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 -23.880 -1.195 -2.079 1.00 64.53 N ATOM 28 CA GLY A 3 -22.797 -2.089 -2.450 1.00 62.34 C ATOM 29 C GLY A 3 -21.676 -1.328 -3.161 1.00 51.31 C ATOM 30 O GLY A 3 -20.502 -1.665 -3.013 1.00 40.44 O ATOM 0 HA2 GLY A 3 -22.402 -2.577 -1.559 1.00 62.34 H new ATOM 0 HA3 GLY A 3 -23.177 -2.876 -3.102 1.00 62.34 H new ATOM 34 N ALA A 4 -22.078 -0.317 -3.917 1.00 34.13 N ATOM 35 CA ALA A 4 -21.122 0.494 -4.651 1.00 3.04 C ATOM 36 C ALA A 4 -20.215 1.228 -3.661 1.00 4.21 C ATOM 37 O ALA A 4 -19.061 1.521 -3.971 1.00 10.01 O ATOM 38 CB ALA A 4 -21.873 1.454 -5.577 1.00 50.24 C ATOM 0 H ALA A 4 -23.053 -0.041 -4.037 1.00 34.13 H new ATOM 0 HA ALA A 4 -20.487 -0.133 -5.276 1.00 3.04 H new ATOM 0 HB1 ALA A 4 -21.156 2.063 -6.128 1.00 50.24 H new ATOM 0 HB2 ALA A 4 -22.479 0.882 -6.279 1.00 50.24 H new ATOM 0 HB3 ALA A 4 -22.519 2.101 -4.984 1.00 50.24 H new ATOM 44 N LEU A 5 -20.771 1.504 -2.491 1.00 3.23 N ATOM 45 CA LEU A 5 -20.027 2.198 -1.454 1.00 31.54 C ATOM 46 C LEU A 5 -19.029 1.231 -0.815 1.00 35.23 C ATOM 47 O LEU A 5 -17.921 1.625 -0.455 1.00 41.34 O ATOM 48 CB LEU A 5 -20.984 2.846 -0.450 1.00 33.13 C ATOM 49 CG LEU A 5 -20.575 4.224 0.072 1.00 4.34 C ATOM 50 CD1 LEU A 5 -20.757 5.295 -1.006 1.00 23.40 C ATOM 51 CD2 LEU A 5 -21.331 4.570 1.356 1.00 63.03 C ATOM 0 H LEU A 5 -21.728 1.260 -2.238 1.00 3.23 H new ATOM 0 HA LEU A 5 -19.449 3.017 -1.883 1.00 31.54 H new ATOM 0 HB2 LEU A 5 -21.965 2.933 -0.917 1.00 33.13 H new ATOM 0 HB3 LEU A 5 -21.095 2.175 0.402 1.00 33.13 H new ATOM 0 HG LEU A 5 -19.514 4.194 0.321 1.00 4.34 H new ATOM 0 HD11 LEU A 5 -20.459 6.265 -0.609 1.00 23.40 H new ATOM 0 HD12 LEU A 5 -20.138 5.051 -1.870 1.00 23.40 H new ATOM 0 HD13 LEU A 5 -21.804 5.333 -1.308 1.00 23.40 H new ATOM 0 HD21 LEU A 5 -21.022 5.555 1.706 1.00 63.03 H new ATOM 0 HD22 LEU A 5 -22.403 4.576 1.157 1.00 63.03 H new ATOM 0 HD23 LEU A 5 -21.108 3.826 2.121 1.00 63.03 H new ATOM 63 N PHE A 6 -19.457 -0.018 -0.694 1.00 13.50 N ATOM 64 CA PHE A 6 -18.614 -1.044 -0.106 1.00 54.33 C ATOM 65 C PHE A 6 -17.427 -1.367 -1.016 1.00 34.14 C ATOM 66 O PHE A 6 -16.291 -1.463 -0.551 1.00 3.45 O ATOM 67 CB PHE A 6 -19.477 -2.297 0.051 1.00 4.23 C ATOM 68 CG PHE A 6 -18.828 -3.400 0.890 1.00 15.42 C ATOM 69 CD1 PHE A 6 -18.085 -4.366 0.285 1.00 21.24 C ATOM 70 CD2 PHE A 6 -18.993 -3.414 2.239 1.00 33.20 C ATOM 71 CE1 PHE A 6 -17.483 -5.389 1.063 1.00 73.55 C ATOM 72 CE2 PHE A 6 -18.390 -4.437 3.017 1.00 23.52 C ATOM 73 CZ PHE A 6 -17.648 -5.403 2.413 1.00 31.04 C ATOM 0 H PHE A 6 -20.377 -0.342 -0.993 1.00 13.50 H new ATOM 0 HA PHE A 6 -18.221 -0.699 0.850 1.00 54.33 H new ATOM 0 HB2 PHE A 6 -20.426 -2.017 0.509 1.00 4.23 H new ATOM 0 HB3 PHE A 6 -19.706 -2.694 -0.938 1.00 4.23 H new ATOM 0 HD1 PHE A 6 -17.953 -4.354 -0.787 1.00 21.24 H new ATOM 0 HD2 PHE A 6 -19.583 -2.647 2.719 1.00 33.20 H new ATOM 0 HE1 PHE A 6 -16.894 -6.156 0.583 1.00 73.55 H new ATOM 0 HE2 PHE A 6 -18.521 -4.448 4.089 1.00 23.52 H new ATOM 0 HZ PHE A 6 -17.190 -6.181 3.005 1.00 31.04 H new ATOM 83 N LEU A 7 -17.730 -1.528 -2.295 1.00 41.44 N ATOM 84 CA LEU A 7 -16.702 -1.838 -3.275 1.00 32.50 C ATOM 85 C LEU A 7 -15.720 -0.669 -3.366 1.00 61.14 C ATOM 86 O LEU A 7 -14.509 -0.874 -3.431 1.00 73.32 O ATOM 87 CB LEU A 7 -17.336 -2.215 -4.615 1.00 44.33 C ATOM 88 CG LEU A 7 -17.553 -3.710 -4.860 1.00 55.45 C ATOM 89 CD1 LEU A 7 -16.217 -4.457 -4.895 1.00 31.43 C ATOM 90 CD2 LEU A 7 -18.514 -4.300 -3.827 1.00 14.31 C ATOM 0 H LEU A 7 -18.673 -1.450 -2.676 1.00 41.44 H new ATOM 0 HA LEU A 7 -16.129 -2.711 -2.963 1.00 32.50 H new ATOM 0 HB2 LEU A 7 -18.299 -1.711 -4.693 1.00 44.33 H new ATOM 0 HB3 LEU A 7 -16.707 -1.824 -5.414 1.00 44.33 H new ATOM 0 HG LEU A 7 -18.018 -3.834 -5.838 1.00 55.45 H new ATOM 0 HD11 LEU A 7 -16.398 -5.518 -5.070 1.00 31.43 H new ATOM 0 HD12 LEU A 7 -15.597 -4.057 -5.697 1.00 31.43 H new ATOM 0 HD13 LEU A 7 -15.704 -4.329 -3.942 1.00 31.43 H new ATOM 0 HD21 LEU A 7 -18.651 -5.363 -4.023 1.00 14.31 H new ATOM 0 HD22 LEU A 7 -18.101 -4.166 -2.827 1.00 14.31 H new ATOM 0 HD23 LEU A 7 -19.476 -3.792 -3.893 1.00 14.31 H new ATOM 102 N GLY A 8 -16.279 0.533 -3.367 1.00 10.42 N ATOM 103 CA GLY A 8 -15.467 1.735 -3.449 1.00 62.11 C ATOM 104 C GLY A 8 -14.651 1.933 -2.170 1.00 51.24 C ATOM 105 O GLY A 8 -13.697 2.710 -2.153 1.00 50.35 O ATOM 0 H GLY A 8 -17.284 0.700 -3.312 1.00 10.42 H new ATOM 0 HA2 GLY A 8 -14.797 1.668 -4.306 1.00 62.11 H new ATOM 0 HA3 GLY A 8 -16.108 2.601 -3.613 1.00 62.11 H new ATOM 109 N PHE A 9 -15.055 1.219 -1.131 1.00 31.43 N ATOM 110 CA PHE A 9 -14.373 1.306 0.149 1.00 61.10 C ATOM 111 C PHE A 9 -13.067 0.509 0.130 1.00 43.21 C ATOM 112 O PHE A 9 -12.080 0.912 0.744 1.00 4.43 O ATOM 113 CB PHE A 9 -15.310 0.702 1.197 1.00 73.11 C ATOM 114 CG PHE A 9 -15.428 1.532 2.477 1.00 21.44 C ATOM 115 CD1 PHE A 9 -14.472 1.436 3.440 1.00 62.42 C ATOM 116 CD2 PHE A 9 -16.488 2.365 2.652 1.00 65.44 C ATOM 117 CE1 PHE A 9 -14.583 2.206 4.628 1.00 72.30 C ATOM 118 CE2 PHE A 9 -16.598 3.135 3.840 1.00 61.32 C ATOM 119 CZ PHE A 9 -15.643 3.039 4.803 1.00 22.32 C ATOM 0 H PHE A 9 -15.847 0.577 -1.149 1.00 31.43 H new ATOM 0 HA PHE A 9 -14.130 2.345 0.371 1.00 61.10 H new ATOM 0 HB2 PHE A 9 -16.301 0.585 0.759 1.00 73.11 H new ATOM 0 HB3 PHE A 9 -14.956 -0.296 1.455 1.00 73.11 H new ATOM 0 HD1 PHE A 9 -13.629 0.775 3.301 1.00 62.42 H new ATOM 0 HD2 PHE A 9 -17.247 2.441 1.887 1.00 65.44 H new ATOM 0 HE1 PHE A 9 -13.825 2.130 5.393 1.00 72.30 H new ATOM 0 HE2 PHE A 9 -17.440 3.797 3.979 1.00 61.32 H new ATOM 0 HZ PHE A 9 -15.726 3.624 5.707 1.00 22.32 H new ATOM 129 N LEU A 10 -13.103 -0.608 -0.581 1.00 33.01 N ATOM 130 CA LEU A 10 -11.935 -1.466 -0.687 1.00 10.50 C ATOM 131 C LEU A 10 -10.786 -0.678 -1.320 1.00 71.13 C ATOM 132 O LEU A 10 -9.626 -1.077 -1.221 1.00 61.21 O ATOM 133 CB LEU A 10 -12.282 -2.754 -1.437 1.00 44.23 C ATOM 134 CG LEU A 10 -13.484 -3.537 -0.903 1.00 54.45 C ATOM 135 CD1 LEU A 10 -13.632 -4.875 -1.630 1.00 51.12 C ATOM 136 CD2 LEU A 10 -13.390 -3.717 0.614 1.00 44.44 C ATOM 0 H LEU A 10 -13.923 -0.939 -1.090 1.00 33.01 H new ATOM 0 HA LEU A 10 -11.602 -1.780 0.302 1.00 10.50 H new ATOM 0 HB2 LEU A 10 -12.471 -2.504 -2.481 1.00 44.23 H new ATOM 0 HB3 LEU A 10 -11.410 -3.408 -1.419 1.00 44.23 H new ATOM 0 HG LEU A 10 -14.386 -2.959 -1.104 1.00 54.45 H new ATOM 0 HD11 LEU A 10 -14.493 -5.412 -1.232 1.00 51.12 H new ATOM 0 HD12 LEU A 10 -13.777 -4.696 -2.695 1.00 51.12 H new ATOM 0 HD13 LEU A 10 -12.732 -5.472 -1.481 1.00 51.12 H new ATOM 0 HD21 LEU A 10 -14.256 -4.276 0.968 1.00 44.44 H new ATOM 0 HD22 LEU A 10 -12.480 -4.264 0.860 1.00 44.44 H new ATOM 0 HD23 LEU A 10 -13.368 -2.739 1.096 1.00 44.44 H new ATOM 148 N GLY A 11 -11.147 0.428 -1.955 1.00 73.21 N ATOM 149 CA GLY A 11 -10.161 1.275 -2.603 1.00 55.22 C ATOM 150 C GLY A 11 -9.222 1.910 -1.573 1.00 2.33 C ATOM 151 O GLY A 11 -8.054 2.161 -1.865 1.00 32.14 O ATOM 0 H GLY A 11 -12.109 0.757 -2.034 1.00 73.21 H new ATOM 0 HA2 GLY A 11 -9.582 0.686 -3.314 1.00 55.22 H new ATOM 0 HA3 GLY A 11 -10.665 2.057 -3.172 1.00 55.22 H new ATOM 155 N ALA A 12 -9.770 2.151 -0.391 1.00 15.45 N ATOM 156 CA ALA A 12 -8.996 2.751 0.682 1.00 51.22 C ATOM 157 C ALA A 12 -8.283 1.650 1.470 1.00 23.25 C ATOM 158 O ALA A 12 -7.507 1.936 2.380 1.00 24.44 O ATOM 159 CB ALA A 12 -9.918 3.596 1.565 1.00 71.11 C ATOM 0 H ALA A 12 -10.740 1.942 -0.153 1.00 15.45 H new ATOM 0 HA ALA A 12 -8.231 3.415 0.278 1.00 51.22 H new ATOM 0 HB1 ALA A 12 -9.338 4.047 2.370 1.00 71.11 H new ATOM 0 HB2 ALA A 12 -10.377 4.382 0.965 1.00 71.11 H new ATOM 0 HB3 ALA A 12 -10.697 2.962 1.989 1.00 71.11 H new ATOM 165 N ALA A 13 -8.572 0.414 1.090 1.00 24.03 N ATOM 166 CA ALA A 13 -7.968 -0.732 1.748 1.00 74.42 C ATOM 167 C ALA A 13 -6.773 -1.217 0.925 1.00 62.31 C ATOM 168 O ALA A 13 -5.866 -1.855 1.458 1.00 22.21 O ATOM 169 CB ALA A 13 -9.023 -1.823 1.944 1.00 12.15 C ATOM 0 H ALA A 13 -9.217 0.181 0.335 1.00 24.03 H new ATOM 0 HA ALA A 13 -7.597 -0.456 2.735 1.00 74.42 H new ATOM 0 HB1 ALA A 13 -8.570 -2.683 2.438 1.00 12.15 H new ATOM 0 HB2 ALA A 13 -9.835 -1.437 2.560 1.00 12.15 H new ATOM 0 HB3 ALA A 13 -9.416 -2.127 0.974 1.00 12.15 H new ATOM 357 N LEU A 25 8.292 4.650 -10.593 1.00 62.24 N ATOM 358 CA LEU A 25 7.755 5.516 -11.629 1.00 42.44 C ATOM 359 C LEU A 25 6.400 6.064 -11.178 1.00 3.34 C ATOM 360 O LEU A 25 6.094 7.234 -11.403 1.00 44.33 O ATOM 361 CB LEU A 25 7.708 4.781 -12.970 1.00 31.51 C ATOM 362 CG LEU A 25 8.015 5.624 -14.208 1.00 15.51 C ATOM 363 CD1 LEU A 25 9.070 4.945 -15.085 1.00 20.45 C ATOM 364 CD2 LEU A 25 6.739 5.939 -14.989 1.00 24.02 C ATOM 0 HA LEU A 25 8.409 6.374 -11.786 1.00 42.44 H new ATOM 0 HB2 LEU A 25 8.417 3.954 -12.933 1.00 31.51 H new ATOM 0 HB3 LEU A 25 6.716 4.346 -13.088 1.00 31.51 H new ATOM 0 HG LEU A 25 8.432 6.575 -13.878 1.00 15.51 H new ATOM 0 HD11 LEU A 25 9.270 5.565 -15.959 1.00 20.45 H new ATOM 0 HD12 LEU A 25 9.989 4.815 -14.514 1.00 20.45 H new ATOM 0 HD13 LEU A 25 8.703 3.971 -15.408 1.00 20.45 H new ATOM 0 HD21 LEU A 25 6.987 6.540 -15.864 1.00 24.02 H new ATOM 0 HD22 LEU A 25 6.269 5.009 -15.308 1.00 24.02 H new ATOM 0 HD23 LEU A 25 6.050 6.494 -14.352 1.00 24.02 H new ATOM 376 N GLU A 26 5.623 5.193 -10.552 1.00 14.24 N ATOM 377 CA GLU A 26 4.308 5.575 -10.069 1.00 11.24 C ATOM 378 C GLU A 26 4.430 6.368 -8.767 1.00 3.21 C ATOM 379 O GLU A 26 3.542 7.147 -8.424 1.00 11.11 O ATOM 380 CB GLU A 26 3.415 4.346 -9.881 1.00 23.40 C ATOM 381 CG GLU A 26 2.061 4.542 -10.567 1.00 61.00 C ATOM 382 CD GLU A 26 0.929 3.947 -9.726 1.00 52.11 C ATOM 383 OE1 GLU A 26 0.197 4.692 -9.058 1.00 71.50 O ATOM 384 OE2 GLU A 26 0.823 2.663 -9.785 1.00 13.53 O ATOM 0 H GLU A 26 5.879 4.223 -10.368 1.00 14.24 H new ATOM 0 HA GLU A 26 3.839 6.214 -10.817 1.00 11.24 H new ATOM 0 HB2 GLU A 26 3.910 3.466 -10.291 1.00 23.40 H new ATOM 0 HB3 GLU A 26 3.264 4.161 -8.817 1.00 23.40 H new ATOM 0 HG2 GLU A 26 1.880 5.605 -10.726 1.00 61.00 H new ATOM 0 HG3 GLU A 26 2.075 4.070 -11.550 1.00 61.00 H new ATOM 392 N LEU A 27 5.538 6.144 -8.076 1.00 34.33 N ATOM 393 CA LEU A 27 5.789 6.828 -6.819 1.00 32.42 C ATOM 394 C LEU A 27 5.764 8.339 -7.053 1.00 61.02 C ATOM 395 O LEU A 27 5.089 9.072 -6.330 1.00 11.23 O ATOM 396 CB LEU A 27 7.087 6.325 -6.184 1.00 2.12 C ATOM 397 CG LEU A 27 7.053 6.108 -4.670 1.00 34.23 C ATOM 398 CD1 LEU A 27 6.712 7.407 -3.938 1.00 63.30 C ATOM 399 CD2 LEU A 27 6.096 4.973 -4.300 1.00 12.34 C ATOM 0 H LEU A 27 6.273 5.498 -8.363 1.00 34.33 H new ATOM 0 HA LEU A 27 5.002 6.603 -6.099 1.00 32.42 H new ATOM 0 HB2 LEU A 27 7.360 5.383 -6.660 1.00 2.12 H new ATOM 0 HB3 LEU A 27 7.879 7.038 -6.411 1.00 2.12 H new ATOM 0 HG LEU A 27 8.049 5.807 -4.345 1.00 34.23 H new ATOM 0 HD11 LEU A 27 6.694 7.225 -2.863 1.00 63.30 H new ATOM 0 HD12 LEU A 27 7.465 8.162 -4.166 1.00 63.30 H new ATOM 0 HD13 LEU A 27 5.733 7.761 -4.262 1.00 63.30 H new ATOM 0 HD21 LEU A 27 6.091 4.840 -3.218 1.00 12.34 H new ATOM 0 HD22 LEU A 27 5.090 5.220 -4.640 1.00 12.34 H new ATOM 0 HD23 LEU A 27 6.424 4.050 -4.778 1.00 12.34 H new ATOM 411 N ASP A 28 6.508 8.762 -8.065 1.00 24.30 N ATOM 412 CA ASP A 28 6.580 10.173 -8.402 1.00 65.20 C ATOM 413 C ASP A 28 5.328 10.570 -9.187 1.00 0.52 C ATOM 414 O ASP A 28 5.023 11.754 -9.319 1.00 21.53 O ATOM 415 CB ASP A 28 7.800 10.469 -9.276 1.00 2.21 C ATOM 416 CG ASP A 28 8.488 11.806 -8.995 1.00 52.25 C ATOM 417 OD1 ASP A 28 8.120 12.529 -8.057 1.00 63.14 O ATOM 418 OD2 ASP A 28 9.454 12.101 -9.797 1.00 53.33 O ATOM 0 H ASP A 28 7.066 8.152 -8.662 1.00 24.30 H new ATOM 0 HA ASP A 28 6.657 10.738 -7.473 1.00 65.20 H new ATOM 0 HB2 ASP A 28 8.527 9.668 -9.142 1.00 2.21 H new ATOM 0 HB3 ASP A 28 7.493 10.448 -10.322 1.00 2.21 H new ATOM 424 N LYS A 29 4.638 9.556 -9.690 1.00 1.22 N ATOM 425 CA LYS A 29 3.426 9.784 -10.459 1.00 40.24 C ATOM 426 C LYS A 29 2.297 10.195 -9.513 1.00 22.11 C ATOM 427 O LYS A 29 1.512 11.089 -9.829 1.00 75.24 O ATOM 428 CB LYS A 29 3.096 8.559 -11.315 1.00 52.45 C ATOM 429 CG LYS A 29 2.213 8.942 -12.504 1.00 51.22 C ATOM 430 CD LYS A 29 0.745 9.040 -12.086 1.00 1.44 C ATOM 431 CE LYS A 29 -0.170 8.435 -13.153 1.00 23.04 C ATOM 432 NZ LYS A 29 -1.460 8.021 -12.556 1.00 0.14 N ATOM 0 H LYS A 29 4.895 8.575 -9.580 1.00 1.22 H new ATOM 0 HA LYS A 29 3.569 10.605 -11.161 1.00 40.24 H new ATOM 0 HB2 LYS A 29 4.018 8.103 -11.675 1.00 52.45 H new ATOM 0 HB3 LYS A 29 2.588 7.812 -10.706 1.00 52.45 H new ATOM 0 HG2 LYS A 29 2.543 9.897 -12.914 1.00 51.22 H new ATOM 0 HG3 LYS A 29 2.321 8.201 -13.296 1.00 51.22 H new ATOM 0 HD2 LYS A 29 0.597 8.521 -11.139 1.00 1.44 H new ATOM 0 HD3 LYS A 29 0.478 10.084 -11.923 1.00 1.44 H new ATOM 0 HE2 LYS A 29 -0.346 9.163 -13.945 1.00 23.04 H new ATOM 0 HE3 LYS A 29 0.317 7.575 -13.613 1.00 23.04 H new ATOM 0 HZ1 LYS A 29 -2.069 7.613 -13.294 1.00 0.14 H new ATOM 0 HZ2 LYS A 29 -1.288 7.310 -11.816 1.00 0.14 H new ATOM 0 HZ3 LYS A 29 -1.931 8.849 -12.138 1.00 0.14 H new ATOM 445 N TRP A 30 2.249 9.524 -8.372 1.00 14.44 N ATOM 446 CA TRP A 30 1.228 9.808 -7.379 1.00 74.11 C ATOM 447 C TRP A 30 1.728 10.959 -6.503 1.00 74.42 C ATOM 448 O TRP A 30 0.982 11.892 -6.212 1.00 31.10 O ATOM 449 CB TRP A 30 0.881 8.553 -6.575 1.00 45.03 C ATOM 450 CG TRP A 30 1.897 8.211 -5.483 1.00 64.11 C ATOM 451 CD1 TRP A 30 2.820 7.241 -5.490 1.00 14.13 C ATOM 452 CD2 TRP A 30 2.055 8.883 -4.216 1.00 63.45 C ATOM 453 NE1 TRP A 30 3.559 7.238 -4.325 1.00 33.41 N ATOM 454 CE2 TRP A 30 3.080 8.268 -3.526 1.00 21.50 C ATOM 455 CE3 TRP A 30 1.356 9.975 -3.670 1.00 3.33 C ATOM 456 CZ2 TRP A 30 3.497 8.673 -2.252 1.00 2.12 C ATOM 457 CZ3 TRP A 30 1.785 10.367 -2.397 1.00 53.51 C ATOM 458 CH2 TRP A 30 2.815 9.758 -1.689 1.00 4.40 C ATOM 0 H TRP A 30 2.901 8.784 -8.113 1.00 14.44 H new ATOM 0 HA TRP A 30 0.298 10.113 -7.859 1.00 74.11 H new ATOM 0 HB2 TRP A 30 -0.098 8.688 -6.116 1.00 45.03 H new ATOM 0 HB3 TRP A 30 0.799 7.708 -7.258 1.00 45.03 H new ATOM 0 HD1 TRP A 30 2.967 6.548 -6.305 1.00 14.13 H new ATOM 0 HE1 TRP A 30 4.318 6.597 -4.093 1.00 33.41 H new ATOM 0 HE3 TRP A 30 0.552 10.472 -4.192 1.00 3.33 H new ATOM 0 HZ2 TRP A 30 4.302 8.175 -1.732 1.00 2.12 H new ATOM 0 HZ3 TRP A 30 1.281 11.201 -1.932 1.00 53.51 H new ATOM 0 HH2 TRP A 30 3.088 10.121 -0.709 1.00 4.40 H new ATOM 469 N ALA A 31 2.989 10.855 -6.107 1.00 2.02 N ATOM 470 CA ALA A 31 3.597 11.875 -5.271 1.00 43.12 C ATOM 471 C ALA A 31 3.473 13.235 -5.962 1.00 53.10 C ATOM 472 O ALA A 31 3.539 14.275 -5.309 1.00 51.04 O ATOM 473 CB ALA A 31 5.051 11.498 -4.982 1.00 53.33 C ATOM 0 H ALA A 31 3.605 10.080 -6.350 1.00 2.02 H new ATOM 0 HA ALA A 31 3.082 11.944 -4.313 1.00 43.12 H new ATOM 0 HB1 ALA A 31 5.508 12.263 -4.355 1.00 53.33 H new ATOM 0 HB2 ALA A 31 5.082 10.539 -4.465 1.00 53.33 H new ATOM 0 HB3 ALA A 31 5.601 11.423 -5.920 1.00 53.33 H new ATOM 479 N SER A 32 3.297 13.182 -7.273 1.00 1.45 N ATOM 480 CA SER A 32 3.164 14.397 -8.060 1.00 71.25 C ATOM 481 C SER A 32 2.018 15.251 -7.513 1.00 41.30 C ATOM 482 O SER A 32 2.045 16.475 -7.623 1.00 44.11 O ATOM 483 CB SER A 32 2.928 14.074 -9.536 1.00 1.51 C ATOM 484 OG SER A 32 3.539 15.031 -10.397 1.00 54.33 O ATOM 0 H SER A 32 3.243 12.317 -7.811 1.00 1.45 H new ATOM 0 HA SER A 32 4.095 14.958 -7.984 1.00 71.25 H new ATOM 0 HB2 SER A 32 3.323 13.083 -9.758 1.00 1.51 H new ATOM 0 HB3 SER A 32 1.856 14.041 -9.733 1.00 1.51 H new ATOM 0 HG SER A 32 3.367 14.788 -11.331 1.00 54.33 H new ATOM 490 N LEU A 33 1.039 14.571 -6.936 1.00 20.22 N ATOM 491 CA LEU A 33 -0.115 15.252 -6.373 1.00 34.42 C ATOM 492 C LEU A 33 0.360 16.440 -5.534 1.00 23.01 C ATOM 493 O LEU A 33 -0.355 17.431 -5.396 1.00 22.30 O ATOM 494 CB LEU A 33 -0.994 14.266 -5.600 1.00 51.22 C ATOM 495 CG LEU A 33 -0.901 14.336 -4.075 1.00 75.23 C ATOM 496 CD1 LEU A 33 -2.117 13.679 -3.419 1.00 0.52 C ATOM 497 CD2 LEU A 33 0.415 13.731 -3.578 1.00 44.40 C ATOM 0 H LEU A 33 1.021 13.555 -6.846 1.00 20.22 H new ATOM 0 HA LEU A 33 -0.746 15.653 -7.166 1.00 34.42 H new ATOM 0 HB2 LEU A 33 -2.032 14.432 -5.889 1.00 51.22 H new ATOM 0 HB3 LEU A 33 -0.734 13.255 -5.914 1.00 51.22 H new ATOM 0 HG LEU A 33 -0.906 15.386 -3.781 1.00 75.23 H new ATOM 0 HD11 LEU A 33 -2.025 13.743 -2.335 1.00 0.52 H new ATOM 0 HD12 LEU A 33 -3.024 14.193 -3.737 1.00 0.52 H new ATOM 0 HD13 LEU A 33 -2.170 12.632 -3.717 1.00 0.52 H new ATOM 0 HD21 LEU A 33 0.456 13.793 -2.491 1.00 44.40 H new ATOM 0 HD22 LEU A 33 0.474 12.687 -3.884 1.00 44.40 H new ATOM 0 HD23 LEU A 33 1.253 14.282 -4.005 1.00 44.40 H new ATOM 509 N TRP A 34 1.562 16.301 -4.997 1.00 74.41 N ATOM 510 CA TRP A 34 2.141 17.351 -4.176 1.00 70.43 C ATOM 511 C TRP A 34 2.504 18.521 -5.091 1.00 52.13 C ATOM 512 O TRP A 34 2.132 19.662 -4.823 1.00 0.30 O ATOM 513 CB TRP A 34 3.334 16.826 -3.374 1.00 24.00 C ATOM 514 CG TRP A 34 2.985 15.686 -2.414 1.00 12.52 C ATOM 515 CD1 TRP A 34 3.529 14.462 -2.355 1.00 42.43 C ATOM 516 CD2 TRP A 34 1.988 15.714 -1.372 1.00 64.15 C ATOM 517 NE1 TRP A 34 2.957 13.703 -1.355 1.00 21.34 N ATOM 518 CE2 TRP A 34 1.990 14.489 -0.738 1.00 24.43 C ATOM 519 CE3 TRP A 34 1.113 16.742 -0.977 1.00 35.44 C ATOM 520 CZ2 TRP A 34 1.137 14.175 0.328 1.00 51.54 C ATOM 521 CZ3 TRP A 34 0.267 16.412 0.089 1.00 62.12 C ATOM 522 CH2 TRP A 34 0.256 15.184 0.738 1.00 14.11 C ATOM 0 H TRP A 34 2.152 15.477 -5.114 1.00 74.41 H new ATOM 0 HA TRP A 34 1.423 17.700 -3.434 1.00 70.43 H new ATOM 0 HB2 TRP A 34 4.101 16.482 -4.067 1.00 24.00 H new ATOM 0 HB3 TRP A 34 3.766 17.648 -2.804 1.00 24.00 H new ATOM 0 HD1 TRP A 34 4.316 14.114 -3.008 1.00 42.43 H new ATOM 0 HE1 TRP A 34 3.199 12.742 -1.113 1.00 21.34 H new ATOM 0 HE3 TRP A 34 1.095 17.709 -1.458 1.00 35.44 H new ATOM 0 HZ2 TRP A 34 1.158 13.208 0.808 1.00 51.54 H new ATOM 0 HZ3 TRP A 34 -0.426 17.166 0.431 1.00 62.12 H new ATOM 0 HH2 TRP A 34 -0.428 15.008 1.555 1.00 14.11 H new