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 -23.857 -1.551 -2.053 1.00 11.25 N ATOM 28 CA GLY A 3 -22.703 -2.381 -2.351 1.00 13.23 C ATOM 29 C GLY A 3 -21.601 -1.564 -3.029 1.00 31.22 C ATOM 30 O GLY A 3 -20.425 -1.708 -2.699 1.00 0.40 O ATOM 0 HA2 GLY A 3 -22.320 -2.822 -1.431 1.00 13.23 H new ATOM 0 HA3 GLY A 3 -23.001 -3.205 -2.999 1.00 13.23 H new ATOM 34 N ALA A 4 -22.021 -0.725 -3.966 1.00 62.43 N ATOM 35 CA ALA A 4 -21.084 0.114 -4.693 1.00 70.14 C ATOM 36 C ALA A 4 -20.333 1.008 -3.704 1.00 34.40 C ATOM 37 O ALA A 4 -19.267 1.534 -4.023 1.00 20.33 O ATOM 38 CB ALA A 4 -21.838 0.921 -5.752 1.00 61.12 C ATOM 0 H ALA A 4 -22.997 -0.609 -4.238 1.00 62.43 H new ATOM 0 HA ALA A 4 -20.345 -0.496 -5.212 1.00 70.14 H new ATOM 0 HB1 ALA A 4 -21.136 1.551 -6.298 1.00 61.12 H new ATOM 0 HB2 ALA A 4 -22.330 0.240 -6.446 1.00 61.12 H new ATOM 0 HB3 ALA A 4 -22.586 1.548 -5.267 1.00 61.12 H new ATOM 44 N LEU A 5 -20.918 1.152 -2.524 1.00 52.43 N ATOM 45 CA LEU A 5 -20.317 1.973 -1.487 1.00 41.05 C ATOM 46 C LEU A 5 -19.176 1.198 -0.824 1.00 33.55 C ATOM 47 O LEU A 5 -18.134 1.769 -0.507 1.00 73.10 O ATOM 48 CB LEU A 5 -21.382 2.459 -0.503 1.00 23.22 C ATOM 49 CG LEU A 5 -21.254 3.910 -0.037 1.00 43.24 C ATOM 50 CD1 LEU A 5 -20.105 4.065 0.963 1.00 30.24 C ATOM 51 CD2 LEU A 5 -21.110 4.858 -1.228 1.00 15.32 C ATOM 0 H LEU A 5 -21.802 0.714 -2.263 1.00 52.43 H new ATOM 0 HA LEU A 5 -19.882 2.873 -1.920 1.00 41.05 H new ATOM 0 HB2 LEU A 5 -22.361 2.332 -0.966 1.00 23.22 H new ATOM 0 HB3 LEU A 5 -21.359 1.813 0.375 1.00 23.22 H new ATOM 0 HG LEU A 5 -22.172 4.185 0.482 1.00 43.24 H new ATOM 0 HD11 LEU A 5 -20.035 5.106 1.279 1.00 30.24 H new ATOM 0 HD12 LEU A 5 -20.291 3.434 1.832 1.00 30.24 H new ATOM 0 HD13 LEU A 5 -19.169 3.766 0.491 1.00 30.24 H new ATOM 0 HD21 LEU A 5 -21.021 5.883 -0.868 1.00 15.32 H new ATOM 0 HD22 LEU A 5 -20.219 4.594 -1.797 1.00 15.32 H new ATOM 0 HD23 LEU A 5 -21.988 4.773 -1.869 1.00 15.32 H new ATOM 63 N PHE A 6 -19.412 -0.093 -0.636 1.00 3.32 N ATOM 64 CA PHE A 6 -18.418 -0.952 -0.018 1.00 72.22 C ATOM 65 C PHE A 6 -17.252 -1.218 -0.973 1.00 51.42 C ATOM 66 O PHE A 6 -16.098 -1.266 -0.550 1.00 74.11 O ATOM 67 CB PHE A 6 -19.110 -2.279 0.303 1.00 71.01 C ATOM 68 CG PHE A 6 -18.159 -3.378 0.780 1.00 51.34 C ATOM 69 CD1 PHE A 6 -17.511 -4.158 -0.127 1.00 13.32 C ATOM 70 CD2 PHE A 6 -17.961 -3.577 2.111 1.00 2.21 C ATOM 71 CE1 PHE A 6 -16.628 -5.178 0.314 1.00 64.45 C ATOM 72 CE2 PHE A 6 -17.079 -4.598 2.554 1.00 12.54 C ATOM 73 CZ PHE A 6 -16.431 -5.377 1.646 1.00 13.50 C ATOM 0 H PHE A 6 -20.277 -0.564 -0.901 1.00 3.32 H new ATOM 0 HA PHE A 6 -18.019 -0.474 0.876 1.00 72.22 H new ATOM 0 HB2 PHE A 6 -19.864 -2.107 1.071 1.00 71.01 H new ATOM 0 HB3 PHE A 6 -19.635 -2.628 -0.587 1.00 71.01 H new ATOM 0 HD1 PHE A 6 -17.669 -4.001 -1.184 1.00 13.32 H new ATOM 0 HD2 PHE A 6 -18.475 -2.958 2.831 1.00 2.21 H new ATOM 0 HE1 PHE A 6 -16.113 -5.796 -0.407 1.00 64.45 H new ATOM 0 HE2 PHE A 6 -16.923 -4.756 3.611 1.00 12.54 H new ATOM 0 HZ PHE A 6 -15.760 -6.154 1.982 1.00 13.50 H new ATOM 83 N LEU A 7 -17.594 -1.383 -2.242 1.00 71.44 N ATOM 84 CA LEU A 7 -16.590 -1.642 -3.260 1.00 63.41 C ATOM 85 C LEU A 7 -15.618 -0.464 -3.323 1.00 41.04 C ATOM 86 O LEU A 7 -14.403 -0.654 -3.296 1.00 63.54 O ATOM 87 CB LEU A 7 -17.257 -1.962 -4.600 1.00 43.51 C ATOM 88 CG LEU A 7 -17.484 -3.444 -4.899 1.00 22.24 C ATOM 89 CD1 LEU A 7 -16.169 -4.141 -5.250 1.00 72.44 C ATOM 90 CD2 LEU A 7 -18.207 -4.133 -3.740 1.00 70.22 C ATOM 0 H LEU A 7 -18.552 -1.342 -2.589 1.00 71.44 H new ATOM 0 HA LEU A 7 -16.005 -2.525 -3.002 1.00 63.41 H new ATOM 0 HB2 LEU A 7 -18.220 -1.453 -4.634 1.00 43.51 H new ATOM 0 HB3 LEU A 7 -16.645 -1.540 -5.398 1.00 43.51 H new ATOM 0 HG LEU A 7 -18.131 -3.520 -5.773 1.00 22.24 H new ATOM 0 HD11 LEU A 7 -16.360 -5.194 -5.458 1.00 72.44 H new ATOM 0 HD12 LEU A 7 -15.732 -3.670 -6.131 1.00 72.44 H new ATOM 0 HD13 LEU A 7 -15.477 -4.056 -4.412 1.00 72.44 H new ATOM 0 HD21 LEU A 7 -18.356 -5.186 -3.979 1.00 70.22 H new ATOM 0 HD22 LEU A 7 -17.607 -4.048 -2.834 1.00 70.22 H new ATOM 0 HD23 LEU A 7 -19.174 -3.657 -3.580 1.00 70.22 H new ATOM 102 N GLY A 8 -16.188 0.729 -3.405 1.00 51.40 N ATOM 103 CA GLY A 8 -15.386 1.939 -3.471 1.00 33.02 C ATOM 104 C GLY A 8 -14.574 2.130 -2.189 1.00 75.24 C ATOM 105 O GLY A 8 -13.588 2.867 -2.178 1.00 73.44 O ATOM 0 H GLY A 8 -17.196 0.884 -3.427 1.00 51.40 H new ATOM 0 HA2 GLY A 8 -14.713 1.887 -4.327 1.00 33.02 H new ATOM 0 HA3 GLY A 8 -16.034 2.801 -3.627 1.00 33.02 H new ATOM 109 N PHE A 9 -15.016 1.453 -1.140 1.00 4.12 N ATOM 110 CA PHE A 9 -14.343 1.539 0.145 1.00 21.32 C ATOM 111 C PHE A 9 -13.071 0.689 0.154 1.00 63.14 C ATOM 112 O PHE A 9 -12.118 0.999 0.868 1.00 62.25 O ATOM 113 CB PHE A 9 -15.314 0.994 1.195 1.00 41.43 C ATOM 114 CG PHE A 9 -15.460 1.888 2.428 1.00 65.24 C ATOM 115 CD1 PHE A 9 -14.510 1.865 3.402 1.00 45.01 C ATOM 116 CD2 PHE A 9 -16.539 2.707 2.552 1.00 30.33 C ATOM 117 CE1 PHE A 9 -14.647 2.694 4.547 1.00 51.53 C ATOM 118 CE2 PHE A 9 -16.676 3.535 3.696 1.00 4.21 C ATOM 119 CZ PHE A 9 -15.726 3.512 4.670 1.00 4.33 C ATOM 0 H PHE A 9 -15.833 0.842 -1.153 1.00 4.12 H new ATOM 0 HA PHE A 9 -14.060 2.572 0.350 1.00 21.32 H new ATOM 0 HB2 PHE A 9 -16.294 0.862 0.736 1.00 41.43 H new ATOM 0 HB3 PHE A 9 -14.975 0.008 1.512 1.00 41.43 H new ATOM 0 HD1 PHE A 9 -13.652 1.216 3.304 1.00 45.01 H new ATOM 0 HD2 PHE A 9 -17.292 2.727 1.779 1.00 30.33 H new ATOM 0 HE1 PHE A 9 -13.894 2.675 5.321 1.00 51.53 H new ATOM 0 HE2 PHE A 9 -17.534 4.183 3.794 1.00 4.21 H new ATOM 0 HZ PHE A 9 -15.829 4.143 5.540 1.00 4.33 H new ATOM 129 N LEU A 10 -13.097 -0.366 -0.646 1.00 55.25 N ATOM 130 CA LEU A 10 -11.956 -1.263 -0.739 1.00 23.51 C ATOM 131 C LEU A 10 -10.749 -0.493 -1.278 1.00 42.10 C ATOM 132 O LEU A 10 -9.606 -0.831 -0.974 1.00 22.30 O ATOM 133 CB LEU A 10 -12.315 -2.500 -1.564 1.00 72.53 C ATOM 134 CG LEU A 10 -13.568 -3.259 -1.125 1.00 22.54 C ATOM 135 CD1 LEU A 10 -13.754 -4.536 -1.949 1.00 1.42 C ATOM 136 CD2 LEU A 10 -13.540 -3.546 0.377 1.00 73.33 C ATOM 0 H LEU A 10 -13.889 -0.621 -1.236 1.00 55.25 H new ATOM 0 HA LEU A 10 -11.681 -1.634 0.248 1.00 23.51 H new ATOM 0 HB2 LEU A 10 -12.445 -2.195 -2.602 1.00 72.53 H new ATOM 0 HB3 LEU A 10 -11.470 -3.188 -1.537 1.00 72.53 H new ATOM 0 HG LEU A 10 -14.433 -2.624 -1.315 1.00 22.54 H new ATOM 0 HD11 LEU A 10 -14.652 -5.056 -1.616 1.00 1.42 H new ATOM 0 HD12 LEU A 10 -13.854 -4.277 -3.003 1.00 1.42 H new ATOM 0 HD13 LEU A 10 -12.888 -5.185 -1.815 1.00 1.42 H new ATOM 0 HD21 LEU A 10 -14.443 -4.086 0.661 1.00 73.33 H new ATOM 0 HD22 LEU A 10 -12.665 -4.151 0.616 1.00 73.33 H new ATOM 0 HD23 LEU A 10 -13.492 -2.606 0.926 1.00 73.33 H new ATOM 148 N GLY A 11 -11.044 0.529 -2.067 1.00 21.22 N ATOM 149 CA GLY A 11 -9.998 1.351 -2.651 1.00 72.21 C ATOM 150 C GLY A 11 -9.105 1.954 -1.565 1.00 13.30 C ATOM 151 O GLY A 11 -7.924 2.205 -1.796 1.00 15.51 O ATOM 0 H GLY A 11 -11.993 0.807 -2.316 1.00 21.22 H new ATOM 0 HA2 GLY A 11 -9.394 0.749 -3.331 1.00 72.21 H new ATOM 0 HA3 GLY A 11 -10.446 2.149 -3.243 1.00 72.21 H new ATOM 155 N ALA A 12 -9.705 2.172 -0.404 1.00 33.41 N ATOM 156 CA ALA A 12 -8.979 2.741 0.719 1.00 34.12 C ATOM 157 C ALA A 12 -8.267 1.621 1.482 1.00 4.35 C ATOM 158 O ALA A 12 -7.329 1.878 2.234 1.00 34.35 O ATOM 159 CB ALA A 12 -9.945 3.528 1.605 1.00 44.31 C ATOM 0 H ALA A 12 -10.686 1.965 -0.217 1.00 33.41 H new ATOM 0 HA ALA A 12 -8.217 3.437 0.370 1.00 34.12 H new ATOM 0 HB1 ALA A 12 -9.401 3.955 2.447 1.00 44.31 H new ATOM 0 HB2 ALA A 12 -10.401 4.330 1.024 1.00 44.31 H new ATOM 0 HB3 ALA A 12 -10.723 2.861 1.976 1.00 44.31 H new ATOM 165 N ALA A 13 -8.743 0.405 1.262 1.00 33.02 N ATOM 166 CA ALA A 13 -8.165 -0.754 1.919 1.00 61.35 C ATOM 167 C ALA A 13 -6.905 -1.187 1.167 1.00 32.50 C ATOM 168 O ALA A 13 -5.918 -1.589 1.781 1.00 32.42 O ATOM 169 CB ALA A 13 -9.208 -1.870 1.999 1.00 70.44 C ATOM 0 H ALA A 13 -9.523 0.197 0.638 1.00 33.02 H new ATOM 0 HA ALA A 13 -7.872 -0.508 2.940 1.00 61.35 H new ATOM 0 HB1 ALA A 13 -8.773 -2.739 2.492 1.00 70.44 H new ATOM 0 HB2 ALA A 13 -10.070 -1.523 2.569 1.00 70.44 H new ATOM 0 HB3 ALA A 13 -9.525 -2.144 0.993 1.00 70.44 H new ATOM 357 N LEU A 25 0.220 10.571 -7.124 1.00 71.22 N ATOM 358 CA LEU A 25 -0.382 11.760 -6.547 1.00 2.11 C ATOM 359 C LEU A 25 -0.994 11.411 -5.189 1.00 72.34 C ATOM 360 O LEU A 25 -0.918 12.199 -4.247 1.00 11.15 O ATOM 361 CB LEU A 25 -1.376 12.387 -7.526 1.00 33.44 C ATOM 362 CG LEU A 25 -0.843 13.538 -8.381 1.00 62.44 C ATOM 363 CD1 LEU A 25 -1.806 13.866 -9.523 1.00 5.33 C ATOM 364 CD2 LEU A 25 -0.538 14.765 -7.517 1.00 34.52 C ATOM 0 HA LEU A 25 0.377 12.521 -6.368 1.00 2.11 H new ATOM 0 HB2 LEU A 25 -1.741 11.605 -8.192 1.00 33.44 H new ATOM 0 HB3 LEU A 25 -2.234 12.749 -6.959 1.00 33.44 H new ATOM 0 HG LEU A 25 0.096 13.221 -8.835 1.00 62.44 H new ATOM 0 HD11 LEU A 25 -1.402 14.688 -10.115 1.00 5.33 H new ATOM 0 HD12 LEU A 25 -1.930 12.989 -10.158 1.00 5.33 H new ATOM 0 HD13 LEU A 25 -2.773 14.156 -9.112 1.00 5.33 H new ATOM 0 HD21 LEU A 25 -0.160 15.570 -8.148 1.00 34.52 H new ATOM 0 HD22 LEU A 25 -1.449 15.093 -7.017 1.00 34.52 H new ATOM 0 HD23 LEU A 25 0.213 14.507 -6.770 1.00 34.52 H new ATOM 376 N GLU A 26 -1.586 10.226 -5.131 1.00 5.41 N ATOM 377 CA GLU A 26 -2.210 9.762 -3.903 1.00 23.24 C ATOM 378 C GLU A 26 -1.147 9.269 -2.920 1.00 2.52 C ATOM 379 O GLU A 26 -1.373 9.255 -1.711 1.00 22.23 O ATOM 380 CB GLU A 26 -3.240 8.668 -4.192 1.00 73.42 C ATOM 381 CG GLU A 26 -4.663 9.184 -3.983 1.00 24.44 C ATOM 382 CD GLU A 26 -5.634 8.533 -4.971 1.00 41.11 C ATOM 383 OE1 GLU A 26 -5.295 7.518 -5.596 1.00 12.41 O ATOM 384 OE2 GLU A 26 -6.779 9.120 -5.078 1.00 40.13 O ATOM 0 H GLU A 26 -1.647 9.574 -5.913 1.00 5.41 H new ATOM 0 HA GLU A 26 -2.737 10.600 -3.447 1.00 23.24 H new ATOM 0 HB2 GLU A 26 -3.124 8.317 -5.217 1.00 73.42 H new ATOM 0 HB3 GLU A 26 -3.060 7.813 -3.540 1.00 73.42 H new ATOM 0 HG2 GLU A 26 -4.983 8.975 -2.962 1.00 24.44 H new ATOM 0 HG3 GLU A 26 -4.683 10.267 -4.108 1.00 24.44 H new ATOM 392 N LEU A 27 -0.010 8.878 -3.475 1.00 0.10 N ATOM 393 CA LEU A 27 1.090 8.386 -2.662 1.00 23.44 C ATOM 394 C LEU A 27 1.509 9.472 -1.669 1.00 23.42 C ATOM 395 O LEU A 27 1.638 9.208 -0.474 1.00 52.42 O ATOM 396 CB LEU A 27 2.233 7.890 -3.549 1.00 14.23 C ATOM 397 CG LEU A 27 2.898 6.582 -3.118 1.00 71.10 C ATOM 398 CD1 LEU A 27 3.698 5.968 -4.269 1.00 41.23 C ATOM 399 CD2 LEU A 27 3.756 6.789 -1.869 1.00 13.00 C ATOM 0 H LEU A 27 0.174 8.892 -4.478 1.00 0.10 H new ATOM 0 HA LEU A 27 0.774 7.522 -2.077 1.00 23.44 H new ATOM 0 HB2 LEU A 27 1.851 7.764 -4.562 1.00 14.23 H new ATOM 0 HB3 LEU A 27 2.997 8.666 -3.591 1.00 14.23 H new ATOM 0 HG LEU A 27 2.115 5.871 -2.856 1.00 71.10 H new ATOM 0 HD11 LEU A 27 4.161 5.039 -3.936 1.00 41.23 H new ATOM 0 HD12 LEU A 27 3.031 5.761 -5.106 1.00 41.23 H new ATOM 0 HD13 LEU A 27 4.473 6.666 -4.586 1.00 41.23 H new ATOM 0 HD21 LEU A 27 4.217 5.844 -1.584 1.00 13.00 H new ATOM 0 HD22 LEU A 27 4.534 7.523 -2.079 1.00 13.00 H new ATOM 0 HD23 LEU A 27 3.129 7.148 -1.052 1.00 13.00 H new ATOM 411 N ASP A 28 1.710 10.669 -2.199 1.00 51.42 N ATOM 412 CA ASP A 28 2.112 11.796 -1.374 1.00 32.31 C ATOM 413 C ASP A 28 0.885 12.359 -0.655 1.00 41.40 C ATOM 414 O ASP A 28 1.017 13.103 0.316 1.00 75.20 O ATOM 415 CB ASP A 28 2.717 12.913 -2.226 1.00 41.24 C ATOM 416 CG ASP A 28 1.747 14.035 -2.604 1.00 73.51 C ATOM 417 OD1 ASP A 28 1.810 15.145 -2.058 1.00 41.45 O ATOM 418 OD2 ASP A 28 0.885 13.726 -3.514 1.00 73.32 O ATOM 0 H ASP A 28 1.602 10.884 -3.190 1.00 51.42 H new ATOM 0 HA ASP A 28 2.857 11.444 -0.660 1.00 32.31 H new ATOM 0 HB2 ASP A 28 3.558 13.347 -1.685 1.00 41.24 H new ATOM 0 HB3 ASP A 28 3.117 12.476 -3.141 1.00 41.24 H new ATOM 424 N LYS A 29 -0.281 11.983 -1.160 1.00 23.12 N ATOM 425 CA LYS A 29 -1.531 12.443 -0.578 1.00 75.22 C ATOM 426 C LYS A 29 -1.771 11.713 0.746 1.00 13.34 C ATOM 427 O LYS A 29 -2.212 12.318 1.721 1.00 25.04 O ATOM 428 CB LYS A 29 -2.676 12.290 -1.581 1.00 4.41 C ATOM 429 CG LYS A 29 -3.849 13.204 -1.217 1.00 72.02 C ATOM 430 CD LYS A 29 -4.927 12.434 -0.450 1.00 12.25 C ATOM 431 CE LYS A 29 -6.326 12.914 -0.843 1.00 72.45 C ATOM 432 NZ LYS A 29 -6.914 13.734 0.239 1.00 25.55 N ATOM 0 H LYS A 29 -0.387 11.366 -1.965 1.00 23.12 H new ATOM 0 HA LYS A 29 -1.477 13.508 -0.350 1.00 75.22 H new ATOM 0 HB2 LYS A 29 -2.321 12.530 -2.583 1.00 4.41 H new ATOM 0 HB3 LYS A 29 -3.011 11.253 -1.601 1.00 4.41 H new ATOM 0 HG2 LYS A 29 -3.491 14.037 -0.611 1.00 72.02 H new ATOM 0 HG3 LYS A 29 -4.277 13.630 -2.124 1.00 72.02 H new ATOM 0 HD2 LYS A 29 -4.833 11.368 -0.655 1.00 12.25 H new ATOM 0 HD3 LYS A 29 -4.781 12.566 0.622 1.00 12.25 H new ATOM 0 HE2 LYS A 29 -6.272 13.498 -1.762 1.00 72.45 H new ATOM 0 HE3 LYS A 29 -6.967 12.057 -1.047 1.00 72.45 H new ATOM 0 HZ1 LYS A 29 -7.863 14.052 -0.043 1.00 25.55 H new ATOM 0 HZ2 LYS A 29 -6.983 13.165 1.107 1.00 25.55 H new ATOM 0 HZ3 LYS A 29 -6.310 14.562 0.415 1.00 25.55 H new ATOM 445 N TRP A 30 -1.469 10.423 0.736 1.00 43.32 N ATOM 446 CA TRP A 30 -1.646 9.605 1.924 1.00 21.34 C ATOM 447 C TRP A 30 -0.389 9.741 2.784 1.00 74.01 C ATOM 448 O TRP A 30 -0.479 9.902 4.000 1.00 73.55 O ATOM 449 CB TRP A 30 -1.960 8.155 1.549 1.00 53.22 C ATOM 450 CG TRP A 30 -0.735 7.345 1.118 1.00 13.04 C ATOM 451 CD1 TRP A 30 -0.402 6.948 -0.118 1.00 74.52 C ATOM 452 CD2 TRP A 30 0.312 6.848 1.977 1.00 73.54 C ATOM 453 NE1 TRP A 30 0.779 6.233 -0.118 1.00 52.11 N ATOM 454 CE2 TRP A 30 1.227 6.170 1.196 1.00 62.22 C ATOM 455 CE3 TRP A 30 0.481 6.966 3.368 1.00 75.13 C ATOM 456 CZ2 TRP A 30 2.374 5.558 1.716 1.00 40.24 C ATOM 457 CZ3 TRP A 30 1.633 6.349 3.871 1.00 64.42 C ATOM 458 CH2 TRP A 30 2.563 5.663 3.099 1.00 71.35 C ATOM 0 H TRP A 30 -1.103 9.924 -0.075 1.00 43.32 H new ATOM 0 HA TRP A 30 -2.503 9.948 2.504 1.00 21.34 H new ATOM 0 HB2 TRP A 30 -2.427 7.663 2.402 1.00 53.22 H new ATOM 0 HB3 TRP A 30 -2.690 8.150 0.739 1.00 53.22 H new ATOM 0 HD1 TRP A 30 -0.984 7.161 -1.002 1.00 74.52 H new ATOM 0 HE1 TRP A 30 1.238 5.826 -0.933 1.00 52.11 H new ATOM 0 HE3 TRP A 30 -0.222 7.491 3.998 1.00 75.13 H new ATOM 0 HZ2 TRP A 30 3.075 5.033 1.084 1.00 40.24 H new ATOM 0 HZ3 TRP A 30 1.811 6.411 4.934 1.00 64.42 H new ATOM 0 HH2 TRP A 30 3.428 5.213 3.564 1.00 71.35 H new ATOM 469 N ALA A 31 0.755 9.674 2.119 1.00 63.31 N ATOM 470 CA ALA A 31 2.029 9.787 2.808 1.00 53.52 C ATOM 471 C ALA A 31 2.080 11.118 3.561 1.00 3.23 C ATOM 472 O ALA A 31 2.818 11.257 4.534 1.00 43.04 O ATOM 473 CB ALA A 31 3.170 9.646 1.798 1.00 34.31 C ATOM 0 H ALA A 31 0.826 9.543 1.110 1.00 63.31 H new ATOM 0 HA ALA A 31 2.141 8.988 3.541 1.00 53.52 H new ATOM 0 HB1 ALA A 31 4.126 9.731 2.315 1.00 34.31 H new ATOM 0 HB2 ALA A 31 3.106 8.673 1.310 1.00 34.31 H new ATOM 0 HB3 ALA A 31 3.092 10.433 1.048 1.00 34.31 H new ATOM 479 N SER A 32 1.284 12.064 3.082 1.00 30.51 N ATOM 480 CA SER A 32 1.228 13.378 3.698 1.00 71.11 C ATOM 481 C SER A 32 0.906 13.246 5.187 1.00 61.42 C ATOM 482 O SER A 32 1.213 14.138 5.975 1.00 54.22 O ATOM 483 CB SER A 32 0.192 14.267 3.007 1.00 1.11 C ATOM 484 OG SER A 32 -0.007 15.494 3.702 1.00 53.54 O ATOM 0 H SER A 32 0.673 11.946 2.274 1.00 30.51 H new ATOM 0 HA SER A 32 2.204 13.849 3.585 1.00 71.11 H new ATOM 0 HB2 SER A 32 0.516 14.476 1.988 1.00 1.11 H new ATOM 0 HB3 SER A 32 -0.755 13.732 2.937 1.00 1.11 H new ATOM 0 HG SER A 32 -0.674 16.034 3.229 1.00 53.54 H new ATOM 490 N LEU A 33 0.289 12.123 5.528 1.00 42.32 N ATOM 491 CA LEU A 33 -0.079 11.861 6.909 1.00 51.24 C ATOM 492 C LEU A 33 1.144 12.070 7.806 1.00 24.53 C ATOM 493 O LEU A 33 1.010 12.480 8.958 1.00 61.14 O ATOM 494 CB LEU A 33 -0.709 10.474 7.043 1.00 75.42 C ATOM 495 CG LEU A 33 0.246 9.335 7.404 1.00 31.54 C ATOM 496 CD1 LEU A 33 -0.526 8.058 7.743 1.00 45.44 C ATOM 497 CD2 LEU A 33 1.272 9.105 6.292 1.00 4.01 C ATOM 0 H LEU A 33 0.035 11.385 4.872 1.00 42.32 H new ATOM 0 HA LEU A 33 -0.843 12.565 7.239 1.00 51.24 H new ATOM 0 HB2 LEU A 33 -1.488 10.523 7.804 1.00 75.42 H new ATOM 0 HB3 LEU A 33 -1.198 10.226 6.101 1.00 75.42 H new ATOM 0 HG LEU A 33 0.799 9.625 8.298 1.00 31.54 H new ATOM 0 HD11 LEU A 33 0.177 7.264 7.996 1.00 45.44 H new ATOM 0 HD12 LEU A 33 -1.183 8.245 8.592 1.00 45.44 H new ATOM 0 HD13 LEU A 33 -1.122 7.754 6.883 1.00 45.44 H new ATOM 0 HD21 LEU A 33 1.938 8.290 6.575 1.00 4.01 H new ATOM 0 HD22 LEU A 33 0.755 8.847 5.368 1.00 4.01 H new ATOM 0 HD23 LEU A 33 1.854 10.014 6.141 1.00 4.01 H new ATOM 509 N TRP A 34 2.307 11.777 7.244 1.00 40.42 N ATOM 510 CA TRP A 34 3.551 11.928 7.979 1.00 40.45 C ATOM 511 C TRP A 34 3.725 13.410 8.316 1.00 51.35 C ATOM 512 O TRP A 34 3.777 13.782 9.488 1.00 73.20 O ATOM 513 CB TRP A 34 4.728 11.353 7.188 1.00 10.31 C ATOM 514 CG TRP A 34 4.588 9.867 6.855 1.00 34.15 C ATOM 515 CD1 TRP A 34 4.534 9.294 5.643 1.00 63.03 C ATOM 516 CD2 TRP A 34 4.484 8.780 7.798 1.00 51.43 C ATOM 517 NE1 TRP A 34 4.404 7.924 5.738 1.00 21.25 N ATOM 518 CE2 TRP A 34 4.372 7.601 7.090 1.00 71.22 C ATOM 519 CE3 TRP A 34 4.484 8.793 9.204 1.00 52.53 C ATOM 520 CZ2 TRP A 34 4.254 6.347 7.702 1.00 3.22 C ATOM 521 CZ3 TRP A 34 4.365 7.532 9.801 1.00 21.43 C ATOM 522 CH2 TRP A 34 4.252 6.336 9.101 1.00 24.20 C ATOM 0 H TRP A 34 2.414 11.436 6.289 1.00 40.42 H new ATOM 0 HA TRP A 34 3.520 11.361 8.909 1.00 40.45 H new ATOM 0 HB2 TRP A 34 4.837 11.914 6.260 1.00 10.31 H new ATOM 0 HB3 TRP A 34 5.644 11.502 7.760 1.00 10.31 H new ATOM 0 HD1 TRP A 34 4.586 9.837 4.711 1.00 63.03 H new ATOM 0 HE1 TRP A 34 4.343 7.268 4.959 1.00 21.25 H new ATOM 0 HE3 TRP A 34 4.569 9.704 9.778 1.00 52.53 H new ATOM 0 HZ2 TRP A 34 4.169 5.438 7.125 1.00 3.22 H new ATOM 0 HZ3 TRP A 34 4.361 7.485 10.880 1.00 21.43 H new ATOM 0 HH2 TRP A 34 4.163 5.402 9.635 1.00 24.20 H new