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 101:sc= 1.02 USER MOD ----------------------------------------------------------------- ATOM 27 N GLY A 3 -23.750 -1.628 -1.080 1.00 55.41 N ATOM 28 CA GLY A 3 -22.648 -2.447 -1.557 1.00 35.14 C ATOM 29 C GLY A 3 -21.794 -1.682 -2.570 1.00 20.03 C ATOM 30 O GLY A 3 -20.584 -1.889 -2.650 1.00 64.51 O ATOM 0 HA2 GLY A 3 -22.029 -2.757 -0.715 1.00 35.14 H new ATOM 0 HA3 GLY A 3 -23.038 -3.355 -2.017 1.00 35.14 H new ATOM 34 N ALA A 4 -22.459 -0.813 -3.319 1.00 14.32 N ATOM 35 CA ALA A 4 -21.777 -0.017 -4.324 1.00 74.23 C ATOM 36 C ALA A 4 -20.725 0.862 -3.644 1.00 11.12 C ATOM 37 O ALA A 4 -19.647 1.084 -4.194 1.00 33.43 O ATOM 38 CB ALA A 4 -22.802 0.804 -5.108 1.00 25.24 C ATOM 0 H ALA A 4 -23.462 -0.644 -3.249 1.00 14.32 H new ATOM 0 HA ALA A 4 -21.260 -0.660 -5.037 1.00 74.23 H new ATOM 0 HB1 ALA A 4 -22.290 1.401 -5.862 1.00 25.24 H new ATOM 0 HB2 ALA A 4 -23.509 0.133 -5.595 1.00 25.24 H new ATOM 0 HB3 ALA A 4 -23.338 1.463 -4.426 1.00 25.24 H new ATOM 44 N LEU A 5 -21.075 1.340 -2.458 1.00 54.51 N ATOM 45 CA LEU A 5 -20.174 2.189 -1.697 1.00 44.33 C ATOM 46 C LEU A 5 -19.071 1.329 -1.078 1.00 33.11 C ATOM 47 O LEU A 5 -17.934 1.777 -0.938 1.00 4.22 O ATOM 48 CB LEU A 5 -20.955 3.018 -0.676 1.00 62.35 C ATOM 49 CG LEU A 5 -20.571 4.496 -0.579 1.00 61.31 C ATOM 50 CD1 LEU A 5 -19.057 4.662 -0.438 1.00 41.14 C ATOM 51 CD2 LEU A 5 -21.126 5.286 -1.767 1.00 10.51 C ATOM 0 H LEU A 5 -21.970 1.155 -2.006 1.00 54.51 H new ATOM 0 HA LEU A 5 -19.685 2.911 -2.352 1.00 44.33 H new ATOM 0 HB2 LEU A 5 -22.015 2.954 -0.920 1.00 62.35 H new ATOM 0 HB3 LEU A 5 -20.826 2.564 0.306 1.00 62.35 H new ATOM 0 HG LEU A 5 -21.025 4.908 0.322 1.00 61.31 H new ATOM 0 HD11 LEU A 5 -18.812 5.722 -0.371 1.00 41.14 H new ATOM 0 HD12 LEU A 5 -18.718 4.153 0.464 1.00 41.14 H new ATOM 0 HD13 LEU A 5 -18.561 4.229 -1.307 1.00 41.14 H new ATOM 0 HD21 LEU A 5 -20.839 6.333 -1.674 1.00 10.51 H new ATOM 0 HD22 LEU A 5 -20.722 4.880 -2.694 1.00 10.51 H new ATOM 0 HD23 LEU A 5 -22.213 5.208 -1.780 1.00 10.51 H new ATOM 63 N PHE A 6 -19.445 0.109 -0.722 1.00 1.14 N ATOM 64 CA PHE A 6 -18.502 -0.818 -0.119 1.00 25.30 C ATOM 65 C PHE A 6 -17.348 -1.124 -1.075 1.00 74.43 C ATOM 66 O PHE A 6 -16.182 -1.039 -0.693 1.00 0.42 O ATOM 67 CB PHE A 6 -19.267 -2.111 0.168 1.00 31.11 C ATOM 68 CG PHE A 6 -18.446 -3.169 0.908 1.00 20.23 C ATOM 69 CD1 PHE A 6 -18.527 -3.268 2.262 1.00 32.21 C ATOM 70 CD2 PHE A 6 -17.635 -4.010 0.212 1.00 32.12 C ATOM 71 CE1 PHE A 6 -17.765 -4.249 2.950 1.00 61.31 C ATOM 72 CE2 PHE A 6 -16.872 -4.991 0.900 1.00 22.30 C ATOM 73 CZ PHE A 6 -16.954 -5.090 2.254 1.00 70.22 C ATOM 0 H PHE A 6 -20.389 -0.259 -0.840 1.00 1.14 H new ATOM 0 HA PHE A 6 -18.082 -0.384 0.788 1.00 25.30 H new ATOM 0 HB2 PHE A 6 -20.152 -1.874 0.759 1.00 31.11 H new ATOM 0 HB3 PHE A 6 -19.616 -2.531 -0.775 1.00 31.11 H new ATOM 0 HD1 PHE A 6 -19.171 -2.600 2.814 1.00 32.21 H new ATOM 0 HD2 PHE A 6 -17.571 -3.932 -0.863 1.00 32.12 H new ATOM 0 HE1 PHE A 6 -17.829 -4.327 4.025 1.00 61.31 H new ATOM 0 HE2 PHE A 6 -16.227 -5.658 0.348 1.00 22.30 H new ATOM 0 HZ PHE A 6 -16.375 -5.837 2.777 1.00 70.22 H new ATOM 83 N LEU A 7 -17.713 -1.473 -2.300 1.00 12.31 N ATOM 84 CA LEU A 7 -16.721 -1.793 -3.314 1.00 25.50 C ATOM 85 C LEU A 7 -15.732 -0.632 -3.436 1.00 72.44 C ATOM 86 O LEU A 7 -14.523 -0.847 -3.498 1.00 14.22 O ATOM 87 CB LEU A 7 -17.404 -2.161 -4.633 1.00 61.43 C ATOM 88 CG LEU A 7 -17.532 -3.656 -4.927 1.00 53.05 C ATOM 89 CD1 LEU A 7 -16.168 -4.347 -4.861 1.00 21.23 C ATOM 90 CD2 LEU A 7 -18.553 -4.313 -3.996 1.00 75.34 C ATOM 0 H LEU A 7 -18.681 -1.541 -2.614 1.00 12.31 H new ATOM 0 HA LEU A 7 -16.147 -2.673 -3.023 1.00 25.50 H new ATOM 0 HB2 LEU A 7 -18.402 -1.723 -4.637 1.00 61.43 H new ATOM 0 HB3 LEU A 7 -16.849 -1.697 -5.448 1.00 61.43 H new ATOM 0 HG LEU A 7 -17.903 -3.773 -5.945 1.00 53.05 H new ATOM 0 HD11 LEU A 7 -16.288 -5.409 -5.074 1.00 21.23 H new ATOM 0 HD12 LEU A 7 -15.499 -3.902 -5.598 1.00 21.23 H new ATOM 0 HD13 LEU A 7 -15.745 -4.222 -3.864 1.00 21.23 H new ATOM 0 HD21 LEU A 7 -18.624 -5.376 -4.227 1.00 75.34 H new ATOM 0 HD22 LEU A 7 -18.236 -4.187 -2.961 1.00 75.34 H new ATOM 0 HD23 LEU A 7 -19.527 -3.845 -4.136 1.00 75.34 H new ATOM 102 N GLY A 8 -16.282 0.573 -3.468 1.00 45.11 N ATOM 103 CA GLY A 8 -15.463 1.767 -3.582 1.00 20.51 C ATOM 104 C GLY A 8 -14.652 2.000 -2.305 1.00 63.14 C ATOM 105 O GLY A 8 -13.675 2.747 -2.313 1.00 42.24 O ATOM 0 H GLY A 8 -17.286 0.748 -3.417 1.00 45.11 H new ATOM 0 HA2 GLY A 8 -14.789 1.670 -4.433 1.00 20.51 H new ATOM 0 HA3 GLY A 8 -16.098 2.631 -3.776 1.00 20.51 H new ATOM 109 N PHE A 9 -15.088 1.346 -1.239 1.00 21.21 N ATOM 110 CA PHE A 9 -14.415 1.473 0.043 1.00 11.45 C ATOM 111 C PHE A 9 -13.126 0.648 0.070 1.00 65.23 C ATOM 112 O PHE A 9 -12.158 1.025 0.727 1.00 51.44 O ATOM 113 CB PHE A 9 -15.373 0.933 1.107 1.00 21.00 C ATOM 114 CG PHE A 9 -15.489 1.820 2.347 1.00 12.03 C ATOM 115 CD1 PHE A 9 -14.665 1.613 3.411 1.00 62.34 C ATOM 116 CD2 PHE A 9 -16.415 2.815 2.389 1.00 32.11 C ATOM 117 CE1 PHE A 9 -14.772 2.437 4.562 1.00 63.32 C ATOM 118 CE2 PHE A 9 -16.522 3.639 3.540 1.00 31.13 C ATOM 119 CZ PHE A 9 -15.699 3.431 4.603 1.00 64.44 C ATOM 0 H PHE A 9 -15.899 0.727 -1.236 1.00 21.21 H new ATOM 0 HA PHE A 9 -14.152 2.515 0.223 1.00 11.45 H new ATOM 0 HB2 PHE A 9 -16.362 0.814 0.664 1.00 21.00 H new ATOM 0 HB3 PHE A 9 -15.039 -0.059 1.412 1.00 21.00 H new ATOM 0 HD1 PHE A 9 -13.930 0.822 3.379 1.00 62.34 H new ATOM 0 HD2 PHE A 9 -17.070 2.979 1.546 1.00 32.11 H new ATOM 0 HE1 PHE A 9 -14.117 2.274 5.405 1.00 63.32 H new ATOM 0 HE2 PHE A 9 -17.256 4.430 3.572 1.00 31.13 H new ATOM 0 HZ PHE A 9 -15.782 4.056 5.480 1.00 64.44 H new ATOM 129 N LEU A 10 -13.157 -0.461 -0.654 1.00 14.45 N ATOM 130 CA LEU A 10 -12.004 -1.343 -0.722 1.00 31.13 C ATOM 131 C LEU A 10 -10.841 -0.603 -1.386 1.00 70.13 C ATOM 132 O LEU A 10 -9.690 -1.026 -1.280 1.00 44.34 O ATOM 133 CB LEU A 10 -12.373 -2.656 -1.414 1.00 31.04 C ATOM 134 CG LEU A 10 -13.576 -3.404 -0.835 1.00 54.42 C ATOM 135 CD1 LEU A 10 -13.717 -4.789 -1.471 1.00 70.22 C ATOM 136 CD2 LEU A 10 -13.492 -3.481 0.690 1.00 73.20 C ATOM 0 H LEU A 10 -13.962 -0.769 -1.199 1.00 14.45 H new ATOM 0 HA LEU A 10 -11.676 -1.620 0.280 1.00 31.13 H new ATOM 0 HB2 LEU A 10 -12.572 -2.446 -2.465 1.00 31.04 H new ATOM 0 HB3 LEU A 10 -11.508 -3.318 -1.379 1.00 31.04 H new ATOM 0 HG LEU A 10 -14.478 -2.842 -1.080 1.00 54.42 H new ATOM 0 HD11 LEU A 10 -14.579 -5.300 -1.042 1.00 70.22 H new ATOM 0 HD12 LEU A 10 -13.856 -4.683 -2.547 1.00 70.22 H new ATOM 0 HD13 LEU A 10 -12.816 -5.372 -1.277 1.00 70.22 H new ATOM 0 HD21 LEU A 10 -14.359 -4.017 1.076 1.00 73.20 H new ATOM 0 HD22 LEU A 10 -12.582 -4.007 0.978 1.00 73.20 H new ATOM 0 HD23 LEU A 10 -13.475 -2.473 1.105 1.00 73.20 H new ATOM 148 N GLY A 11 -11.181 0.488 -2.055 1.00 62.41 N ATOM 149 CA GLY A 11 -10.180 1.291 -2.736 1.00 55.34 C ATOM 150 C GLY A 11 -9.180 1.884 -1.740 1.00 3.52 C ATOM 151 O GLY A 11 -7.989 1.979 -2.032 1.00 44.33 O ATOM 0 H GLY A 11 -12.136 0.835 -2.140 1.00 62.41 H new ATOM 0 HA2 GLY A 11 -9.651 0.677 -3.465 1.00 55.34 H new ATOM 0 HA3 GLY A 11 -10.668 2.094 -3.289 1.00 55.34 H new ATOM 155 N ALA A 12 -9.702 2.265 -0.584 1.00 43.30 N ATOM 156 CA ALA A 12 -8.872 2.845 0.457 1.00 51.31 C ATOM 157 C ALA A 12 -8.099 1.731 1.167 1.00 50.13 C ATOM 158 O ALA A 12 -7.074 1.986 1.797 1.00 21.12 O ATOM 159 CB ALA A 12 -9.746 3.652 1.419 1.00 42.10 C ATOM 0 H ALA A 12 -10.690 2.183 -0.345 1.00 43.30 H new ATOM 0 HA ALA A 12 -8.142 3.531 0.027 1.00 51.31 H new ATOM 0 HB1 ALA A 12 -9.122 4.087 2.200 1.00 42.10 H new ATOM 0 HB2 ALA A 12 -10.250 4.449 0.872 1.00 42.10 H new ATOM 0 HB3 ALA A 12 -10.490 2.996 1.872 1.00 42.10 H new ATOM 165 N ALA A 13 -8.620 0.520 1.040 1.00 73.31 N ATOM 166 CA ALA A 13 -7.992 -0.634 1.661 1.00 22.30 C ATOM 167 C ALA A 13 -6.834 -1.113 0.784 1.00 74.35 C ATOM 168 O ALA A 13 -6.050 -1.967 1.195 1.00 35.35 O ATOM 169 CB ALA A 13 -9.041 -1.725 1.889 1.00 52.24 C ATOM 0 H ALA A 13 -9.470 0.312 0.516 1.00 73.31 H new ATOM 0 HA ALA A 13 -7.580 -0.369 2.635 1.00 22.30 H new ATOM 0 HB1 ALA A 13 -8.570 -2.591 2.355 1.00 52.24 H new ATOM 0 HB2 ALA A 13 -9.826 -1.344 2.542 1.00 52.24 H new ATOM 0 HB3 ALA A 13 -9.475 -2.018 0.933 1.00 52.24 H new ATOM 357 N LEU A 25 -4.584 -12.927 -6.998 1.00 12.22 N ATOM 358 CA LEU A 25 -5.982 -13.293 -7.152 1.00 74.21 C ATOM 359 C LEU A 25 -6.753 -12.106 -7.732 1.00 23.22 C ATOM 360 O LEU A 25 -7.599 -12.279 -8.609 1.00 72.33 O ATOM 361 CB LEU A 25 -6.550 -13.808 -5.828 1.00 42.42 C ATOM 362 CG LEU A 25 -7.027 -15.262 -5.825 1.00 2.43 C ATOM 363 CD1 LEU A 25 -7.269 -15.757 -4.397 1.00 51.13 C ATOM 364 CD2 LEU A 25 -8.265 -15.434 -6.708 1.00 53.40 C ATOM 0 HA LEU A 25 -6.085 -14.117 -7.858 1.00 74.21 H new ATOM 0 HB2 LEU A 25 -5.786 -13.695 -5.059 1.00 42.42 H new ATOM 0 HB3 LEU A 25 -7.387 -13.171 -5.542 1.00 42.42 H new ATOM 0 HG LEU A 25 -6.238 -15.881 -6.251 1.00 2.43 H new ATOM 0 HD11 LEU A 25 -7.607 -16.793 -4.423 1.00 51.13 H new ATOM 0 HD12 LEU A 25 -6.342 -15.692 -3.828 1.00 51.13 H new ATOM 0 HD13 LEU A 25 -8.031 -15.139 -3.922 1.00 51.13 H new ATOM 0 HD21 LEU A 25 -8.584 -16.476 -6.689 1.00 53.40 H new ATOM 0 HD22 LEU A 25 -9.070 -14.801 -6.334 1.00 53.40 H new ATOM 0 HD23 LEU A 25 -8.024 -15.147 -7.732 1.00 53.40 H new ATOM 376 N GLU A 26 -6.436 -10.926 -7.218 1.00 52.02 N ATOM 377 CA GLU A 26 -7.089 -9.711 -7.674 1.00 11.43 C ATOM 378 C GLU A 26 -6.500 -9.261 -9.013 1.00 12.25 C ATOM 379 O GLU A 26 -7.154 -8.554 -9.777 1.00 33.13 O ATOM 380 CB GLU A 26 -6.978 -8.602 -6.625 1.00 41.22 C ATOM 381 CG GLU A 26 -8.263 -8.494 -5.803 1.00 61.12 C ATOM 382 CD GLU A 26 -8.192 -7.319 -4.827 1.00 63.44 C ATOM 383 OE1 GLU A 26 -8.892 -7.318 -3.804 1.00 3.31 O ATOM 384 OE2 GLU A 26 -7.374 -6.380 -5.163 1.00 34.31 O ATOM 0 H GLU A 26 -5.735 -10.786 -6.490 1.00 52.02 H new ATOM 0 HA GLU A 26 -8.148 -9.924 -7.819 1.00 11.43 H new ATOM 0 HB2 GLU A 26 -6.135 -8.805 -5.964 1.00 41.22 H new ATOM 0 HB3 GLU A 26 -6.776 -7.650 -7.117 1.00 41.22 H new ATOM 0 HG2 GLU A 26 -9.116 -8.367 -6.470 1.00 61.12 H new ATOM 0 HG3 GLU A 26 -8.425 -9.420 -5.252 1.00 61.12 H new ATOM 392 N LEU A 27 -5.270 -9.691 -9.256 1.00 34.25 N ATOM 393 CA LEU A 27 -4.585 -9.340 -10.488 1.00 15.55 C ATOM 394 C LEU A 27 -5.358 -9.915 -11.677 1.00 22.11 C ATOM 395 O LEU A 27 -5.629 -9.208 -12.645 1.00 45.11 O ATOM 396 CB LEU A 27 -3.122 -9.786 -10.433 1.00 3.03 C ATOM 397 CG LEU A 27 -2.323 -9.625 -11.727 1.00 60.05 C ATOM 398 CD1 LEU A 27 -2.531 -10.825 -12.654 1.00 31.04 C ATOM 399 CD2 LEU A 27 -2.659 -8.303 -12.419 1.00 63.42 C ATOM 0 H LEU A 27 -4.731 -10.279 -8.621 1.00 34.25 H new ATOM 0 HA LEU A 27 -4.560 -8.258 -10.616 1.00 15.55 H new ATOM 0 HB2 LEU A 27 -2.620 -9.222 -9.647 1.00 3.03 H new ATOM 0 HB3 LEU A 27 -3.094 -10.835 -10.140 1.00 3.03 H new ATOM 0 HG LEU A 27 -1.264 -9.595 -11.471 1.00 60.05 H new ATOM 0 HD11 LEU A 27 -1.952 -10.685 -13.567 1.00 31.04 H new ATOM 0 HD12 LEU A 27 -2.202 -11.734 -12.151 1.00 31.04 H new ATOM 0 HD13 LEU A 27 -3.588 -10.912 -12.905 1.00 31.04 H new ATOM 0 HD21 LEU A 27 -2.077 -8.214 -13.336 1.00 63.42 H new ATOM 0 HD22 LEU A 27 -3.722 -8.278 -12.660 1.00 63.42 H new ATOM 0 HD23 LEU A 27 -2.418 -7.473 -11.755 1.00 63.42 H new ATOM 411 N ASP A 28 -5.691 -11.193 -11.563 1.00 25.53 N ATOM 412 CA ASP A 28 -6.429 -11.870 -12.616 1.00 73.34 C ATOM 413 C ASP A 28 -7.907 -11.483 -12.529 1.00 12.44 C ATOM 414 O ASP A 28 -8.654 -11.650 -13.492 1.00 31.21 O ATOM 415 CB ASP A 28 -6.328 -13.390 -12.470 1.00 63.32 C ATOM 416 CG ASP A 28 -7.461 -14.179 -13.128 1.00 72.43 C ATOM 417 OD1 ASP A 28 -8.468 -14.508 -12.484 1.00 20.13 O ATOM 418 OD2 ASP A 28 -7.278 -14.461 -14.373 1.00 72.24 O ATOM 0 H ASP A 28 -5.463 -11.777 -10.758 1.00 25.53 H new ATOM 0 HA ASP A 28 -6.001 -11.570 -13.573 1.00 73.34 H new ATOM 0 HB2 ASP A 28 -5.381 -13.719 -12.897 1.00 63.32 H new ATOM 0 HB3 ASP A 28 -6.302 -13.637 -11.409 1.00 63.32 H new ATOM 424 N LYS A 29 -8.284 -10.974 -11.365 1.00 70.33 N ATOM 425 CA LYS A 29 -9.659 -10.562 -11.140 1.00 34.45 C ATOM 426 C LYS A 29 -9.926 -9.258 -11.893 1.00 25.25 C ATOM 427 O LYS A 29 -10.970 -9.104 -12.526 1.00 2.34 O ATOM 428 CB LYS A 29 -9.954 -10.479 -9.641 1.00 75.51 C ATOM 429 CG LYS A 29 -11.461 -10.443 -9.380 1.00 10.23 C ATOM 430 CD LYS A 29 -11.981 -9.004 -9.363 1.00 74.30 C ATOM 431 CE LYS A 29 -13.241 -8.886 -8.504 1.00 11.24 C ATOM 432 NZ LYS A 29 -13.844 -7.543 -8.648 1.00 31.12 N ATOM 0 H LYS A 29 -7.662 -10.838 -10.568 1.00 70.33 H new ATOM 0 HA LYS A 29 -10.350 -11.306 -11.537 1.00 34.45 H new ATOM 0 HB2 LYS A 29 -9.514 -11.336 -9.132 1.00 75.51 H new ATOM 0 HB3 LYS A 29 -9.488 -9.587 -9.224 1.00 75.51 H new ATOM 0 HG2 LYS A 29 -11.981 -11.012 -10.151 1.00 10.23 H new ATOM 0 HG3 LYS A 29 -11.680 -10.924 -8.427 1.00 10.23 H new ATOM 0 HD2 LYS A 29 -11.209 -8.339 -8.976 1.00 74.30 H new ATOM 0 HD3 LYS A 29 -12.199 -8.680 -10.381 1.00 74.30 H new ATOM 0 HE2 LYS A 29 -13.962 -9.648 -8.800 1.00 11.24 H new ATOM 0 HE3 LYS A 29 -12.994 -9.070 -7.458 1.00 11.24 H new ATOM 0 HZ1 LYS A 29 -14.698 -7.481 -8.058 1.00 31.12 H new ATOM 0 HZ2 LYS A 29 -13.160 -6.821 -8.344 1.00 31.12 H new ATOM 0 HZ3 LYS A 29 -14.098 -7.382 -9.643 1.00 31.12 H new ATOM 445 N TRP A 30 -8.966 -8.350 -11.799 1.00 11.22 N ATOM 446 CA TRP A 30 -9.084 -7.063 -12.464 1.00 4.22 C ATOM 447 C TRP A 30 -8.581 -7.224 -13.899 1.00 60.25 C ATOM 448 O TRP A 30 -9.297 -6.917 -14.851 1.00 60.22 O ATOM 449 CB TRP A 30 -8.341 -5.974 -11.687 1.00 50.31 C ATOM 450 CG TRP A 30 -6.851 -5.883 -12.018 1.00 70.35 C ATOM 451 CD1 TRP A 30 -5.815 -6.310 -11.284 1.00 73.32 C ATOM 452 CD2 TRP A 30 -6.267 -5.306 -13.206 1.00 5.40 C ATOM 453 NE1 TRP A 30 -4.611 -6.053 -11.909 1.00 24.24 N ATOM 454 CE2 TRP A 30 -4.895 -5.423 -13.115 1.00 14.15 C ATOM 455 CE3 TRP A 30 -6.879 -4.707 -14.321 1.00 72.22 C ATOM 456 CZ2 TRP A 30 -4.019 -4.963 -14.105 1.00 12.31 C ATOM 457 CZ3 TRP A 30 -5.989 -4.252 -15.302 1.00 32.30 C ATOM 458 CH2 TRP A 30 -4.605 -4.362 -15.225 1.00 24.14 C ATOM 0 H TRP A 30 -8.102 -8.480 -11.272 1.00 11.22 H new ATOM 0 HA TRP A 30 -10.124 -6.739 -12.495 1.00 4.22 H new ATOM 0 HB2 TRP A 30 -8.808 -5.011 -11.893 1.00 50.31 H new ATOM 0 HB3 TRP A 30 -8.455 -6.161 -10.619 1.00 50.31 H new ATOM 0 HD1 TRP A 30 -5.910 -6.795 -10.324 1.00 73.32 H new ATOM 0 HE1 TRP A 30 -3.684 -6.283 -11.552 1.00 24.24 H new ATOM 0 HE3 TRP A 30 -7.950 -4.606 -14.414 1.00 72.22 H new ATOM 0 HZ2 TRP A 30 -2.948 -5.066 -14.010 1.00 12.31 H new ATOM 0 HZ3 TRP A 30 -6.407 -3.783 -16.180 1.00 32.30 H new ATOM 0 HH2 TRP A 30 -3.985 -3.986 -16.025 1.00 24.14 H new ATOM 469 N ALA A 31 -7.351 -7.705 -14.010 1.00 51.13 N ATOM 470 CA ALA A 31 -6.742 -7.910 -15.314 1.00 21.14 C ATOM 471 C ALA A 31 -7.667 -8.775 -16.173 1.00 3.11 C ATOM 472 O ALA A 31 -7.566 -8.769 -17.399 1.00 10.23 O ATOM 473 CB ALA A 31 -5.357 -8.535 -15.137 1.00 41.34 C ATOM 0 H ALA A 31 -6.760 -7.959 -13.219 1.00 51.13 H new ATOM 0 HA ALA A 31 -6.607 -6.959 -15.829 1.00 21.14 H new ATOM 0 HB1 ALA A 31 -4.900 -8.689 -16.114 1.00 41.34 H new ATOM 0 HB2 ALA A 31 -4.730 -7.869 -14.544 1.00 41.34 H new ATOM 0 HB3 ALA A 31 -5.453 -9.493 -14.626 1.00 41.34 H new ATOM 479 N SER A 32 -8.547 -9.497 -15.495 1.00 63.02 N ATOM 480 CA SER A 32 -9.489 -10.365 -16.182 1.00 3.14 C ATOM 481 C SER A 32 -10.223 -9.582 -17.272 1.00 41.13 C ATOM 482 O SER A 32 -10.532 -10.127 -18.331 1.00 51.23 O ATOM 483 CB SER A 32 -10.493 -10.975 -15.200 1.00 63.24 C ATOM 484 OG SER A 32 -10.316 -12.381 -15.061 1.00 44.34 O ATOM 0 H SER A 32 -8.628 -9.499 -14.478 1.00 63.02 H new ATOM 0 HA SER A 32 -8.930 -11.180 -16.642 1.00 3.14 H new ATOM 0 HB2 SER A 32 -10.383 -10.498 -14.226 1.00 63.24 H new ATOM 0 HB3 SER A 32 -11.507 -10.769 -15.543 1.00 63.24 H new ATOM 0 HG SER A 32 -9.823 -12.569 -14.235 1.00 44.34 H new ATOM 490 N LEU A 33 -10.481 -8.317 -16.977 1.00 31.21 N ATOM 491 CA LEU A 33 -11.173 -7.454 -17.920 1.00 33.41 C ATOM 492 C LEU A 33 -10.552 -7.622 -19.308 1.00 51.12 C ATOM 493 O LEU A 33 -11.259 -7.601 -20.314 1.00 32.14 O ATOM 494 CB LEU A 33 -11.177 -6.008 -17.418 1.00 51.12 C ATOM 495 CG LEU A 33 -10.300 -5.025 -18.198 1.00 3.33 C ATOM 496 CD1 LEU A 33 -10.649 -3.579 -17.841 1.00 54.20 C ATOM 497 CD2 LEU A 33 -8.816 -5.327 -17.985 1.00 4.12 C ATOM 0 H LEU A 33 -10.223 -7.868 -16.098 1.00 31.21 H new ATOM 0 HA LEU A 33 -12.221 -7.741 -18.003 1.00 33.41 H new ATOM 0 HB2 LEU A 33 -12.203 -5.641 -17.435 1.00 51.12 H new ATOM 0 HB3 LEU A 33 -10.855 -6.005 -16.377 1.00 51.12 H new ATOM 0 HG LEU A 33 -10.504 -5.152 -19.261 1.00 3.33 H new ATOM 0 HD11 LEU A 33 -10.012 -2.900 -18.408 1.00 54.20 H new ATOM 0 HD12 LEU A 33 -11.694 -3.386 -18.085 1.00 54.20 H new ATOM 0 HD13 LEU A 33 -10.490 -3.419 -16.775 1.00 54.20 H new ATOM 0 HD21 LEU A 33 -8.215 -4.614 -18.550 1.00 4.12 H new ATOM 0 HD22 LEU A 33 -8.576 -5.244 -16.925 1.00 4.12 H new ATOM 0 HD23 LEU A 33 -8.598 -6.338 -18.328 1.00 4.12 H new ATOM 509 N TRP A 34 -9.237 -7.784 -19.317 1.00 45.41 N ATOM 510 CA TRP A 34 -8.514 -7.956 -20.566 1.00 74.42 C ATOM 511 C TRP A 34 -9.091 -9.178 -21.283 1.00 70.40 C ATOM 512 O TRP A 34 -9.629 -9.060 -22.382 1.00 42.21 O ATOM 513 CB TRP A 34 -7.008 -8.064 -20.317 1.00 32.45 C ATOM 514 CG TRP A 34 -6.375 -6.786 -19.761 1.00 1.42 C ATOM 515 CD1 TRP A 34 -5.688 -6.635 -18.621 1.00 11.00 C ATOM 516 CD2 TRP A 34 -6.400 -5.480 -20.371 1.00 64.21 C ATOM 517 NE1 TRP A 34 -5.269 -5.331 -18.452 1.00 65.13 N ATOM 518 CE2 TRP A 34 -5.716 -4.605 -19.551 1.00 1.40 C ATOM 519 CE3 TRP A 34 -6.982 -5.049 -21.577 1.00 75.30 C ATOM 520 CZ2 TRP A 34 -5.549 -3.247 -19.847 1.00 42.21 C ATOM 521 CZ3 TRP A 34 -6.806 -3.688 -21.859 1.00 1.45 C ATOM 522 CH2 TRP A 34 -6.120 -2.797 -21.043 1.00 73.32 C ATOM 0 H TRP A 34 -8.654 -7.800 -18.480 1.00 45.41 H new ATOM 0 HA TRP A 34 -8.641 -7.084 -21.208 1.00 74.42 H new ATOM 0 HB2 TRP A 34 -6.823 -8.881 -19.620 1.00 32.45 H new ATOM 0 HB3 TRP A 34 -6.513 -8.325 -21.253 1.00 32.45 H new ATOM 0 HD1 TRP A 34 -5.487 -7.433 -17.922 1.00 11.00 H new ATOM 0 HE1 TRP A 34 -4.731 -4.967 -17.666 1.00 65.13 H new ATOM 0 HE3 TRP A 34 -7.522 -5.715 -22.234 1.00 75.30 H new ATOM 0 HZ2 TRP A 34 -5.009 -2.583 -19.188 1.00 42.21 H new ATOM 0 HZ3 TRP A 34 -7.233 -3.305 -22.774 1.00 1.45 H new ATOM 0 HH2 TRP A 34 -6.028 -1.760 -21.331 1.00 73.32 H new