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 -23.761 -1.352 -1.185 1.00 72.41 N ATOM 28 CA GLY A 3 -22.811 -2.271 -1.788 1.00 2.22 C ATOM 29 C GLY A 3 -21.806 -1.523 -2.665 1.00 71.24 C ATOM 30 O GLY A 3 -20.634 -1.892 -2.725 1.00 34.21 O ATOM 0 HA2 GLY A 3 -22.282 -2.817 -1.007 1.00 2.22 H new ATOM 0 HA3 GLY A 3 -23.344 -3.009 -2.388 1.00 2.22 H new ATOM 34 N ALA A 4 -22.300 -0.487 -3.326 1.00 41.41 N ATOM 35 CA ALA A 4 -21.460 0.316 -4.197 1.00 72.25 C ATOM 36 C ALA A 4 -20.451 1.096 -3.351 1.00 4.30 C ATOM 37 O ALA A 4 -19.313 1.302 -3.768 1.00 42.51 O ATOM 38 CB ALA A 4 -22.337 1.234 -5.050 1.00 25.33 C ATOM 0 H ALA A 4 -23.273 -0.185 -3.276 1.00 41.41 H new ATOM 0 HA ALA A 4 -20.896 -0.322 -4.878 1.00 72.25 H new ATOM 0 HB1 ALA A 4 -21.706 1.836 -5.703 1.00 25.33 H new ATOM 0 HB2 ALA A 4 -23.014 0.631 -5.655 1.00 25.33 H new ATOM 0 HB3 ALA A 4 -22.917 1.890 -4.401 1.00 25.33 H new ATOM 44 N LEU A 5 -20.907 1.508 -2.177 1.00 4.22 N ATOM 45 CA LEU A 5 -20.060 2.261 -1.268 1.00 51.31 C ATOM 46 C LEU A 5 -18.985 1.334 -0.694 1.00 3.02 C ATOM 47 O LEU A 5 -17.867 1.768 -0.424 1.00 44.53 O ATOM 48 CB LEU A 5 -20.905 2.957 -0.199 1.00 71.33 C ATOM 49 CG LEU A 5 -20.560 4.421 0.080 1.00 63.10 C ATOM 50 CD1 LEU A 5 -21.420 5.359 -0.769 1.00 13.03 C ATOM 51 CD2 LEU A 5 -20.671 4.736 1.573 1.00 43.13 C ATOM 0 H LEU A 5 -21.852 1.335 -1.835 1.00 4.22 H new ATOM 0 HA LEU A 5 -19.543 3.059 -1.802 1.00 51.31 H new ATOM 0 HB2 LEU A 5 -21.952 2.902 -0.498 1.00 71.33 H new ATOM 0 HB3 LEU A 5 -20.810 2.398 0.732 1.00 71.33 H new ATOM 0 HG LEU A 5 -19.522 4.587 -0.208 1.00 63.10 H new ATOM 0 HD11 LEU A 5 -21.154 6.393 -0.551 1.00 13.03 H new ATOM 0 HD12 LEU A 5 -21.247 5.155 -1.826 1.00 13.03 H new ATOM 0 HD13 LEU A 5 -22.473 5.198 -0.536 1.00 13.03 H new ATOM 0 HD21 LEU A 5 -20.420 5.783 1.744 1.00 43.13 H new ATOM 0 HD22 LEU A 5 -21.690 4.547 1.910 1.00 43.13 H new ATOM 0 HD23 LEU A 5 -19.981 4.102 2.131 1.00 43.13 H new ATOM 63 N PHE A 6 -19.364 0.075 -0.525 1.00 34.44 N ATOM 64 CA PHE A 6 -18.447 -0.916 0.012 1.00 31.31 C ATOM 65 C PHE A 6 -17.357 -1.262 -1.005 1.00 30.24 C ATOM 66 O PHE A 6 -16.174 -1.274 -0.670 1.00 72.55 O ATOM 67 CB PHE A 6 -19.269 -2.171 0.307 1.00 1.50 C ATOM 68 CG PHE A 6 -18.444 -3.345 0.839 1.00 42.05 C ATOM 69 CD1 PHE A 6 -18.030 -4.325 -0.009 1.00 34.15 C ATOM 70 CD2 PHE A 6 -18.124 -3.409 2.160 1.00 72.52 C ATOM 71 CE1 PHE A 6 -17.264 -5.414 0.484 1.00 11.13 C ATOM 72 CE2 PHE A 6 -17.358 -4.498 2.653 1.00 61.34 C ATOM 73 CZ PHE A 6 -16.944 -5.477 1.805 1.00 65.44 C ATOM 0 H PHE A 6 -20.293 -0.281 -0.750 1.00 34.44 H new ATOM 0 HA PHE A 6 -17.961 -0.528 0.907 1.00 31.31 H new ATOM 0 HB2 PHE A 6 -20.042 -1.924 1.035 1.00 1.50 H new ATOM 0 HB3 PHE A 6 -19.778 -2.482 -0.605 1.00 1.50 H new ATOM 0 HD1 PHE A 6 -18.284 -4.275 -1.057 1.00 34.15 H new ATOM 0 HD2 PHE A 6 -18.453 -2.631 2.834 1.00 72.52 H new ATOM 0 HE1 PHE A 6 -16.935 -6.192 -0.189 1.00 11.13 H new ATOM 0 HE2 PHE A 6 -17.104 -4.549 3.702 1.00 61.34 H new ATOM 0 HZ PHE A 6 -16.361 -6.305 2.180 1.00 65.44 H new ATOM 83 N LEU A 7 -17.796 -1.535 -2.224 1.00 73.34 N ATOM 84 CA LEU A 7 -16.873 -1.880 -3.292 1.00 64.55 C ATOM 85 C LEU A 7 -15.881 -0.732 -3.494 1.00 63.32 C ATOM 86 O LEU A 7 -14.681 -0.962 -3.639 1.00 33.33 O ATOM 87 CB LEU A 7 -17.639 -2.261 -4.561 1.00 50.03 C ATOM 88 CG LEU A 7 -17.621 -3.745 -4.934 1.00 42.03 C ATOM 89 CD1 LEU A 7 -16.187 -4.249 -5.113 1.00 62.00 C ATOM 90 CD2 LEU A 7 -18.397 -4.577 -3.911 1.00 24.03 C ATOM 0 H LEU A 7 -18.779 -1.524 -2.496 1.00 73.34 H new ATOM 0 HA LEU A 7 -16.291 -2.761 -3.022 1.00 64.55 H new ATOM 0 HB2 LEU A 7 -18.677 -1.949 -4.443 1.00 50.03 H new ATOM 0 HB3 LEU A 7 -17.228 -1.692 -5.395 1.00 50.03 H new ATOM 0 HG LEU A 7 -18.125 -3.862 -5.893 1.00 42.03 H new ATOM 0 HD11 LEU A 7 -16.203 -5.306 -5.378 1.00 62.00 H new ATOM 0 HD12 LEU A 7 -15.699 -3.684 -5.907 1.00 62.00 H new ATOM 0 HD13 LEU A 7 -15.636 -4.117 -4.182 1.00 62.00 H new ATOM 0 HD21 LEU A 7 -18.369 -5.628 -4.200 1.00 24.03 H new ATOM 0 HD22 LEU A 7 -17.944 -4.459 -2.927 1.00 24.03 H new ATOM 0 HD23 LEU A 7 -19.432 -4.238 -3.877 1.00 24.03 H new ATOM 102 N GLY A 8 -16.419 0.478 -3.498 1.00 11.15 N ATOM 103 CA GLY A 8 -15.597 1.663 -3.680 1.00 60.25 C ATOM 104 C GLY A 8 -14.725 1.919 -2.449 1.00 62.13 C ATOM 105 O GLY A 8 -13.793 2.719 -2.501 1.00 13.14 O ATOM 0 H GLY A 8 -17.415 0.664 -3.378 1.00 11.15 H new ATOM 0 HA2 GLY A 8 -14.964 1.540 -4.559 1.00 60.25 H new ATOM 0 HA3 GLY A 8 -16.235 2.528 -3.865 1.00 60.25 H new ATOM 109 N PHE A 9 -15.058 1.223 -1.372 1.00 65.44 N ATOM 110 CA PHE A 9 -14.317 1.365 -0.130 1.00 61.42 C ATOM 111 C PHE A 9 -13.030 0.538 -0.162 1.00 62.34 C ATOM 112 O PHE A 9 -12.046 0.888 0.487 1.00 21.45 O ATOM 113 CB PHE A 9 -15.218 0.843 0.990 1.00 52.21 C ATOM 114 CG PHE A 9 -15.334 1.789 2.187 1.00 32.43 C ATOM 115 CD1 PHE A 9 -16.311 2.735 2.213 1.00 21.03 C ATOM 116 CD2 PHE A 9 -14.461 1.685 3.224 1.00 60.15 C ATOM 117 CE1 PHE A 9 -16.420 3.614 3.324 1.00 44.14 C ATOM 118 CE2 PHE A 9 -14.569 2.564 4.335 1.00 42.13 C ATOM 119 CZ PHE A 9 -15.547 3.509 4.360 1.00 54.52 C ATOM 0 H PHE A 9 -15.831 0.559 -1.334 1.00 65.44 H new ATOM 0 HA PHE A 9 -14.042 2.409 0.023 1.00 61.42 H new ATOM 0 HB2 PHE A 9 -16.214 0.661 0.586 1.00 52.21 H new ATOM 0 HB3 PHE A 9 -14.833 -0.117 1.334 1.00 52.21 H new ATOM 0 HD1 PHE A 9 -17.004 2.818 1.389 1.00 21.03 H new ATOM 0 HD2 PHE A 9 -13.685 0.934 3.203 1.00 60.15 H new ATOM 0 HE1 PHE A 9 -17.196 4.365 3.345 1.00 44.14 H new ATOM 0 HE2 PHE A 9 -13.875 2.482 5.159 1.00 42.13 H new ATOM 0 HZ PHE A 9 -15.630 4.177 5.205 1.00 54.52 H new ATOM 129 N LEU A 10 -13.080 -0.545 -0.924 1.00 72.43 N ATOM 130 CA LEU A 10 -11.931 -1.425 -1.050 1.00 73.14 C ATOM 131 C LEU A 10 -10.756 -0.643 -1.641 1.00 23.20 C ATOM 132 O LEU A 10 -9.598 -0.972 -1.392 1.00 73.31 O ATOM 133 CB LEU A 10 -12.299 -2.677 -1.848 1.00 45.21 C ATOM 134 CG LEU A 10 -13.627 -3.341 -1.478 1.00 24.22 C ATOM 135 CD1 LEU A 10 -13.784 -4.687 -2.189 1.00 30.02 C ATOM 136 CD2 LEU A 10 -13.771 -3.474 0.039 1.00 62.25 C ATOM 0 H LEU A 10 -13.898 -0.833 -1.460 1.00 72.43 H new ATOM 0 HA LEU A 10 -11.616 -1.781 -0.069 1.00 73.14 H new ATOM 0 HB2 LEU A 10 -12.329 -2.414 -2.905 1.00 45.21 H new ATOM 0 HB3 LEU A 10 -11.502 -3.410 -1.724 1.00 45.21 H new ATOM 0 HG LEU A 10 -14.437 -2.698 -1.822 1.00 24.22 H new ATOM 0 HD11 LEU A 10 -14.736 -5.138 -1.909 1.00 30.02 H new ATOM 0 HD12 LEU A 10 -13.759 -4.534 -3.268 1.00 30.02 H new ATOM 0 HD13 LEU A 10 -12.969 -5.350 -1.898 1.00 30.02 H new ATOM 0 HD21 LEU A 10 -14.724 -3.949 0.274 1.00 62.25 H new ATOM 0 HD22 LEU A 10 -12.956 -4.083 0.430 1.00 62.25 H new ATOM 0 HD23 LEU A 10 -13.736 -2.485 0.496 1.00 62.25 H new ATOM 148 N GLY A 11 -11.096 0.378 -2.415 1.00 34.15 N ATOM 149 CA GLY A 11 -10.085 1.210 -3.044 1.00 0.31 C ATOM 150 C GLY A 11 -9.161 1.836 -1.997 1.00 40.12 C ATOM 151 O GLY A 11 -7.964 1.994 -2.235 1.00 63.10 O ATOM 0 H GLY A 11 -12.058 0.647 -2.620 1.00 34.15 H new ATOM 0 HA2 GLY A 11 -9.498 0.611 -3.741 1.00 0.31 H new ATOM 0 HA3 GLY A 11 -10.566 1.996 -3.626 1.00 0.31 H new ATOM 155 N ALA A 12 -9.751 2.175 -0.860 1.00 34.53 N ATOM 156 CA ALA A 12 -8.995 2.780 0.224 1.00 34.44 C ATOM 157 C ALA A 12 -8.305 1.681 1.034 1.00 41.20 C ATOM 158 O ALA A 12 -7.420 1.963 1.840 1.00 1.01 O ATOM 159 CB ALA A 12 -9.929 3.637 1.081 1.00 31.12 C ATOM 0 H ALA A 12 -10.744 2.042 -0.666 1.00 34.53 H new ATOM 0 HA ALA A 12 -8.219 3.437 -0.169 1.00 34.44 H new ATOM 0 HB1 ALA A 12 -9.362 4.091 1.894 1.00 31.12 H new ATOM 0 HB2 ALA A 12 -10.371 4.420 0.465 1.00 31.12 H new ATOM 0 HB3 ALA A 12 -10.720 3.011 1.495 1.00 31.12 H new ATOM 165 N ALA A 13 -8.736 0.452 0.791 1.00 5.42 N ATOM 166 CA ALA A 13 -8.170 -0.691 1.488 1.00 33.45 C ATOM 167 C ALA A 13 -6.907 -1.154 0.759 1.00 24.53 C ATOM 168 O ALA A 13 -6.180 -2.013 1.254 1.00 61.35 O ATOM 169 CB ALA A 13 -9.222 -1.797 1.593 1.00 72.01 C ATOM 0 H ALA A 13 -9.470 0.222 0.121 1.00 5.42 H new ATOM 0 HA ALA A 13 -7.882 -0.417 2.503 1.00 33.45 H new ATOM 0 HB1 ALA A 13 -8.798 -2.654 2.116 1.00 72.01 H new ATOM 0 HB2 ALA A 13 -10.086 -1.426 2.145 1.00 72.01 H new ATOM 0 HB3 ALA A 13 -9.533 -2.099 0.593 1.00 72.01 H new ATOM 357 N LEU A 25 2.783 -7.478 15.328 1.00 70.23 N ATOM 358 CA LEU A 25 2.277 -8.753 15.805 1.00 24.24 C ATOM 359 C LEU A 25 2.144 -9.718 14.625 1.00 1.24 C ATOM 360 O LEU A 25 2.495 -10.892 14.736 1.00 53.24 O ATOM 361 CB LEU A 25 0.977 -8.555 16.587 1.00 52.03 C ATOM 362 CG LEU A 25 0.926 -9.192 17.977 1.00 54.42 C ATOM 363 CD1 LEU A 25 1.053 -8.130 19.072 1.00 24.33 C ATOM 364 CD2 LEU A 25 -0.334 -10.042 18.146 1.00 21.30 C ATOM 0 HA LEU A 25 2.979 -9.203 16.507 1.00 24.24 H new ATOM 0 HB2 LEU A 25 0.800 -7.485 16.693 1.00 52.03 H new ATOM 0 HB3 LEU A 25 0.155 -8.957 15.995 1.00 52.03 H new ATOM 0 HG LEU A 25 1.780 -9.861 18.077 1.00 54.42 H new ATOM 0 HD11 LEU A 25 1.014 -8.609 20.050 1.00 24.33 H new ATOM 0 HD12 LEU A 25 2.003 -7.606 18.962 1.00 24.33 H new ATOM 0 HD13 LEU A 25 0.233 -7.417 18.984 1.00 24.33 H new ATOM 0 HD21 LEU A 25 -0.345 -10.483 19.143 1.00 21.30 H new ATOM 0 HD22 LEU A 25 -1.216 -9.415 18.017 1.00 21.30 H new ATOM 0 HD23 LEU A 25 -0.341 -10.835 17.398 1.00 21.30 H new ATOM 376 N GLU A 26 1.635 -9.188 13.523 1.00 10.43 N ATOM 377 CA GLU A 26 1.451 -9.988 12.324 1.00 61.33 C ATOM 378 C GLU A 26 2.785 -10.168 11.596 1.00 31.34 C ATOM 379 O GLU A 26 2.966 -11.131 10.853 1.00 1.00 O ATOM 380 CB GLU A 26 0.403 -9.362 11.402 1.00 35.21 C ATOM 381 CG GLU A 26 -0.904 -10.155 11.439 1.00 60.11 C ATOM 382 CD GLU A 26 -1.148 -10.871 10.109 1.00 23.40 C ATOM 383 OE1 GLU A 26 -0.464 -11.860 9.802 1.00 25.34 O ATOM 384 OE2 GLU A 26 -2.087 -10.368 9.382 1.00 31.31 O ATOM 0 H GLU A 26 1.344 -8.214 13.435 1.00 10.43 H new ATOM 0 HA GLU A 26 1.085 -10.971 12.620 1.00 61.33 H new ATOM 0 HB2 GLU A 26 0.216 -8.332 11.705 1.00 35.21 H new ATOM 0 HB3 GLU A 26 0.784 -9.330 10.381 1.00 35.21 H new ATOM 0 HG2 GLU A 26 -0.868 -10.885 12.248 1.00 60.11 H new ATOM 0 HG3 GLU A 26 -1.735 -9.483 11.652 1.00 60.11 H new ATOM 392 N LEU A 27 3.684 -9.223 11.833 1.00 2.34 N ATOM 393 CA LEU A 27 4.996 -9.265 11.209 1.00 2.34 C ATOM 394 C LEU A 27 5.711 -10.554 11.621 1.00 23.22 C ATOM 395 O LEU A 27 6.345 -11.207 10.794 1.00 73.10 O ATOM 396 CB LEU A 27 5.783 -7.994 11.534 1.00 72.43 C ATOM 397 CG LEU A 27 6.961 -7.681 10.609 1.00 23.22 C ATOM 398 CD1 LEU A 27 7.094 -6.174 10.381 1.00 4.11 C ATOM 399 CD2 LEU A 27 8.256 -8.296 11.142 1.00 44.24 C ATOM 0 H LEU A 27 3.530 -8.424 12.448 1.00 2.34 H new ATOM 0 HA LEU A 27 4.902 -9.286 10.123 1.00 2.34 H new ATOM 0 HB2 LEU A 27 5.095 -7.149 11.513 1.00 72.43 H new ATOM 0 HB3 LEU A 27 6.159 -8.074 12.554 1.00 72.43 H new ATOM 0 HG LEU A 27 6.763 -8.137 9.639 1.00 23.22 H new ATOM 0 HD11 LEU A 27 7.939 -5.979 9.720 1.00 4.11 H new ATOM 0 HD12 LEU A 27 6.181 -5.793 9.924 1.00 4.11 H new ATOM 0 HD13 LEU A 27 7.258 -5.675 11.336 1.00 4.11 H new ATOM 0 HD21 LEU A 27 9.077 -8.058 10.466 1.00 44.24 H new ATOM 0 HD22 LEU A 27 8.471 -7.891 12.131 1.00 44.24 H new ATOM 0 HD23 LEU A 27 8.144 -9.378 11.210 1.00 44.24 H new ATOM 411 N ASP A 28 5.583 -10.881 12.898 1.00 4.22 N ATOM 412 CA ASP A 28 6.209 -12.081 13.429 1.00 11.25 C ATOM 413 C ASP A 28 5.310 -13.286 13.151 1.00 3.12 C ATOM 414 O ASP A 28 5.800 -14.393 12.930 1.00 30.33 O ATOM 415 CB ASP A 28 6.404 -11.976 14.944 1.00 75.42 C ATOM 416 CG ASP A 28 5.337 -12.680 15.783 1.00 4.45 C ATOM 417 OD1 ASP A 28 5.516 -13.831 16.210 1.00 32.24 O ATOM 418 OD2 ASP A 28 4.269 -11.989 15.999 1.00 22.34 O ATOM 0 H ASP A 28 5.056 -10.337 13.581 1.00 4.22 H new ATOM 0 HA ASP A 28 7.180 -12.196 12.947 1.00 11.25 H new ATOM 0 HB2 ASP A 28 7.379 -12.392 15.199 1.00 75.42 H new ATOM 0 HB3 ASP A 28 6.425 -10.922 15.220 1.00 75.42 H new ATOM 424 N LYS A 29 4.009 -13.032 13.170 1.00 53.10 N ATOM 425 CA LYS A 29 3.037 -14.083 12.923 1.00 30.45 C ATOM 426 C LYS A 29 3.289 -14.689 11.542 1.00 24.40 C ATOM 427 O LYS A 29 3.203 -15.904 11.367 1.00 54.51 O ATOM 428 CB LYS A 29 1.615 -13.552 13.112 1.00 62.32 C ATOM 429 CG LYS A 29 0.919 -13.357 11.763 1.00 63.53 C ATOM 430 CD LYS A 29 0.520 -14.701 11.152 1.00 42.52 C ATOM 431 CE LYS A 29 -1.002 -14.849 11.097 1.00 41.33 C ATOM 432 NZ LYS A 29 -1.511 -15.436 12.357 1.00 65.31 N ATOM 0 H LYS A 29 3.606 -12.113 13.353 1.00 53.10 H new ATOM 0 HA LYS A 29 3.151 -14.887 13.650 1.00 30.45 H new ATOM 0 HB2 LYS A 29 1.041 -14.248 13.724 1.00 62.32 H new ATOM 0 HB3 LYS A 29 1.645 -12.605 13.650 1.00 62.32 H new ATOM 0 HG2 LYS A 29 0.033 -12.736 11.893 1.00 63.53 H new ATOM 0 HG3 LYS A 29 1.583 -12.826 11.081 1.00 63.53 H new ATOM 0 HD2 LYS A 29 0.933 -14.785 10.147 1.00 42.52 H new ATOM 0 HD3 LYS A 29 0.947 -15.513 11.741 1.00 42.52 H new ATOM 0 HE2 LYS A 29 -1.462 -13.875 10.930 1.00 41.33 H new ATOM 0 HE3 LYS A 29 -1.282 -15.482 10.255 1.00 41.33 H new ATOM 0 HZ1 LYS A 29 -2.545 -15.530 12.303 1.00 65.31 H new ATOM 0 HZ2 LYS A 29 -1.085 -16.374 12.500 1.00 65.31 H new ATOM 0 HZ3 LYS A 29 -1.260 -14.817 13.154 1.00 65.31 H new ATOM 445 N TRP A 30 3.596 -13.816 10.593 1.00 4.13 N ATOM 446 CA TRP A 30 3.861 -14.250 9.233 1.00 21.33 C ATOM 447 C TRP A 30 5.338 -14.635 9.138 1.00 43.44 C ATOM 448 O TRP A 30 5.670 -15.729 8.681 1.00 52.32 O ATOM 449 CB TRP A 30 3.458 -13.172 8.225 1.00 73.04 C ATOM 450 CG TRP A 30 4.525 -12.097 8.004 1.00 54.53 C ATOM 451 CD1 TRP A 30 4.493 -10.812 8.384 1.00 41.11 C ATOM 452 CD2 TRP A 30 5.793 -12.268 7.335 1.00 50.11 C ATOM 453 NE1 TRP A 30 5.641 -10.145 8.009 1.00 32.44 N ATOM 454 CE2 TRP A 30 6.456 -11.058 7.351 1.00 54.33 C ATOM 455 CE3 TRP A 30 6.359 -13.407 6.736 1.00 0.51 C ATOM 456 CZ2 TRP A 30 7.722 -10.871 6.783 1.00 51.25 C ATOM 457 CZ3 TRP A 30 7.624 -13.203 6.173 1.00 61.14 C ATOM 458 CH2 TRP A 30 8.307 -11.992 6.181 1.00 21.04 C ATOM 0 H TRP A 30 3.667 -12.809 10.740 1.00 4.13 H new ATOM 0 HA TRP A 30 3.258 -15.123 8.983 1.00 21.33 H new ATOM 0 HB2 TRP A 30 3.233 -13.648 7.270 1.00 73.04 H new ATOM 0 HB3 TRP A 30 2.540 -12.694 8.567 1.00 73.04 H new ATOM 0 HD1 TRP A 30 3.672 -10.356 8.917 1.00 41.11 H new ATOM 0 HE1 TRP A 30 5.853 -9.162 8.183 1.00 32.44 H new ATOM 0 HE3 TRP A 30 5.858 -14.363 6.712 1.00 0.51 H new ATOM 0 HZ2 TRP A 30 8.221 -9.913 6.808 1.00 51.25 H new ATOM 0 HZ3 TRP A 30 8.104 -14.046 5.699 1.00 61.14 H new ATOM 0 HH2 TRP A 30 9.283 -11.916 5.725 1.00 21.04 H new ATOM 469 N ALA A 31 6.185 -13.718 9.578 1.00 14.33 N ATOM 470 CA ALA A 31 7.620 -13.947 9.550 1.00 45.10 C ATOM 471 C ALA A 31 7.939 -15.243 10.299 1.00 23.40 C ATOM 472 O ALA A 31 9.004 -15.829 10.107 1.00 32.40 O ATOM 473 CB ALA A 31 8.343 -12.738 10.145 1.00 73.14 C ATOM 0 H ALA A 31 5.905 -12.813 9.957 1.00 14.33 H new ATOM 0 HA ALA A 31 7.970 -14.063 8.524 1.00 45.10 H new ATOM 0 HB1 ALA A 31 9.419 -12.911 10.124 1.00 73.14 H new ATOM 0 HB2 ALA A 31 8.107 -11.849 9.561 1.00 73.14 H new ATOM 0 HB3 ALA A 31 8.020 -12.592 11.176 1.00 73.14 H new ATOM 479 N SER A 32 6.997 -15.654 11.135 1.00 62.22 N ATOM 480 CA SER A 32 7.164 -16.870 11.912 1.00 12.32 C ATOM 481 C SER A 32 7.469 -18.048 10.984 1.00 35.31 C ATOM 482 O SER A 32 8.159 -18.988 11.375 1.00 23.23 O ATOM 483 CB SER A 32 5.919 -17.164 12.750 1.00 10.14 C ATOM 484 OG SER A 32 5.509 -18.524 12.639 1.00 20.34 O ATOM 0 H SER A 32 6.115 -15.166 11.291 1.00 62.22 H new ATOM 0 HA SER A 32 8.002 -16.726 12.594 1.00 12.32 H new ATOM 0 HB2 SER A 32 6.122 -16.931 13.795 1.00 10.14 H new ATOM 0 HB3 SER A 32 5.105 -16.513 12.431 1.00 10.14 H new ATOM 0 HG SER A 32 4.712 -18.671 13.190 1.00 20.34 H new ATOM 490 N LEU A 33 6.940 -17.957 9.772 1.00 31.31 N ATOM 491 CA LEU A 33 7.147 -19.002 8.785 1.00 72.12 C ATOM 492 C LEU A 33 8.627 -19.390 8.761 1.00 14.50 C ATOM 493 O LEU A 33 8.965 -20.555 8.557 1.00 63.32 O ATOM 494 CB LEU A 33 6.603 -18.569 7.423 1.00 31.21 C ATOM 495 CG LEU A 33 7.650 -18.228 6.360 1.00 63.40 C ATOM 496 CD1 LEU A 33 7.016 -18.155 4.970 1.00 45.14 C ATOM 497 CD2 LEU A 33 8.396 -16.941 6.718 1.00 63.32 C ATOM 0 H LEU A 33 6.368 -17.175 9.452 1.00 31.31 H new ATOM 0 HA LEU A 33 6.587 -19.897 9.056 1.00 72.12 H new ATOM 0 HB2 LEU A 33 5.969 -19.367 7.037 1.00 31.21 H new ATOM 0 HB3 LEU A 33 5.965 -17.697 7.569 1.00 31.21 H new ATOM 0 HG LEU A 33 8.387 -19.031 6.336 1.00 63.40 H new ATOM 0 HD11 LEU A 33 7.781 -17.911 4.233 1.00 45.14 H new ATOM 0 HD12 LEU A 33 6.568 -19.118 4.723 1.00 45.14 H new ATOM 0 HD13 LEU A 33 6.246 -17.384 4.962 1.00 45.14 H new ATOM 0 HD21 LEU A 33 9.134 -16.722 5.946 1.00 63.32 H new ATOM 0 HD22 LEU A 33 7.687 -16.116 6.787 1.00 63.32 H new ATOM 0 HD23 LEU A 33 8.900 -17.067 7.676 1.00 63.32 H new ATOM 509 N TRP A 34 9.471 -18.390 8.974 1.00 63.24 N ATOM 510 CA TRP A 34 10.907 -18.611 8.979 1.00 60.14 C ATOM 511 C TRP A 34 11.222 -19.639 10.067 1.00 54.33 C ATOM 512 O TRP A 34 11.668 -20.746 9.770 1.00 10.41 O ATOM 513 CB TRP A 34 11.664 -17.295 9.162 1.00 32.14 C ATOM 514 CG TRP A 34 11.483 -16.307 8.007 1.00 74.23 C ATOM 515 CD1 TRP A 34 10.980 -15.066 8.054 1.00 51.12 C ATOM 516 CD2 TRP A 34 11.827 -16.530 6.623 1.00 54.42 C ATOM 517 NE1 TRP A 34 10.975 -14.475 6.807 1.00 23.02 N ATOM 518 CE2 TRP A 34 11.506 -15.394 5.910 1.00 71.54 C ATOM 519 CE3 TRP A 34 12.391 -17.655 5.996 1.00 72.22 C ATOM 520 CZ2 TRP A 34 11.711 -15.271 4.530 1.00 60.10 C ATOM 521 CZ3 TRP A 34 12.590 -17.516 4.616 1.00 0.22 C ATOM 522 CH2 TRP A 34 12.273 -16.379 3.883 1.00 5.15 C ATOM 0 H TRP A 34 9.187 -17.425 9.144 1.00 63.24 H new ATOM 0 HA TRP A 34 11.240 -19.006 8.019 1.00 60.14 H new ATOM 0 HB2 TRP A 34 11.332 -16.822 10.086 1.00 32.14 H new ATOM 0 HB3 TRP A 34 12.726 -17.512 9.278 1.00 32.14 H new ATOM 0 HD1 TRP A 34 10.623 -14.588 8.955 1.00 51.12 H new ATOM 0 HE1 TRP A 34 10.643 -13.537 6.585 1.00 23.02 H new ATOM 0 HE3 TRP A 34 12.650 -18.554 6.535 1.00 72.22 H new ATOM 0 HZ2 TRP A 34 11.450 -14.371 3.994 1.00 60.10 H new ATOM 0 HZ3 TRP A 34 13.020 -18.352 4.084 1.00 0.22 H new ATOM 0 HH2 TRP A 34 12.459 -16.350 2.820 1.00 5.15 H new