00 74.41 O ATOM 0 HA2 GLY A 3 -22.358 -2.438 -0.492 1.00 61.50 H new ATOM 0 HA3 GLY A 3 -23.624 -2.527 -1.700 1.00 61.50 H new ATOM 34 N ALA A 4 -22.604 -0.073 -2.773 1.00 13.41 N ATOM 35 CA ALA A 4 -21.860 0.704 -3.749 1.00 2.33 C ATOM 36 C ALA A 4 -20.695 1.410 -3.053 1.00 20.12 C ATOM 37 O ALA A 4 -19.634 1.598 -3.645 1.00 3.25 O ATOM 38 CB ALA A 4 -22.802 1.684 -4.449 1.00 62.21 C ATOM 0 H ALA A 4 -23.554 0.257 -2.600 1.00 13.41 H new ATOM 0 HA ALA A 4 -21.440 0.053 -4.516 1.00 2.33 H new ATOM 0 HB1 ALA A 4 -22.243 2.266 -5.181 1.00 62.21 H new ATOM 0 HB2 ALA A 4 -23.593 1.130 -4.954 1.00 62.21 H new ATOM 0 HB3 ALA A 4 -23.242 2.355 -3.712 1.00 62.21 H new ATOM 44 N LEU A 5 -20.933 1.784 -1.804 1.00 34.31 N ATOM 45 CA LEU A 5 -19.918 2.466 -1.020 1.00 14.14 C ATOM 46 C LEU A 5 -18.835 1.464 -0.614 1.00 4.24 C ATOM 47 O LEU A 5 -17.660 1.818 -0.520 1.00 21.11 O ATOM 48 CB LEU A 5 -20.555 3.195 0.164 1.00 34.41 C ATOM 49 CG LEU A 5 -19.910 4.524 0.559 1.00 51.15 C ATOM 50 CD1 LEU A 5 -20.265 5.626 -0.442 1.00 21.15 C ATOM 51 CD2 LEU A 5 -20.283 4.911 1.992 1.00 21.50 C ATOM 0 H LEU A 5 -21.815 1.627 -1.316 1.00 34.31 H new ATOM 0 HA LEU A 5 -19.432 3.238 -1.616 1.00 14.14 H new ATOM 0 HB2 LEU A 5 -21.604 3.378 -0.069 1.00 34.41 H new ATOM 0 HB3 LEU A 5 -20.532 2.532 1.029 1.00 34.41 H new ATOM 0 HG LEU A 5 -18.828 4.399 0.530 1.00 51.15 H new ATOM 0 HD11 LEU A 5 -19.793 6.560 -0.137 1.00 21.15 H new ATOM 0 HD12 LEU A 5 -19.908 5.346 -1.433 1.00 21.15 H new ATOM 0 HD13 LEU A 5 -21.347 5.758 -0.470 1.00 21.15 H new ATOM 0 HD21 LEU A 5 -19.811 5.860 2.247 1.00 21.50 H new ATOM 0 HD22 LEU A 5 -21.365 5.011 2.072 1.00 21.50 H new ATOM 0 HD23 LEU A 5 -19.938 4.138 2.679 1.00 21.50 H new ATOM 63 N PHE A 6 -19.268 0.233 -0.386 1.00 4.52 N ATOM 64 CA PHE A 6 -18.350 -0.822 0.007 1.00 2.53 C ATOM 65 C PHE A 6 -17.417 -1.197 -1.147 1.00 63.34 C ATOM 66 O PHE A 6 -16.208 -1.322 -0.958 1.00 35.52 O ATOM 67 CB PHE A 6 -19.199 -2.040 0.376 1.00 71.21 C ATOM 68 CG PHE A 6 -18.393 -3.219 0.925 1.00 71.20 C ATOM 69 CD1 PHE A 6 -17.771 -4.074 0.071 1.00 14.04 C ATOM 70 CD2 PHE A 6 -18.298 -3.410 2.269 1.00 22.25 C ATOM 71 CE1 PHE A 6 -17.022 -5.168 0.581 1.00 60.43 C ATOM 72 CE2 PHE A 6 -17.550 -4.504 2.779 1.00 53.43 C ATOM 73 CZ PHE A 6 -16.927 -5.359 1.925 1.00 24.42 C ATOM 0 H PHE A 6 -20.243 -0.057 -0.466 1.00 4.52 H new ATOM 0 HA PHE A 6 -17.735 -0.486 0.842 1.00 2.53 H new ATOM 0 HB2 PHE A 6 -19.939 -1.742 1.119 1.00 71.21 H new ATOM 0 HB3 PHE A 6 -19.748 -2.368 -0.507 1.00 71.21 H new ATOM 0 HD1 PHE A 6 -17.846 -3.922 -0.996 1.00 14.04 H new ATOM 0 HD2 PHE A 6 -18.791 -2.730 2.948 1.00 22.25 H new ATOM 0 HE1 PHE A 6 -16.528 -5.848 -0.098 1.00 60.43 H new ATOM 0 HE2 PHE A 6 -17.476 -4.657 3.846 1.00 53.43 H new ATOM 0 HZ PHE A 6 -16.357 -6.190 2.313 1.00 24.42 H new ATOM 83 N LEU A 7 -18.016 -1.363 -2.318 1.00 14.41 N ATOM 84 CA LEU A 7 -17.254 -1.721 -3.503 1.00 62.11 C ATOM 85 C LEU A 7 -16.177 -0.662 -3.750 1.00 35.14 C ATOM 86 O LEU A 7 -15.081 -0.982 -4.209 1.00 71.44 O ATOM 87 CB LEU A 7 -18.188 -1.937 -4.695 1.00 52.41 C ATOM 88 CG LEU A 7 -18.689 -3.369 -4.903 1.00 62.25 C ATOM 89 CD1 LEU A 7 -17.534 -4.307 -5.263 1.00 65.44 C ATOM 90 CD2 LEU A 7 -19.467 -3.860 -3.682 1.00 33.21 C ATOM 0 H LEU A 7 -19.019 -1.256 -2.471 1.00 14.41 H new ATOM 0 HA LEU A 7 -16.740 -2.671 -3.354 1.00 62.11 H new ATOM 0 HB2 LEU A 7 -19.053 -1.284 -4.577 1.00 52.41 H new ATOM 0 HB3 LEU A 7 -17.670 -1.619 -5.600 1.00 52.41 H new ATOM 0 HG LEU A 7 -19.380 -3.371 -5.746 1.00 62.25 H new ATOM 0 HD11 LEU A 7 -17.917 -5.318 -5.405 1.00 65.44 H new ATOM 0 HD12 LEU A 7 -17.061 -3.965 -6.184 1.00 65.44 H new ATOM 0 HD13 LEU A 7 -16.801 -4.307 -4.457 1.00 65.44 H new ATOM 0 HD21 LEU A 7 -19.812 -4.879 -3.856 1.00 33.21 H new ATOM 0 HD22 LEU A 7 -18.819 -3.840 -2.806 1.00 33.21 H new ATOM 0 HD23 LEU A 7 -20.326 -3.211 -3.513 1.00 33.21 H new ATOM 102 N GLY A 8 -16.527 0.576 -3.435 1.00 50.31 N ATOM 103 CA GLY A 8 -15.604 1.683 -3.617 1.00 43.15 C ATOM 104 C GLY A 8 -14.620 1.776 -2.448 1.00 34.10 C ATOM 105 O GLY A 8 -13.621 2.489 -2.527 1.00 72.11 O ATOM 0 H GLY A 8 -17.437 0.837 -3.055 1.00 50.31 H new ATOM 0 HA2 GLY A 8 -15.055 1.553 -4.550 1.00 43.15 H new ATOM 0 HA3 GLY A 8 -16.162 2.616 -3.702 1.00 43.15 H new ATOM 109 N PHE A 9 -14.937 1.043 -1.390 1.00 64.22 N ATOM 110 CA PHE A 9 -14.094 1.034 -0.207 1.00 22.35 C ATOM 111 C PHE A 9 -12.857 0.161 -0.423 1.00 13.42 C ATOM 112 O PHE A 9 -11.794 0.435 0.133 1.00 73.02 O ATOM 113 CB PHE A 9 -14.929 0.442 0.931 1.00 15.01 C ATOM 114 CG PHE A 9 -14.687 1.104 2.289 1.00 34.04 C ATOM 115 CD1 PHE A 9 -15.617 1.949 2.808 1.00 55.43 C ATOM 116 CD2 PHE A 9 -13.541 0.847 2.976 1.00 61.43 C ATOM 117 CE1 PHE A 9 -15.392 2.564 4.069 1.00 41.03 C ATOM 118 CE2 PHE A 9 -13.317 1.462 4.236 1.00 53.23 C ATOM 119 CZ PHE A 9 -14.247 2.308 4.756 1.00 33.41 C ATOM 0 H PHE A 9 -15.766 0.452 -1.328 1.00 64.22 H new ATOM 0 HA PHE A 9 -13.757 2.046 0.019 1.00 22.35 H new ATOM 0 HB2 PHE A 9 -15.985 0.532 0.678 1.00 15.01 H new ATOM 0 HB3 PHE A 9 -14.710 -0.623 1.013 1.00 15.01 H new ATOM 0 HD1 PHE A 9 -16.526 2.153 2.262 1.00 55.43 H new ATOM 0 HD2 PHE A 9 -12.802 0.176 2.563 1.00 61.43 H new ATOM 0 HE1 PHE A 9 -16.131 3.235 4.482 1.00 41.03 H new ATOM 0 HE2 PHE A 9 -12.408 1.258 4.782 1.00 53.23 H new ATOM 0 HZ PHE A 9 -14.076 2.776 5.714 1.00 33.41 H new ATOM 129 N LEU A 10 -13.035 -0.874 -1.232 1.00 40.25 N ATOM 130 CA LEU A 10 -11.945 -1.788 -1.529 1.00 54.10 C ATOM 131 C LEU A 10 -10.771 -1.003 -2.117 1.00 73.42 C ATOM 132 O LEU A 10 -9.617 -1.397 -1.964 1.00 13.30 O ATOM 133 CB LEU A 10 -12.432 -2.929 -2.424 1.00 50.30 C ATOM 134 CG LEU A 10 -13.578 -3.777 -1.866 1.00 44.30 C ATOM 135 CD1 LEU A 10 -13.902 -4.942 -2.802 1.00 32.23 C ATOM 136 CD2 LEU A 10 -13.267 -4.252 -0.446 1.00 14.22 C ATOM 0 H LEU A 10 -13.918 -1.100 -1.691 1.00 40.25 H new ATOM 0 HA LEU A 10 -11.585 -2.261 -0.615 1.00 54.10 H new ATOM 0 HB2 LEU A 10 -12.750 -2.506 -3.377 1.00 50.30 H new ATOM 0 HB3 LEU A 10 -11.588 -3.586 -2.632 1.00 50.30 H new ATOM 0 HG LEU A 10 -14.469 -3.152 -1.808 1.00 44.30 H new ATOM 0 HD11 LEU A 10 -14.719 -5.529 -2.383 1.00 32.23 H new ATOM 0 HD12 LEU A 10 -14.197 -4.554 -3.777 1.00 32.23 H new ATOM 0 HD13 LEU A 10 -13.021 -5.574 -2.914 1.00 32.23 H new ATOM 0 HD21 LEU A 10 -14.097 -4.852 -0.073 1.00 14.22 H new ATOM 0 HD22 LEU A 10 -12.359 -4.855 -0.455 1.00 14.22 H new ATOM 0 HD23 LEU A 10 -13.123 -3.388 0.203 1.00 14.22 H new ATOM 148 N GLY A 11 -11.108 0.095 -2.777 1.00 45.52 N ATOM 149 CA GLY A 11 -10.096 0.940 -3.390 1.00 20.22 C ATOM 150 C GLY A 11 -9.122 1.478 -2.340 1.00 14.23 C ATOM 151 O GLY A 11 -7.935 1.647 -2.618 1.00 60.13 O ATOM 0 H GLY A 11 -12.067 0.419 -2.901 1.00 45.52 H new ATOM 0 HA2 GLY A 11 -9.549 0.371 -4.141 1.00 20.22 H new ATOM 0 HA3 GLY A 11 -10.575 1.772 -3.906 1.00 20.22 H new ATOM 155 N ALA A 12 -9.658 1.730 -1.155 1.00 14.02 N ATOM 156 CA ALA A 12 -8.851 2.244 -0.062 1.00 43.24 C ATOM 157 C ALA A 12 -8.245 1.073 0.714 1.00 71.44 C ATOM 158 O ALA A 12 -7.594 1.273 1.738 1.00 64.14 O ATOM 159 CB ALA A 12 -9.709 3.150 0.824 1.00 13.43 C ATOM 0 H ALA A 12 -10.642 1.588 -0.928 1.00 14.02 H new ATOM 0 HA ALA A 12 -8.027 2.847 -0.444 1.00 43.24 H new ATOM 0 HB1 ALA A 12 -9.104 3.536 1.644 1.00 13.43 H new ATOM 0 HB2 ALA A 12 -10.091 3.982 0.232 1.00 13.43 H new ATOM 0 HB3 ALA A 12 -10.545 2.578 1.228 1.00 13.43 H new ATOM 165 N ALA A 13 -8.481 -0.124 0.196 1.00 70.35 N ATOM 166 CA ALA A 13 -7.967 -1.327 0.828 1.00 61.25 C ATOM 167 C ALA A 13 -6.439 -1.322 0.756 1.00 70.14 C ATOM 168 O ALA A 13 -5.769 -1.817 1.663 1.00 64.21 O ATOM 169 CB ALA A 13 -8.579 -2.558 0.156 1.00 51.33 C ATOM 0 H ALA A 13 -9.021 -0.286 -0.654 1.00 70.35 H new ATOM 0 HA ALA A 13 -8.247 -1.358 1.881 1.00 61.25 H new ATOM 0 HB1 ALA A 13 -8.193 -3.461 0.630 1.00 51.33 H new ATOM 0 HB2 ALA A 13 -9.664 -2.528 0.261 1.00 51.33 H new ATOM 0 HB3 ALA A 13 -8.316 -2.563 -0.902 1.00 51.33 H new ATOM 357 N LEU A 25 5.940 3.760 13.971 1.00 52.23 N ATOM 358 CA LEU A 25 7.264 3.887 13.385 1.00 24.03 C ATOM 359 C LEU A 25 7.184 4.779 12.144 1.00 62.22 C ATOM 360 O LEU A 25 8.037 5.640 11.937 1.00 55.34 O ATOM 361 CB LEU A 25 7.863 2.507 13.110 1.00 15.43 C ATOM 362 CG LEU A 25 9.285 2.278 13.628 1.00 33.13 C ATOM 363 CD1 LEU A 25 9.431 0.878 14.230 1.00 44.20 C ATOM 364 CD2 LEU A 25 10.317 2.540 12.529 1.00 33.24 C ATOM 0 HA LEU A 25 7.945 4.372 14.085 1.00 24.03 H new ATOM 0 HB2 LEU A 25 7.211 1.755 13.553 1.00 15.43 H new ATOM 0 HB3 LEU A 25 7.858 2.339 12.033 1.00 15.43 H new ATOM 0 HG LEU A 25 9.477 2.994 14.428 1.00 33.13 H new ATOM 0 HD11 LEU A 25 10.451 0.741 14.590 1.00 44.20 H new ATOM 0 HD12 LEU A 25 8.734 0.765 15.061 1.00 44.20 H new ATOM 0 HD13 LEU A 25 9.212 0.130 13.468 1.00 44.20 H new ATOM 0 HD21 LEU A 25 11.319 2.370 12.923 1.00 33.24 H new ATOM 0 HD22 LEU A 25 10.137 1.865 11.692 1.00 33.24 H new ATOM 0 HD23 LEU A 25 10.231 3.572 12.188 1.00 33.24 H new ATOM 376 N GLU A 26 6.150 4.543 11.350 1.00 63.31 N ATOM 377 CA GLU A 26 5.947 5.315 10.136 1.00 22.04 C ATOM 378 C GLU A 26 5.371 6.692 10.471 1.00 15.34 C ATOM 379 O GLU A 26 5.531 7.639 9.703 1.00 22.22 O ATOM 380 CB GLU A 26 5.041 4.566 9.155 1.00 52.14 C ATOM 381 CG GLU A 26 5.835 4.067 7.947 1.00 71.33 C ATOM 382 CD GLU A 26 4.954 4.008 6.698 1.00 63.41 C ATOM 383 OE1 GLU A 26 4.978 3.007 5.968 1.00 22.10 O ATOM 384 OE2 GLU A 26 4.222 5.053 6.498 1.00 45.10 O ATOM 0 H GLU A 26 5.444 3.828 11.524 1.00 63.31 H new ATOM 0 HA GLU A 26 6.914 5.456 9.653 1.00 22.04 H new ATOM 0 HB2 GLU A 26 4.572 3.722 9.660 1.00 52.14 H new ATOM 0 HB3 GLU A 26 4.239 5.224 8.821 1.00 52.14 H new ATOM 0 HG2 GLU A 26 6.683 4.727 7.767 1.00 71.33 H new ATOM 0 HG3 GLU A 26 6.240 3.077 8.157 1.00 71.33 H new ATOM 392 N LEU A 27 4.715 6.760 11.620 1.00 31.44 N ATOM 393 CA LEU A 27 4.116 8.005 12.068 1.00 62.34 C ATOM 394 C LEU A 27 5.200 9.080 12.170 1.00 32.32 C ATOM 395 O LEU A 27 4.996 10.214 11.741 1.00 52.13 O ATOM 396 CB LEU A 27 3.338 7.789 13.368 1.00 4.40 C ATOM 397 CG LEU A 27 2.373 8.908 13.766 1.00 61.31 C ATOM 398 CD1 LEU A 27 1.024 8.337 14.207 1.00 33.14 C ATOM 399 CD2 LEU A 27 2.991 9.810 14.836 1.00 44.51 C ATOM 0 H LEU A 27 4.585 5.972 12.255 1.00 31.44 H new ATOM 0 HA LEU A 27 3.384 8.358 11.342 1.00 62.34 H new ATOM 0 HB2 LEU A 27 2.771 6.862 13.279 1.00 4.40 H new ATOM 0 HB3 LEU A 27 4.054 7.649 14.178 1.00 4.40 H new ATOM 0 HG LEU A 27 2.189 9.529 12.889 1.00 61.31 H new ATOM 0 HD11 LEU A 27 0.357 9.153 14.485 1.00 33.14 H new ATOM 0 HD12 LEU A 27 0.583 7.771 13.387 1.00 33.14 H new ATOM 0 HD13 LEU A 27 1.170 7.680 15.064 1.00 33.14 H new ATOM 0 HD21 LEU A 27 2.285 10.597 15.101 1.00 44.51 H new ATOM 0 HD22 LEU A 27 3.223 9.218 15.721 1.00 44.51 H new ATOM 0 HD23 LEU A 27 3.906 10.259 14.449 1.00 44.51 H new ATOM 411 N ASP A 28 6.328 8.685 12.741 1.00 30.21 N ATOM 412 CA ASP A 28 7.444 9.600 12.906 1.00 51.30 C ATOM 413 C ASP A 28 8.230 9.679 11.596 1.00 60.03 C ATOM 414 O ASP A 28 8.911 10.670 11.336 1.00 14.30 O ATOM 415 CB ASP A 28 8.397 9.115 14.000 1.00 0.44 C ATOM 416 CG ASP A 28 8.584 10.082 15.171 1.00 41.30 C ATOM 417 OD1 ASP A 28 9.650 10.697 15.327 1.00 32.20 O ATOM 418 OD2 ASP A 28 7.564 10.195 15.953 1.00 13.33 O ATOM 0 H ASP A 28 6.493 7.743 13.095 1.00 30.21 H new ATOM 0 HA ASP A 28 7.043 10.575 13.183 1.00 51.30 H new ATOM 0 HB2 ASP A 28 8.028 8.166 14.388 1.00 0.44 H new ATOM 0 HB3 ASP A 28 9.371 8.919 13.552 1.00 0.44 H new ATOM 424 N LYS A 29 8.108 8.624 10.804 1.00 52.03 N ATOM 425 CA LYS A 29 8.799 8.562 9.527 1.00 23.31 C ATOM 426 C LYS A 29 8.222 9.625 8.589 1.00 41.43 C ATOM 427 O LYS A 29 8.966 10.303 7.882 1.00 5.31 O ATOM 428 CB LYS A 29 8.743 7.144 8.957 1.00 22.15 C ATOM 429 CG LYS A 29 9.718 6.985 7.788 1.00 11.35 C ATOM 430 CD LYS A 29 8.975 6.978 6.451 1.00 51.21 C ATOM 431 CE LYS A 29 9.923 6.638 5.299 1.00 63.34 C ATOM 432 NZ LYS A 29 10.341 7.869 4.591 1.00 70.55 N ATOM 0 H LYS A 29 7.541 7.805 11.022 1.00 52.03 H new ATOM 0 HA LYS A 29 9.858 8.788 9.654 1.00 23.31 H new ATOM 0 HB2 LYS A 29 8.986 6.424 9.739 1.00 22.15 H new ATOM 0 HB3 LYS A 29 7.729 6.922 8.623 1.00 22.15 H new ATOM 0 HG2 LYS A 29 10.443 7.799 7.801 1.00 11.35 H new ATOM 0 HG3 LYS A 29 10.279 6.057 7.901 1.00 11.35 H new ATOM 0 HD2 LYS A 29 8.164 6.251 6.486 1.00 51.21 H new ATOM 0 HD3 LYS A 29 8.522 7.954 6.278 1.00 51.21 H new ATOM 0 HE2 LYS A 29 10.800 6.117 5.684 1.00 63.34 H new ATOM 0 HE3 LYS A 29 9.430 5.960 4.602 1.00 63.34 H new ATOM 0 HZ1 LYS A 29 10.984 7.620 3.812 1.00 70.55 H new ATOM 0 HZ2 LYS A 29 9.503 8.351 4.207 1.00 70.55 H new ATOM 0 HZ3 LYS A 29 10.830 8.502 5.255 1.00 70.55 H new ATOM 445 N TRP A 30 6.902 9.739 8.614 1.00 11.32 N ATOM 446 CA TRP A 30 6.219 10.708 7.775 1.00 4.22 C ATOM 447 C TRP A 30 6.200 12.046 8.517 1.00 33.13 C ATOM 448 O TRP A 30 6.539 13.081 7.945 1.00 40.03 O ATOM 449 CB TRP A 30 4.821 10.215 7.396 1.00 52.23 C ATOM 450 CG TRP A 30 3.773 10.409 8.494 1.00 0.34 C ATOM 451 CD1 TRP A 30 3.213 9.474 9.275 1.00 42.32 C ATOM 452 CD2 TRP A 30 3.179 11.659 8.905 1.00 11.44 C ATOM 453 NE1 TRP A 30 2.306 10.027 10.154 1.00 61.31 N ATOM 454 CE2 TRP A 30 2.285 11.398 9.923 1.00 23.14 C ATOM 455 CE3 TRP A 30 3.392 12.966 8.432 1.00 14.31 C ATOM 456 CZ2 TRP A 30 1.531 12.395 10.554 1.00 33.20 C ATOM 457 CZ3 TRP A 30 2.630 13.951 9.074 1.00 14.55 C ATOM 458 CH2 TRP A 30 1.725 13.705 10.100 1.00 0.44 C ATOM 0 H TRP A 30 6.288 9.176 9.202 1.00 11.32 H new ATOM 0 HA TRP A 30 6.747 10.841 6.831 1.00 4.22 H new ATOM 0 HB2 TRP A 30 4.493 10.739 6.498 1.00 52.23 H new ATOM 0 HB3 TRP A 30 4.876 9.156 7.144 1.00 52.23 H new ATOM 0 HD1 TRP A 30 3.443 8.420 9.222 1.00 42.32 H new ATOM 0 HE1 TRP A 30 1.752 9.523 10.847 1.00 61.31 H new ATOM 0 HE3 TRP A 30 4.087 13.192 7.637 1.00 14.31 H new ATOM 0 HZ2 TRP A 30 0.837 12.166 11.349 1.00 33.20 H new ATOM 0 HZ3 TRP A 30 2.755 14.973 8.749 1.00 14.55 H new ATOM 0 HH2 TRP A 30 1.174 14.521 10.545 1.00 0.44 H new ATOM 469 N ALA A 31 5.801 11.981 9.778 1.00 40.32 N ATOM 470 CA ALA A 31 5.734 13.174 10.604 1.00 62.32 C ATOM 471 C ALA A 31 7.121 13.813 10.684 1.00 42.45 C ATOM 472 O ALA A 31 7.247 14.999 10.983 1.00 63.32 O ATOM 473 CB ALA A 31 5.179 12.811 11.983 1.00 3.42 C ATOM 0 H ALA A 31 5.521 11.120 10.248 1.00 40.32 H new ATOM 0 HA ALA A 31 5.058 13.907 10.164 1.00 62.32 H new ATOM 0 HB1 ALA A 31 5.129 13.707 12.602 1.00 3.42 H new ATOM 0 HB2 ALA A 31 4.180 12.389 11.874 1.00 3.42 H new ATOM 0 HB3 ALA A 31 5.832 12.078 12.457 1.00 3.42 H new ATOM 479 N SER A 32 8.129 12.998 10.411 1.00 50.41 N ATOM 480 CA SER A 32 9.504 13.468 10.448 1.00 13.20 C ATOM 481 C SER A 32 9.668 14.679 9.527 1.00 1.12 C ATOM 482 O SER A 32 10.553 15.506 9.736 1.00 71.43 O ATOM 483 CB SER A 32 10.477 12.358 10.045 1.00 52.13 C ATOM 484 OG SER A 32 11.536 12.848 9.227 1.00 65.20 O ATOM 0 H SER A 32 8.021 12.014 10.163 1.00 50.41 H new ATOM 0 HA SER A 32 9.737 13.764 11.471 1.00 13.20 H new ATOM 0 HB2 SER A 32 10.894 11.898 10.941 1.00 52.13 H new ATOM 0 HB3 SER A 32 9.936 11.578 9.509 1.00 52.13 H new ATOM 0 HG SER A 32 12.136 12.110 8.992 1.00 65.20 H new ATOM 490 N LEU A 33 8.801 14.742 8.527 1.00 55.42 N ATOM 491 CA LEU A 33 8.839 15.837 7.573 1.00 63.14 C ATOM 492 C LEU A 33 8.921 17.165 8.330 1.00 3.11 C ATOM 493 O LEU A 33 9.406 18.160 7.794 1.00 13.20 O ATOM 494 CB LEU A 33 7.653 15.751 6.611 1.00 22.41 C ATOM 495 CG LEU A 33 6.497 16.716 6.883 1.00 10.04 C ATOM 496 CD1 LEU A 33 5.604 16.862 5.649 1.00 65.11 C ATOM 497 CD2 LEU A 33 5.703 16.285 8.117 1.00 73.34 C ATOM 0 H LEU A 33 8.068 14.053 8.357 1.00 55.42 H new ATOM 0 HA LEU A 33 9.731 15.768 6.950 1.00 63.14 H new ATOM 0 HB2 LEU A 33 8.018 15.928 5.599 1.00 22.41 H new ATOM 0 HB3 LEU A 33 7.264 14.733 6.636 1.00 22.41 H new ATOM 0 HG LEU A 33 6.915 17.700 7.096 1.00 10.04 H new ATOM 0 HD11 LEU A 33 4.790 17.553 5.869 1.00 65.11 H new ATOM 0 HD12 LEU A 33 6.193 17.248 4.817 1.00 65.11 H new ATOM 0 HD13 LEU A 33 5.192 15.889 5.381 1.00 65.11 H new ATOM 0 HD21 LEU A 33 4.887 16.987 8.288 1.00 73.34 H new ATOM 0 HD22 LEU A 33 5.295 15.287 7.957 1.00 73.34 H new ATOM 0 HD23 LEU A 33 6.360 16.273 8.987 1.00 73.34 H new ATOM 509 N TRP A 34 8.440 17.137 9.564 1.00 10.34 N ATOM 510 CA TRP A 34 8.453 18.325 10.399 1.00 15.01 C ATOM 511 C TRP A 34 9.879 18.524 10.917 1.00 14.21 C ATOM 512 O TRP A 34 10.509 19.542 10.636 1.00 40.00 O ATOM 513 CB TRP A 34 7.419 18.217 11.522 1.00 54.13 C ATOM 514 CG TRP A 34 5.982 18.040 11.030 1.00 43.14 C ATOM 515 CD1 TRP A 34 5.138 17.033 11.293 1.00 23.32 C ATOM 516 CD2 TRP A 34 5.250 18.941 10.173 1.00 20.31 C ATOM 517 NE1 TRP A 34 3.920 17.219 10.670 1.00 74.02 N ATOM 518 CE2 TRP A 34 3.990 18.416 9.968 1.00 61.13 C ATOM 519 CE3 TRP A 34 5.639 20.160 9.589 1.00 35.23 C ATOM 520 CZ2 TRP A 34 3.018 19.041 9.179 1.00 62.21 C ATOM 521 CZ3 TRP A 34 4.655 20.773 8.803 1.00 74.33 C ATOM 522 CH2 TRP A 34 3.383 20.257 8.588 1.00 33.34 C ATOM 0 H TRP A 34 8.039 16.310 10.006 1.00 10.34 H new ATOM 0 HA TRP A 34 8.166 19.204 9.822 1.00 15.01 H new ATOM 0 HB2 TRP A 34 7.679 17.374 12.162 1.00 54.13 H new ATOM 0 HB3 TRP A 34 7.473 19.114 12.139 1.00 54.13 H new ATOM 0 HD1 TRP A 34 5.380 16.183 11.914 1.00 23.32 H new ATOM 0 HE1 TRP A 34 3.116 16.593 10.717 1.00 74.02 H new ATOM 0 HE3 TRP A 34 6.619 20.589 9.735 1.00 35.23 H new ATOM 0 HZ2 TRP A 34 2.039 18.609 9.034 1.00 62.21 H new ATOM 0 HZ3 TRP A 34 4.902 21.712 8.331 1.00 74.33 H new ATOM 0 HH2 TRP A 34 2.679 20.791 7.968 1.00 33.34 H new