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 67:sc= 1.16 USER MOD ----------------------------------------------------------------- ATOM 27 N GLY A 3 -23.817 -1.355 -0.178 1.00 32.35 N ATOM 28 CA GLY A 3 -22.767 -2.271 -0.592 1.00 24.31 C ATOM 29 C GLY A 3 -21.926 -1.668 -1.719 1.00 13.31 C ATOM 30 O GLY A 3 -20.713 -1.867 -1.767 1.00 1.32 O ATOM 0 HA2 GLY A 3 -22.127 -2.505 0.259 1.00 24.31 H new ATOM 0 HA3 GLY A 3 -23.209 -3.210 -0.926 1.00 24.31 H new ATOM 34 N ALA A 4 -22.603 -0.944 -2.598 1.00 44.21 N ATOM 35 CA ALA A 4 -21.934 -0.311 -3.720 1.00 14.32 C ATOM 36 C ALA A 4 -20.831 0.612 -3.196 1.00 21.35 C ATOM 37 O ALA A 4 -19.802 0.788 -3.847 1.00 35.41 O ATOM 38 CB ALA A 4 -22.961 0.434 -4.575 1.00 5.12 C ATOM 0 H ALA A 4 -23.609 -0.782 -2.555 1.00 44.21 H new ATOM 0 HA ALA A 4 -21.463 -1.060 -4.357 1.00 14.32 H new ATOM 0 HB1 ALA A 4 -22.458 0.909 -5.417 1.00 5.12 H new ATOM 0 HB2 ALA A 4 -23.704 -0.271 -4.947 1.00 5.12 H new ATOM 0 HB3 ALA A 4 -23.454 1.196 -3.971 1.00 5.12 H new ATOM 44 N LEU A 5 -21.085 1.179 -2.026 1.00 33.11 N ATOM 45 CA LEU A 5 -20.127 2.080 -1.408 1.00 22.52 C ATOM 46 C LEU A 5 -18.939 1.272 -0.882 1.00 32.34 C ATOM 47 O LEU A 5 -17.786 1.621 -1.133 1.00 64.11 O ATOM 48 CB LEU A 5 -20.810 2.937 -0.340 1.00 14.30 C ATOM 49 CG LEU A 5 -20.334 4.387 -0.238 1.00 43.25 C ATOM 50 CD1 LEU A 5 -18.811 4.457 -0.103 1.00 71.32 C ATOM 51 CD2 LEU A 5 -20.843 5.215 -1.419 1.00 21.32 C ATOM 0 H LEU A 5 -21.940 1.032 -1.490 1.00 33.11 H new ATOM 0 HA LEU A 5 -19.734 2.782 -2.144 1.00 22.52 H new ATOM 0 HB2 LEU A 5 -21.882 2.940 -0.536 1.00 14.30 H new ATOM 0 HB3 LEU A 5 -20.665 2.459 0.629 1.00 14.30 H new ATOM 0 HG LEU A 5 -20.757 4.822 0.667 1.00 43.25 H new ATOM 0 HD11 LEU A 5 -18.500 5.499 -0.032 1.00 71.32 H new ATOM 0 HD12 LEU A 5 -18.500 3.924 0.796 1.00 71.32 H new ATOM 0 HD13 LEU A 5 -18.347 3.998 -0.976 1.00 71.32 H new ATOM 0 HD21 LEU A 5 -20.490 6.242 -1.322 1.00 21.32 H new ATOM 0 HD22 LEU A 5 -20.469 4.789 -2.350 1.00 21.32 H new ATOM 0 HD23 LEU A 5 -21.933 5.205 -1.428 1.00 21.32 H new ATOM 63 N PHE A 6 -19.262 0.207 -0.162 1.00 13.22 N ATOM 64 CA PHE A 6 -18.235 -0.653 0.400 1.00 45.35 C ATOM 65 C PHE A 6 -17.305 -1.184 -0.691 1.00 12.35 C ATOM 66 O PHE A 6 -16.098 -1.300 -0.481 1.00 20.13 O ATOM 67 CB PHE A 6 -18.953 -1.832 1.061 1.00 71.31 C ATOM 68 CG PHE A 6 -18.012 -2.857 1.697 1.00 15.12 C ATOM 69 CD1 PHE A 6 -17.398 -3.791 0.921 1.00 22.41 C ATOM 70 CD2 PHE A 6 -17.787 -2.834 3.038 1.00 1.11 C ATOM 71 CE1 PHE A 6 -16.525 -4.742 1.512 1.00 21.42 C ATOM 72 CE2 PHE A 6 -16.913 -3.785 3.629 1.00 0.02 C ATOM 73 CZ PHE A 6 -16.301 -4.719 2.853 1.00 33.41 C ATOM 0 H PHE A 6 -20.219 -0.079 0.045 1.00 13.22 H new ATOM 0 HA PHE A 6 -17.630 -0.093 1.113 1.00 45.35 H new ATOM 0 HB2 PHE A 6 -19.628 -1.450 1.827 1.00 71.31 H new ATOM 0 HB3 PHE A 6 -19.569 -2.334 0.315 1.00 71.31 H new ATOM 0 HD1 PHE A 6 -17.575 -3.809 -0.144 1.00 22.41 H new ATOM 0 HD2 PHE A 6 -18.273 -2.092 3.654 1.00 1.11 H new ATOM 0 HE1 PHE A 6 -16.039 -5.484 0.896 1.00 21.42 H new ATOM 0 HE2 PHE A 6 -16.735 -3.766 4.694 1.00 0.02 H new ATOM 0 HZ PHE A 6 -15.637 -5.443 3.302 1.00 33.41 H new ATOM 83 N LEU A 7 -17.900 -1.492 -1.833 1.00 73.51 N ATOM 84 CA LEU A 7 -17.140 -2.008 -2.959 1.00 14.12 C ATOM 85 C LEU A 7 -16.201 -0.917 -3.477 1.00 34.54 C ATOM 86 O LEU A 7 -15.067 -1.199 -3.860 1.00 41.23 O ATOM 87 CB LEU A 7 -18.079 -2.572 -4.028 1.00 0.52 C ATOM 88 CG LEU A 7 -18.420 -4.058 -3.905 1.00 44.54 C ATOM 89 CD1 LEU A 7 -17.316 -4.925 -4.511 1.00 73.31 C ATOM 90 CD2 LEU A 7 -18.712 -4.435 -2.451 1.00 73.23 C ATOM 0 H LEU A 7 -18.901 -1.394 -2.004 1.00 73.51 H new ATOM 0 HA LEU A 7 -16.515 -2.844 -2.646 1.00 14.12 H new ATOM 0 HB2 LEU A 7 -19.008 -2.003 -4.003 1.00 0.52 H new ATOM 0 HB3 LEU A 7 -17.628 -2.403 -5.006 1.00 0.52 H new ATOM 0 HG LEU A 7 -19.329 -4.249 -4.476 1.00 44.54 H new ATOM 0 HD11 LEU A 7 -17.583 -5.977 -4.411 1.00 73.31 H new ATOM 0 HD12 LEU A 7 -17.199 -4.680 -5.567 1.00 73.31 H new ATOM 0 HD13 LEU A 7 -16.378 -4.737 -3.989 1.00 73.31 H new ATOM 0 HD21 LEU A 7 -18.952 -5.497 -2.391 1.00 73.23 H new ATOM 0 HD22 LEU A 7 -17.835 -4.226 -1.838 1.00 73.23 H new ATOM 0 HD23 LEU A 7 -19.557 -3.851 -2.087 1.00 73.23 H new ATOM 102 N GLY A 8 -16.710 0.306 -3.475 1.00 12.23 N ATOM 103 CA GLY A 8 -15.931 1.441 -3.941 1.00 5.21 C ATOM 104 C GLY A 8 -14.923 1.887 -2.880 1.00 41.53 C ATOM 105 O GLY A 8 -13.967 2.598 -3.186 1.00 72.25 O ATOM 0 H GLY A 8 -17.652 0.536 -3.158 1.00 12.23 H new ATOM 0 HA2 GLY A 8 -15.405 1.174 -4.858 1.00 5.21 H new ATOM 0 HA3 GLY A 8 -16.597 2.268 -4.185 1.00 5.21 H new ATOM 109 N PHE A 9 -15.172 1.452 -1.653 1.00 32.14 N ATOM 110 CA PHE A 9 -14.298 1.797 -0.545 1.00 5.21 C ATOM 111 C PHE A 9 -13.035 0.933 -0.552 1.00 25.04 C ATOM 112 O PHE A 9 -12.061 1.246 0.130 1.00 2.11 O ATOM 113 CB PHE A 9 -15.079 1.527 0.742 1.00 74.54 C ATOM 114 CG PHE A 9 -14.905 2.604 1.815 1.00 35.42 C ATOM 115 CD1 PHE A 9 -15.489 3.821 1.657 1.00 22.33 C ATOM 116 CD2 PHE A 9 -14.166 2.343 2.926 1.00 4.33 C ATOM 117 CE1 PHE A 9 -15.327 4.821 2.651 1.00 43.33 C ATOM 118 CE2 PHE A 9 -14.004 3.343 3.921 1.00 64.13 C ATOM 119 CZ PHE A 9 -14.588 4.561 3.763 1.00 62.02 C ATOM 0 H PHE A 9 -15.967 0.864 -1.402 1.00 32.14 H new ATOM 0 HA PHE A 9 -13.992 2.840 -0.624 1.00 5.21 H new ATOM 0 HB2 PHE A 9 -16.138 1.438 0.500 1.00 74.54 H new ATOM 0 HB3 PHE A 9 -14.764 0.567 1.151 1.00 74.54 H new ATOM 0 HD1 PHE A 9 -16.077 4.027 0.775 1.00 22.33 H new ATOM 0 HD2 PHE A 9 -13.702 1.376 3.052 1.00 4.33 H new ATOM 0 HE1 PHE A 9 -15.790 5.788 2.525 1.00 43.33 H new ATOM 0 HE2 PHE A 9 -13.417 3.136 4.804 1.00 64.13 H new ATOM 0 HZ PHE A 9 -14.465 5.321 4.520 1.00 62.02 H new ATOM 129 N LEU A 10 -13.093 -0.135 -1.332 1.00 70.31 N ATOM 130 CA LEU A 10 -11.966 -1.046 -1.438 1.00 54.13 C ATOM 131 C LEU A 10 -10.801 -0.333 -2.128 1.00 62.40 C ATOM 132 O LEU A 10 -9.648 -0.731 -1.977 1.00 54.11 O ATOM 133 CB LEU A 10 -12.389 -2.344 -2.130 1.00 13.44 C ATOM 134 CG LEU A 10 -13.512 -3.131 -1.451 1.00 53.24 C ATOM 135 CD1 LEU A 10 -13.817 -4.421 -2.216 1.00 51.44 C ATOM 136 CD2 LEU A 10 -13.181 -3.400 0.019 1.00 31.23 C ATOM 0 H LEU A 10 -13.903 -0.391 -1.897 1.00 70.31 H new ATOM 0 HA LEU A 10 -11.619 -1.338 -0.447 1.00 54.13 H new ATOM 0 HB2 LEU A 10 -12.703 -2.105 -3.146 1.00 13.44 H new ATOM 0 HB3 LEU A 10 -11.516 -2.991 -2.210 1.00 13.44 H new ATOM 0 HG LEU A 10 -14.417 -2.523 -1.471 1.00 53.24 H new ATOM 0 HD11 LEU A 10 -14.619 -4.962 -1.713 1.00 51.44 H new ATOM 0 HD12 LEU A 10 -14.126 -4.177 -3.232 1.00 51.44 H new ATOM 0 HD13 LEU A 10 -12.924 -5.045 -2.249 1.00 51.44 H new ATOM 0 HD21 LEU A 10 -13.995 -3.961 0.479 1.00 31.23 H new ATOM 0 HD22 LEU A 10 -12.260 -3.979 0.084 1.00 31.23 H new ATOM 0 HD23 LEU A 10 -13.052 -2.453 0.542 1.00 31.23 H new ATOM 148 N GLY A 11 -11.145 0.709 -2.871 1.00 71.23 N ATOM 149 CA GLY A 11 -10.143 1.482 -3.585 1.00 71.12 C ATOM 150 C GLY A 11 -9.126 2.089 -2.616 1.00 30.15 C ATOM 151 O GLY A 11 -7.927 2.098 -2.893 1.00 4.13 O ATOM 0 H GLY A 11 -12.103 1.036 -2.994 1.00 71.23 H new ATOM 0 HA2 GLY A 11 -9.630 0.843 -4.304 1.00 71.12 H new ATOM 0 HA3 GLY A 11 -10.628 2.276 -4.153 1.00 71.12 H new ATOM 155 N ALA A 12 -9.642 2.582 -1.500 1.00 1.55 N ATOM 156 CA ALA A 12 -8.794 3.190 -0.489 1.00 10.43 C ATOM 157 C ALA A 12 -8.262 2.102 0.445 1.00 44.53 C ATOM 158 O ALA A 12 -7.592 2.401 1.434 1.00 34.51 O ATOM 159 CB ALA A 12 -9.583 4.266 0.259 1.00 5.22 C ATOM 0 H ALA A 12 -10.637 2.573 -1.274 1.00 1.55 H new ATOM 0 HA ALA A 12 -7.935 3.677 -0.950 1.00 10.43 H new ATOM 0 HB1 ALA A 12 -8.947 4.722 1.018 1.00 5.22 H new ATOM 0 HB2 ALA A 12 -9.914 5.030 -0.445 1.00 5.22 H new ATOM 0 HB3 ALA A 12 -10.451 3.814 0.738 1.00 5.22 H new ATOM 165 N ALA A 13 -8.580 0.863 0.101 1.00 41.51 N ATOM 166 CA ALA A 13 -8.142 -0.271 0.897 1.00 24.14 C ATOM 167 C ALA A 13 -6.807 -0.784 0.354 1.00 75.22 C ATOM 168 O ALA A 13 -6.408 -1.912 0.641 1.00 40.21 O ATOM 169 CB ALA A 13 -9.227 -1.349 0.890 1.00 71.12 C ATOM 0 H ALA A 13 -9.136 0.619 -0.719 1.00 41.51 H new ATOM 0 HA ALA A 13 -7.984 0.026 1.934 1.00 24.14 H new ATOM 0 HB1 ALA A 13 -8.899 -2.200 1.487 1.00 71.12 H new ATOM 0 HB2 ALA A 13 -10.146 -0.943 1.312 1.00 71.12 H new ATOM 0 HB3 ALA A 13 -9.411 -1.674 -0.134 1.00 71.12 H new ATOM 357 N LEU A 25 -8.677 -12.318 9.090 1.00 1.51 N ATOM 358 CA LEU A 25 -9.042 -12.450 10.491 1.00 12.25 C ATOM 359 C LEU A 25 -8.352 -11.349 11.299 1.00 43.11 C ATOM 360 O LEU A 25 -8.968 -10.738 12.172 1.00 13.24 O ATOM 361 CB LEU A 25 -8.738 -13.863 10.992 1.00 41.03 C ATOM 362 CG LEU A 25 -9.845 -14.900 10.784 1.00 54.23 C ATOM 363 CD1 LEU A 25 -9.284 -16.182 10.165 1.00 54.15 C ATOM 364 CD2 LEU A 25 -10.591 -15.174 12.092 1.00 21.52 C ATOM 0 HA LEU A 25 -10.116 -12.315 10.620 1.00 12.25 H new ATOM 0 HB2 LEU A 25 -7.836 -14.218 10.493 1.00 41.03 H new ATOM 0 HB3 LEU A 25 -8.513 -13.809 12.057 1.00 41.03 H new ATOM 0 HG LEU A 25 -10.569 -14.492 10.079 1.00 54.23 H new ATOM 0 HD11 LEU A 25 -10.090 -16.903 10.027 1.00 54.15 H new ATOM 0 HD12 LEU A 25 -8.833 -15.953 9.199 1.00 54.15 H new ATOM 0 HD13 LEU A 25 -8.528 -16.605 10.827 1.00 54.15 H new ATOM 0 HD21 LEU A 25 -11.372 -15.914 11.917 1.00 21.52 H new ATOM 0 HD22 LEU A 25 -9.892 -15.554 12.837 1.00 21.52 H new ATOM 0 HD23 LEU A 25 -11.041 -14.250 12.455 1.00 21.52 H new ATOM 376 N GLU A 26 -7.085 -11.130 10.981 1.00 31.11 N ATOM 377 CA GLU A 26 -6.306 -10.115 11.667 1.00 1.24 C ATOM 378 C GLU A 26 -6.832 -8.719 11.323 1.00 33.32 C ATOM 379 O GLU A 26 -6.690 -7.787 12.111 1.00 43.32 O ATOM 380 CB GLU A 26 -4.820 -10.239 11.324 1.00 52.24 C ATOM 381 CG GLU A 26 -3.951 -9.990 12.559 1.00 0.42 C ATOM 382 CD GLU A 26 -2.616 -9.351 12.169 1.00 61.23 C ATOM 383 OE1 GLU A 26 -1.861 -9.929 11.374 1.00 21.30 O ATOM 384 OE2 GLU A 26 -2.374 -8.213 12.724 1.00 42.30 O ATOM 0 H GLU A 26 -6.578 -11.639 10.257 1.00 31.11 H new ATOM 0 HA GLU A 26 -6.412 -10.268 12.741 1.00 1.24 H new ATOM 0 HB2 GLU A 26 -4.616 -11.233 10.926 1.00 52.24 H new ATOM 0 HB3 GLU A 26 -4.562 -9.524 10.543 1.00 52.24 H new ATOM 0 HG2 GLU A 26 -4.480 -9.340 13.256 1.00 0.42 H new ATOM 0 HG3 GLU A 26 -3.770 -10.932 13.077 1.00 0.42 H new ATOM 392 N LEU A 27 -7.429 -8.621 10.144 1.00 62.42 N ATOM 393 CA LEU A 27 -7.977 -7.356 9.686 1.00 25.44 C ATOM 394 C LEU A 27 -9.046 -6.880 10.673 1.00 53.53 C ATOM 395 O LEU A 27 -9.090 -5.703 11.026 1.00 43.11 O ATOM 396 CB LEU A 27 -8.483 -7.480 8.247 1.00 43.15 C ATOM 397 CG LEU A 27 -8.454 -6.197 7.413 1.00 73.54 C ATOM 398 CD1 LEU A 27 -8.352 -6.517 5.920 1.00 2.33 C ATOM 399 CD2 LEU A 27 -9.662 -5.313 7.728 1.00 44.30 C ATOM 0 H LEU A 27 -7.545 -9.397 9.492 1.00 62.42 H new ATOM 0 HA LEU A 27 -7.200 -6.592 9.662 1.00 25.44 H new ATOM 0 HB2 LEU A 27 -7.885 -8.235 7.737 1.00 43.15 H new ATOM 0 HB3 LEU A 27 -9.508 -7.849 8.274 1.00 43.15 H new ATOM 0 HG LEU A 27 -7.562 -5.632 7.683 1.00 73.54 H new ATOM 0 HD11 LEU A 27 -8.333 -5.589 5.349 1.00 2.33 H new ATOM 0 HD12 LEU A 27 -7.437 -7.078 5.730 1.00 2.33 H new ATOM 0 HD13 LEU A 27 -9.213 -7.112 5.616 1.00 2.33 H new ATOM 0 HD21 LEU A 27 -9.618 -4.408 7.123 1.00 44.30 H new ATOM 0 HD22 LEU A 27 -10.579 -5.857 7.502 1.00 44.30 H new ATOM 0 HD23 LEU A 27 -9.650 -5.044 8.784 1.00 44.30 H new ATOM 411 N ASP A 28 -9.880 -7.821 11.092 1.00 33.21 N ATOM 412 CA ASP A 28 -10.944 -7.513 12.032 1.00 24.04 C ATOM 413 C ASP A 28 -10.385 -7.541 13.455 1.00 44.25 C ATOM 414 O ASP A 28 -10.834 -6.787 14.318 1.00 3.31 O ATOM 415 CB ASP A 28 -12.071 -8.544 11.945 1.00 55.24 C ATOM 416 CG ASP A 28 -13.311 -8.219 12.782 1.00 35.34 C ATOM 417 OD1 ASP A 28 -13.810 -7.084 12.770 1.00 14.52 O ATOM 418 OD2 ASP A 28 -13.773 -9.203 13.476 1.00 24.30 O ATOM 0 H ASP A 28 -9.840 -8.797 10.798 1.00 33.21 H new ATOM 0 HA ASP A 28 -11.338 -6.527 11.785 1.00 24.04 H new ATOM 0 HB2 ASP A 28 -12.371 -8.645 10.902 1.00 55.24 H new ATOM 0 HB3 ASP A 28 -11.682 -9.512 12.260 1.00 55.24 H new ATOM 424 N LYS A 29 -9.415 -8.420 13.659 1.00 11.01 N ATOM 425 CA LYS A 29 -8.790 -8.557 14.964 1.00 35.11 C ATOM 426 C LYS A 29 -8.160 -7.222 15.365 1.00 60.02 C ATOM 427 O LYS A 29 -8.236 -6.819 16.525 1.00 51.30 O ATOM 428 CB LYS A 29 -7.805 -9.727 14.966 1.00 41.32 C ATOM 429 CG LYS A 29 -6.362 -9.229 15.069 1.00 32.34 C ATOM 430 CD LYS A 29 -5.386 -10.400 15.204 1.00 23.05 C ATOM 431 CE LYS A 29 -3.977 -9.904 15.534 1.00 3.43 C ATOM 432 NZ LYS A 29 -3.724 -9.992 16.990 1.00 31.51 N ATOM 0 H LYS A 29 -9.046 -9.045 12.942 1.00 11.01 H new ATOM 0 HA LYS A 29 -9.537 -8.798 15.721 1.00 35.11 H new ATOM 0 HB2 LYS A 29 -8.025 -10.391 15.802 1.00 41.32 H new ATOM 0 HB3 LYS A 29 -7.927 -10.312 14.054 1.00 41.32 H new ATOM 0 HG2 LYS A 29 -6.112 -8.643 14.185 1.00 32.34 H new ATOM 0 HG3 LYS A 29 -6.263 -8.567 15.929 1.00 32.34 H new ATOM 0 HD2 LYS A 29 -5.730 -11.076 15.987 1.00 23.05 H new ATOM 0 HD3 LYS A 29 -5.366 -10.971 14.276 1.00 23.05 H new ATOM 0 HE2 LYS A 29 -3.240 -10.499 14.994 1.00 3.43 H new ATOM 0 HE3 LYS A 29 -3.861 -8.873 15.200 1.00 3.43 H new ATOM 0 HZ1 LYS A 29 -2.763 -9.651 17.197 1.00 31.51 H new ATOM 0 HZ2 LYS A 29 -4.416 -9.406 17.499 1.00 31.51 H new ATOM 0 HZ3 LYS A 29 -3.815 -10.981 17.299 1.00 31.51 H new ATOM 445 N TRP A 30 -7.552 -6.572 14.384 1.00 35.13 N ATOM 446 CA TRP A 30 -6.909 -5.291 14.620 1.00 30.00 C ATOM 447 C TRP A 30 -7.969 -4.196 14.480 1.00 71.25 C ATOM 448 O TRP A 30 -8.099 -3.338 15.350 1.00 51.53 O ATOM 449 CB TRP A 30 -5.718 -5.093 13.681 1.00 13.04 C ATOM 450 CG TRP A 30 -6.098 -4.563 12.296 1.00 51.13 C ATOM 451 CD1 TRP A 30 -6.019 -5.199 11.119 1.00 64.03 C ATOM 452 CD2 TRP A 30 -6.624 -3.254 11.992 1.00 70.44 C ATOM 453 NE1 TRP A 30 -6.454 -4.398 10.083 1.00 33.24 N ATOM 454 CE2 TRP A 30 -6.833 -3.177 10.630 1.00 75.42 C ATOM 455 CE3 TRP A 30 -6.913 -2.170 12.839 1.00 3.12 C ATOM 456 CZ2 TRP A 30 -7.341 -2.038 9.995 1.00 50.31 C ATOM 457 CZ3 TRP A 30 -7.419 -1.038 12.189 1.00 43.04 C ATOM 458 CH2 TRP A 30 -7.635 -0.946 10.819 1.00 45.42 C ATOM 0 H TRP A 30 -7.491 -6.909 13.423 1.00 35.13 H new ATOM 0 HA TRP A 30 -6.495 -5.248 15.627 1.00 30.00 H new ATOM 0 HB2 TRP A 30 -5.015 -4.400 14.144 1.00 13.04 H new ATOM 0 HB3 TRP A 30 -5.198 -6.044 13.565 1.00 13.04 H new ATOM 0 HD1 TRP A 30 -5.660 -6.210 10.997 1.00 64.03 H new ATOM 0 HE1 TRP A 30 -6.491 -4.655 9.096 1.00 33.24 H new ATOM 0 HE3 TRP A 30 -6.757 -2.207 13.907 1.00 3.12 H new ATOM 0 HZ2 TRP A 30 -7.498 -2.004 8.927 1.00 50.31 H new ATOM 0 HZ3 TRP A 30 -7.658 -0.176 12.794 1.00 43.04 H new ATOM 0 HH2 TRP A 30 -8.028 -0.035 10.392 1.00 45.42 H new ATOM 469 N ALA A 31 -8.700 -4.263 13.378 1.00 33.53 N ATOM 470 CA ALA A 31 -9.745 -3.290 13.112 1.00 11.14 C ATOM 471 C ALA A 31 -10.754 -3.303 14.262 1.00 73.33 C ATOM 472 O ALA A 31 -11.515 -2.353 14.436 1.00 11.50 O ATOM 473 CB ALA A 31 -10.396 -3.594 11.762 1.00 32.35 C ATOM 0 H ALA A 31 -8.589 -4.977 12.658 1.00 33.53 H new ATOM 0 HA ALA A 31 -9.326 -2.285 13.052 1.00 11.14 H new ATOM 0 HB1 ALA A 31 -11.180 -2.863 11.563 1.00 32.35 H new ATOM 0 HB2 ALA A 31 -9.643 -3.542 10.975 1.00 32.35 H new ATOM 0 HB3 ALA A 31 -10.829 -4.594 11.784 1.00 32.35 H new ATOM 479 N SER A 32 -10.728 -4.393 15.016 1.00 13.54 N ATOM 480 CA SER A 32 -11.630 -4.543 16.145 1.00 3.12 C ATOM 481 C SER A 32 -11.465 -3.365 17.107 1.00 42.13 C ATOM 482 O SER A 32 -12.397 -3.014 17.829 1.00 1.20 O ATOM 483 CB SER A 32 -11.383 -5.865 16.875 1.00 44.31 C ATOM 484 OG SER A 32 -12.289 -6.882 16.458 1.00 52.22 O ATOM 0 H SER A 32 -10.097 -5.180 14.867 1.00 13.54 H new ATOM 0 HA SER A 32 -12.652 -4.554 15.767 1.00 3.12 H new ATOM 0 HB2 SER A 32 -10.360 -6.194 16.693 1.00 44.31 H new ATOM 0 HB3 SER A 32 -11.482 -5.710 17.949 1.00 44.31 H new ATOM 0 HG SER A 32 -12.108 -7.118 15.524 1.00 52.22 H new ATOM 490 N LEU A 33 -10.272 -2.788 17.087 1.00 64.44 N ATOM 491 CA LEU A 33 -9.973 -1.657 17.949 1.00 63.45 C ATOM 492 C LEU A 33 -11.075 -0.605 17.803 1.00 13.33 C ATOM 493 O LEU A 33 -11.494 0.001 18.788 1.00 10.31 O ATOM 494 CB LEU A 33 -8.569 -1.122 17.664 1.00 72.50 C ATOM 495 CG LEU A 33 -8.498 0.260 17.012 1.00 32.41 C ATOM 496 CD1 LEU A 33 -7.125 0.899 17.230 1.00 34.04 C ATOM 497 CD2 LEU A 33 -8.866 0.187 15.529 1.00 72.41 C ATOM 0 H LEU A 33 -9.501 -3.083 16.487 1.00 64.44 H new ATOM 0 HA LEU A 33 -9.964 -1.966 18.994 1.00 63.45 H new ATOM 0 HB2 LEU A 33 -8.017 -1.088 18.603 1.00 72.50 H new ATOM 0 HB3 LEU A 33 -8.055 -1.834 17.018 1.00 72.50 H new ATOM 0 HG LEU A 33 -9.234 0.903 17.495 1.00 32.41 H new ATOM 0 HD11 LEU A 33 -7.101 1.881 16.757 1.00 34.04 H new ATOM 0 HD12 LEU A 33 -6.939 1.007 18.299 1.00 34.04 H new ATOM 0 HD13 LEU A 33 -6.355 0.265 16.790 1.00 34.04 H new ATOM 0 HD21 LEU A 33 -8.807 1.183 15.090 1.00 72.41 H new ATOM 0 HD22 LEU A 33 -8.172 -0.478 15.014 1.00 72.41 H new ATOM 0 HD23 LEU A 33 -9.881 -0.196 15.424 1.00 72.41 H new ATOM 509 N TRP A 34 -11.511 -0.420 16.566 1.00 3.41 N ATOM 510 CA TRP A 34 -12.555 0.549 16.278 1.00 70.45 C ATOM 511 C TRP A 34 -13.722 0.285 17.232 1.00 1.44 C ATOM 512 O TRP A 34 -14.161 1.186 17.945 1.00 20.11 O ATOM 513 CB TRP A 34 -12.964 0.493 14.805 1.00 32.25 C ATOM 514 CG TRP A 34 -11.861 0.923 13.835 1.00 44.54 C ATOM 515 CD1 TRP A 34 -11.247 0.182 12.903 1.00 4.23 C ATOM 516 CD2 TRP A 34 -11.262 2.234 13.742 1.00 75.43 C ATOM 517 NE1 TRP A 34 -10.300 0.917 12.217 1.00 52.24 N ATOM 518 CE2 TRP A 34 -10.309 2.203 12.744 1.00 74.34 C ATOM 519 CE3 TRP A 34 -11.517 3.405 14.476 1.00 53.40 C ATOM 520 CZ2 TRP A 34 -9.535 3.314 12.389 1.00 24.44 C ATOM 521 CZ3 TRP A 34 -10.735 4.506 14.110 1.00 52.02 C ATOM 522 CH2 TRP A 34 -9.772 4.492 13.107 1.00 43.42 C ATOM 0 H TRP A 34 -11.161 -0.924 15.752 1.00 3.41 H new ATOM 0 HA TRP A 34 -12.194 1.564 16.442 1.00 70.45 H new ATOM 0 HB2 TRP A 34 -13.271 -0.524 14.562 1.00 32.25 H new ATOM 0 HB3 TRP A 34 -13.834 1.132 14.656 1.00 32.25 H new ATOM 0 HD1 TRP A 34 -11.465 -0.858 12.712 1.00 4.23 H new ATOM 0 HE1 TRP A 34 -9.704 0.578 11.462 1.00 52.24 H new ATOM 0 HE3 TRP A 34 -12.258 3.451 15.260 1.00 53.40 H new ATOM 0 HZ2 TRP A 34 -8.795 3.265 11.604 1.00 24.44 H new ATOM 0 HZ3 TRP A 34 -10.890 5.432 14.644 1.00 52.02 H new ATOM 0 HH2 TRP A 34 -9.209 5.386 12.883 1.00 43.42 H new