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 82:sc= 1.02 USER MOD ----------------------------------------------------------------- ATOM 27 N GLY A 3 -23.684 -1.872 -2.352 1.00 63.32 N ATOM 28 CA GLY A 3 -22.563 -2.675 -2.812 1.00 24.22 C ATOM 29 C GLY A 3 -21.460 -1.791 -3.398 1.00 74.42 C ATOM 30 O GLY A 3 -20.276 -2.067 -3.213 1.00 14.31 O ATOM 0 HA2 GLY A 3 -22.164 -3.258 -1.982 1.00 24.22 H new ATOM 0 HA3 GLY A 3 -22.904 -3.385 -3.566 1.00 24.22 H new ATOM 34 N ALA A 4 -21.888 -0.747 -4.092 1.00 15.52 N ATOM 35 CA ALA A 4 -20.951 0.177 -4.707 1.00 62.34 C ATOM 36 C ALA A 4 -20.327 1.059 -3.623 1.00 3.35 C ATOM 37 O ALA A 4 -19.232 1.590 -3.803 1.00 22.13 O ATOM 38 CB ALA A 4 -21.671 0.995 -5.781 1.00 23.21 C ATOM 0 H ALA A 4 -22.871 -0.521 -4.242 1.00 15.52 H new ATOM 0 HA ALA A 4 -20.143 -0.365 -5.198 1.00 62.34 H new ATOM 0 HB1 ALA A 4 -20.968 1.688 -6.243 1.00 23.21 H new ATOM 0 HB2 ALA A 4 -22.072 0.325 -6.541 1.00 23.21 H new ATOM 0 HB3 ALA A 4 -22.487 1.556 -5.325 1.00 23.21 H new ATOM 44 N LEU A 5 -21.052 1.189 -2.522 1.00 24.44 N ATOM 45 CA LEU A 5 -20.584 1.998 -1.409 1.00 12.22 C ATOM 46 C LEU A 5 -19.378 1.315 -0.759 1.00 21.22 C ATOM 47 O LEU A 5 -18.375 1.964 -0.470 1.00 73.41 O ATOM 48 CB LEU A 5 -21.728 2.283 -0.435 1.00 62.31 C ATOM 49 CG LEU A 5 -22.013 3.758 -0.146 1.00 41.03 C ATOM 50 CD1 LEU A 5 -20.764 4.464 0.386 1.00 14.22 C ATOM 51 CD2 LEU A 5 -22.585 4.458 -1.381 1.00 71.34 C ATOM 0 H LEU A 5 -21.960 0.748 -2.377 1.00 24.44 H new ATOM 0 HA LEU A 5 -20.247 2.973 -1.762 1.00 12.22 H new ATOM 0 HB2 LEU A 5 -22.637 1.829 -0.830 1.00 62.31 H new ATOM 0 HB3 LEU A 5 -21.507 1.785 0.509 1.00 62.31 H new ATOM 0 HG LEU A 5 -22.771 3.813 0.635 1.00 41.03 H new ATOM 0 HD11 LEU A 5 -20.994 5.511 0.583 1.00 14.22 H new ATOM 0 HD12 LEU A 5 -20.440 3.984 1.309 1.00 14.22 H new ATOM 0 HD13 LEU A 5 -19.967 4.401 -0.355 1.00 14.22 H new ATOM 0 HD21 LEU A 5 -22.779 5.505 -1.149 1.00 71.34 H new ATOM 0 HD22 LEU A 5 -21.868 4.395 -2.200 1.00 71.34 H new ATOM 0 HD23 LEU A 5 -23.516 3.973 -1.675 1.00 71.34 H new ATOM 63 N PHE A 6 -19.518 0.015 -0.550 1.00 32.21 N ATOM 64 CA PHE A 6 -18.453 -0.764 0.060 1.00 50.32 C ATOM 65 C PHE A 6 -17.315 -1.008 -0.933 1.00 50.12 C ATOM 66 O PHE A 6 -16.142 -0.920 -0.573 1.00 31.54 O ATOM 67 CB PHE A 6 -19.058 -2.109 0.466 1.00 72.31 C ATOM 68 CG PHE A 6 -18.096 -3.290 0.330 1.00 53.33 C ATOM 69 CD1 PHE A 6 -18.187 -4.122 -0.742 1.00 21.13 C ATOM 70 CD2 PHE A 6 -17.148 -3.509 1.280 1.00 54.12 C ATOM 71 CE1 PHE A 6 -17.294 -5.218 -0.869 1.00 74.30 C ATOM 72 CE2 PHE A 6 -16.254 -4.605 1.154 1.00 21.14 C ATOM 73 CZ PHE A 6 -16.347 -5.437 0.082 1.00 75.50 C ATOM 0 H PHE A 6 -20.353 -0.519 -0.792 1.00 32.21 H new ATOM 0 HA PHE A 6 -18.043 -0.228 0.916 1.00 50.32 H new ATOM 0 HB2 PHE A 6 -19.396 -2.046 1.500 1.00 72.31 H new ATOM 0 HB3 PHE A 6 -19.939 -2.299 -0.147 1.00 72.31 H new ATOM 0 HD1 PHE A 6 -18.939 -3.949 -1.497 1.00 21.13 H new ATOM 0 HD2 PHE A 6 -17.075 -2.849 2.131 1.00 54.12 H new ATOM 0 HE1 PHE A 6 -17.367 -5.878 -1.721 1.00 74.30 H new ATOM 0 HE2 PHE A 6 -15.501 -4.778 1.909 1.00 21.14 H new ATOM 0 HZ PHE A 6 -15.669 -6.272 -0.014 1.00 75.50 H new ATOM 83 N LEU A 7 -17.702 -1.311 -2.164 1.00 53.12 N ATOM 84 CA LEU A 7 -16.728 -1.569 -3.211 1.00 11.34 C ATOM 85 C LEU A 7 -15.734 -0.408 -3.276 1.00 71.21 C ATOM 86 O LEU A 7 -14.523 -0.622 -3.281 1.00 62.45 O ATOM 87 CB LEU A 7 -17.432 -1.850 -4.540 1.00 32.25 C ATOM 88 CG LEU A 7 -17.326 -3.282 -5.067 1.00 74.13 C ATOM 89 CD1 LEU A 7 -17.353 -4.292 -3.918 1.00 33.11 C ATOM 90 CD2 LEU A 7 -18.411 -3.567 -6.106 1.00 10.53 C ATOM 0 H LEU A 7 -18.676 -1.383 -2.459 1.00 53.12 H new ATOM 0 HA LEU A 7 -16.154 -2.467 -2.984 1.00 11.34 H new ATOM 0 HB2 LEU A 7 -18.488 -1.603 -4.428 1.00 32.25 H new ATOM 0 HB3 LEU A 7 -17.025 -1.176 -5.293 1.00 32.25 H new ATOM 0 HG LEU A 7 -16.365 -3.390 -5.569 1.00 74.13 H new ATOM 0 HD11 LEU A 7 -17.276 -5.302 -4.320 1.00 33.11 H new ATOM 0 HD12 LEU A 7 -16.514 -4.103 -3.248 1.00 33.11 H new ATOM 0 HD13 LEU A 7 -18.288 -4.191 -3.367 1.00 33.11 H new ATOM 0 HD21 LEU A 7 -18.312 -4.592 -6.464 1.00 10.53 H new ATOM 0 HD22 LEU A 7 -19.393 -3.434 -5.652 1.00 10.53 H new ATOM 0 HD23 LEU A 7 -18.302 -2.878 -6.944 1.00 10.53 H new ATOM 102 N GLY A 8 -16.283 0.797 -3.324 1.00 31.02 N ATOM 103 CA GLY A 8 -15.460 1.992 -3.389 1.00 62.34 C ATOM 104 C GLY A 8 -14.601 2.134 -2.130 1.00 43.31 C ATOM 105 O GLY A 8 -13.621 2.878 -2.125 1.00 63.23 O ATOM 0 H GLY A 8 -17.288 0.971 -3.319 1.00 31.02 H new ATOM 0 HA2 GLY A 8 -14.818 1.949 -4.269 1.00 62.34 H new ATOM 0 HA3 GLY A 8 -16.096 2.870 -3.501 1.00 62.34 H new ATOM 109 N PHE A 9 -14.999 1.410 -1.095 1.00 41.23 N ATOM 110 CA PHE A 9 -14.278 1.446 0.165 1.00 54.24 C ATOM 111 C PHE A 9 -13.056 0.525 0.124 1.00 43.40 C ATOM 112 O PHE A 9 -12.117 0.698 0.901 1.00 34.45 O ATOM 113 CB PHE A 9 -15.240 0.948 1.245 1.00 73.33 C ATOM 114 CG PHE A 9 -15.325 1.859 2.471 1.00 24.11 C ATOM 115 CD1 PHE A 9 -14.304 1.889 3.369 1.00 61.32 C ATOM 116 CD2 PHE A 9 -16.422 2.640 2.663 1.00 44.34 C ATOM 117 CE1 PHE A 9 -14.383 2.735 4.507 1.00 10.34 C ATOM 118 CE2 PHE A 9 -16.501 3.486 3.800 1.00 23.12 C ATOM 119 CZ PHE A 9 -15.480 3.516 4.698 1.00 71.31 C ATOM 0 H PHE A 9 -15.812 0.794 -1.103 1.00 41.23 H new ATOM 0 HA PHE A 9 -13.930 2.459 0.366 1.00 54.24 H new ATOM 0 HB2 PHE A 9 -16.235 0.846 0.812 1.00 73.33 H new ATOM 0 HB3 PHE A 9 -14.928 -0.046 1.565 1.00 73.33 H new ATOM 0 HD1 PHE A 9 -13.433 1.269 3.217 1.00 61.32 H new ATOM 0 HD2 PHE A 9 -17.233 2.616 1.950 1.00 44.34 H new ATOM 0 HE1 PHE A 9 -13.572 2.758 5.220 1.00 10.34 H new ATOM 0 HE2 PHE A 9 -17.372 4.106 3.952 1.00 23.12 H new ATOM 0 HZ PHE A 9 -15.540 4.160 5.563 1.00 71.31 H new ATOM 129 N LEU A 10 -13.106 -0.431 -0.791 1.00 35.43 N ATOM 130 CA LEU A 10 -12.015 -1.379 -0.944 1.00 33.13 C ATOM 131 C LEU A 10 -10.783 -0.649 -1.480 1.00 42.15 C ATOM 132 O LEU A 10 -9.657 -1.115 -1.310 1.00 42.10 O ATOM 133 CB LEU A 10 -12.451 -2.564 -1.808 1.00 31.40 C ATOM 134 CG LEU A 10 -13.544 -3.458 -1.217 1.00 50.45 C ATOM 135 CD1 LEU A 10 -13.905 -4.591 -2.180 1.00 5.21 C ATOM 136 CD2 LEU A 10 -13.135 -3.985 0.161 1.00 12.02 C ATOM 0 H LEU A 10 -13.885 -0.570 -1.435 1.00 35.43 H new ATOM 0 HA LEU A 10 -11.741 -1.803 0.022 1.00 33.13 H new ATOM 0 HB2 LEU A 10 -12.802 -2.180 -2.766 1.00 31.40 H new ATOM 0 HB3 LEU A 10 -11.576 -3.181 -2.013 1.00 31.40 H new ATOM 0 HG LEU A 10 -14.441 -2.855 -1.078 1.00 50.45 H new ATOM 0 HD11 LEU A 10 -14.684 -5.211 -1.736 1.00 5.21 H new ATOM 0 HD12 LEU A 10 -14.267 -4.170 -3.118 1.00 5.21 H new ATOM 0 HD13 LEU A 10 -13.022 -5.200 -2.373 1.00 5.21 H new ATOM 0 HD21 LEU A 10 -13.929 -4.617 0.559 1.00 12.02 H new ATOM 0 HD22 LEU A 10 -12.218 -4.567 0.070 1.00 12.02 H new ATOM 0 HD23 LEU A 10 -12.967 -3.146 0.836 1.00 12.02 H new ATOM 148 N GLY A 11 -11.036 0.486 -2.116 1.00 62.31 N ATOM 149 CA GLY A 11 -9.961 1.285 -2.678 1.00 65.21 C ATOM 150 C GLY A 11 -8.957 1.691 -1.597 1.00 53.32 C ATOM 151 O GLY A 11 -7.750 1.689 -1.835 1.00 71.41 O ATOM 0 H GLY A 11 -11.970 0.871 -2.254 1.00 62.31 H new ATOM 0 HA2 GLY A 11 -9.452 0.719 -3.458 1.00 65.21 H new ATOM 0 HA3 GLY A 11 -10.374 2.177 -3.149 1.00 65.21 H new ATOM 155 N ALA A 12 -9.492 2.029 -0.434 1.00 64.04 N ATOM 156 CA ALA A 12 -8.658 2.436 0.684 1.00 33.04 C ATOM 157 C ALA A 12 -8.028 1.196 1.322 1.00 65.02 C ATOM 158 O ALA A 12 -6.966 1.282 1.938 1.00 13.32 O ATOM 159 CB ALA A 12 -9.495 3.242 1.679 1.00 51.23 C ATOM 0 H ALA A 12 -10.494 2.030 -0.241 1.00 64.04 H new ATOM 0 HA ALA A 12 -7.847 3.080 0.344 1.00 33.04 H new ATOM 0 HB1 ALA A 12 -8.869 3.547 2.518 1.00 51.23 H new ATOM 0 HB2 ALA A 12 -9.896 4.127 1.184 1.00 51.23 H new ATOM 0 HB3 ALA A 12 -10.317 2.627 2.045 1.00 51.23 H new ATOM 165 N ALA A 13 -8.709 0.072 1.154 1.00 61.04 N ATOM 166 CA ALA A 13 -8.229 -1.184 1.706 1.00 3.33 C ATOM 167 C ALA A 13 -6.941 -1.592 0.988 1.00 64.33 C ATOM 168 O ALA A 13 -6.170 -2.401 1.502 1.00 53.22 O ATOM 169 CB ALA A 13 -9.324 -2.245 1.587 1.00 24.31 C ATOM 0 H ALA A 13 -9.589 0.005 0.643 1.00 61.04 H new ATOM 0 HA ALA A 13 -7.995 -1.074 2.765 1.00 3.33 H new ATOM 0 HB1 ALA A 13 -8.964 -3.187 2.001 1.00 24.31 H new ATOM 0 HB2 ALA A 13 -10.207 -1.920 2.138 1.00 24.31 H new ATOM 0 HB3 ALA A 13 -9.582 -2.385 0.537 1.00 24.31 H new ATOM 357 N LEU A 25 10.720 -2.661 -11.841 1.00 63.33 N ATOM 358 CA LEU A 25 11.474 -1.671 -12.592 1.00 62.32 C ATOM 359 C LEU A 25 12.429 -0.939 -11.646 1.00 5.04 C ATOM 360 O LEU A 25 13.616 -0.803 -11.940 1.00 24.11 O ATOM 361 CB LEU A 25 10.528 -0.741 -13.353 1.00 5.13 C ATOM 362 CG LEU A 25 11.181 0.184 -14.383 1.00 12.12 C ATOM 363 CD1 LEU A 25 11.452 1.565 -13.786 1.00 62.34 C ATOM 364 CD2 LEU A 25 12.447 -0.449 -14.963 1.00 14.12 C ATOM 0 HA LEU A 25 12.087 -2.155 -13.353 1.00 62.32 H new ATOM 0 HB2 LEU A 25 9.783 -1.351 -13.863 1.00 5.13 H new ATOM 0 HB3 LEU A 25 9.994 -0.126 -12.628 1.00 5.13 H new ATOM 0 HG LEU A 25 10.483 0.322 -15.209 1.00 12.12 H new ATOM 0 HD11 LEU A 25 11.916 2.202 -14.539 1.00 62.34 H new ATOM 0 HD12 LEU A 25 10.512 2.012 -13.462 1.00 62.34 H new ATOM 0 HD13 LEU A 25 12.121 1.467 -12.931 1.00 62.34 H new ATOM 0 HD21 LEU A 25 12.891 0.229 -15.692 1.00 14.12 H new ATOM 0 HD22 LEU A 25 13.160 -0.637 -14.160 1.00 14.12 H new ATOM 0 HD23 LEU A 25 12.193 -1.390 -15.450 1.00 14.12 H new ATOM 376 N GLU A 26 11.874 -0.485 -10.531 1.00 1.24 N ATOM 377 CA GLU A 26 12.661 0.231 -9.542 1.00 34.31 C ATOM 378 C GLU A 26 13.508 -0.750 -8.727 1.00 3.33 C ATOM 379 O GLU A 26 14.544 -0.375 -8.182 1.00 13.50 O ATOM 380 CB GLU A 26 11.764 1.069 -8.630 1.00 63.52 C ATOM 381 CG GLU A 26 12.240 2.522 -8.577 1.00 2.24 C ATOM 382 CD GLU A 26 12.223 3.053 -7.143 1.00 32.11 C ATOM 383 OE1 GLU A 26 13.275 3.102 -6.487 1.00 13.23 O ATOM 384 OE2 GLU A 26 11.066 3.425 -6.712 1.00 3.43 O ATOM 0 H GLU A 26 10.889 -0.599 -10.291 1.00 1.24 H new ATOM 0 HA GLU A 26 13.331 0.914 -10.064 1.00 34.31 H new ATOM 0 HB2 GLU A 26 10.736 1.032 -8.991 1.00 63.52 H new ATOM 0 HB3 GLU A 26 11.764 0.646 -7.626 1.00 63.52 H new ATOM 0 HG2 GLU A 26 13.249 2.593 -8.983 1.00 2.24 H new ATOM 0 HG3 GLU A 26 11.600 3.141 -9.205 1.00 2.24 H new ATOM 392 N LEU A 27 13.034 -1.985 -8.671 1.00 33.34 N ATOM 393 CA LEU A 27 13.734 -3.023 -7.932 1.00 45.45 C ATOM 394 C LEU A 27 15.133 -3.210 -8.525 1.00 20.45 C ATOM 395 O LEU A 27 16.119 -3.268 -7.793 1.00 21.23 O ATOM 396 CB LEU A 27 12.904 -4.307 -7.895 1.00 14.51 C ATOM 397 CG LEU A 27 13.462 -5.441 -7.032 1.00 14.30 C ATOM 398 CD1 LEU A 27 12.345 -6.133 -6.248 1.00 52.21 C ATOM 399 CD2 LEU A 27 14.266 -6.431 -7.878 1.00 42.43 C ATOM 0 H LEU A 27 12.174 -2.291 -9.125 1.00 33.34 H new ATOM 0 HA LEU A 27 13.866 -2.727 -6.891 1.00 45.45 H new ATOM 0 HB2 LEU A 27 11.905 -4.060 -7.535 1.00 14.51 H new ATOM 0 HB3 LEU A 27 12.793 -4.674 -8.915 1.00 14.51 H new ATOM 0 HG LEU A 27 14.148 -5.009 -6.304 1.00 14.30 H new ATOM 0 HD11 LEU A 27 12.768 -6.935 -5.643 1.00 52.21 H new ATOM 0 HD12 LEU A 27 11.854 -5.409 -5.598 1.00 52.21 H new ATOM 0 HD13 LEU A 27 11.616 -6.549 -6.944 1.00 52.21 H new ATOM 0 HD21 LEU A 27 14.651 -7.226 -7.240 1.00 42.43 H new ATOM 0 HD22 LEU A 27 13.622 -6.861 -8.645 1.00 42.43 H new ATOM 0 HD23 LEU A 27 15.099 -5.912 -8.353 1.00 42.43 H new ATOM 411 N ASP A 28 15.173 -3.298 -9.846 1.00 23.02 N ATOM 412 CA ASP A 28 16.433 -3.477 -10.547 1.00 71.24 C ATOM 413 C ASP A 28 17.142 -2.127 -10.666 1.00 60.24 C ATOM 414 O ASP A 28 18.353 -2.074 -10.874 1.00 3.22 O ATOM 415 CB ASP A 28 16.206 -4.019 -11.959 1.00 4.43 C ATOM 416 CG ASP A 28 17.430 -4.668 -12.607 1.00 15.21 C ATOM 417 OD1 ASP A 28 17.552 -4.715 -13.840 1.00 43.44 O ATOM 418 OD2 ASP A 28 18.294 -5.149 -11.778 1.00 13.30 O ATOM 0 H ASP A 28 14.352 -3.249 -10.450 1.00 23.02 H new ATOM 0 HA ASP A 28 17.035 -4.188 -9.981 1.00 71.24 H new ATOM 0 HB2 ASP A 28 15.400 -4.752 -11.925 1.00 4.43 H new ATOM 0 HB3 ASP A 28 15.867 -3.202 -12.596 1.00 4.43 H new ATOM 424 N LYS A 29 16.357 -1.069 -10.528 1.00 65.42 N ATOM 425 CA LYS A 29 16.895 0.278 -10.616 1.00 4.13 C ATOM 426 C LYS A 29 17.749 0.565 -9.380 1.00 31.13 C ATOM 427 O LYS A 29 18.831 1.141 -9.489 1.00 62.20 O ATOM 428 CB LYS A 29 15.768 1.292 -10.833 1.00 14.54 C ATOM 429 CG LYS A 29 16.321 2.625 -11.341 1.00 2.21 C ATOM 430 CD LYS A 29 16.012 3.756 -10.358 1.00 12.51 C ATOM 431 CE LYS A 29 14.873 4.637 -10.876 1.00 32.31 C ATOM 432 NZ LYS A 29 15.395 5.674 -11.793 1.00 42.23 N ATOM 0 H LYS A 29 15.353 -1.117 -10.356 1.00 65.42 H new ATOM 0 HA LYS A 29 17.549 0.370 -11.483 1.00 4.13 H new ATOM 0 HB2 LYS A 29 15.050 0.895 -11.550 1.00 14.54 H new ATOM 0 HB3 LYS A 29 15.231 1.450 -9.898 1.00 14.54 H new ATOM 0 HG2 LYS A 29 17.399 2.546 -11.483 1.00 2.21 H new ATOM 0 HG3 LYS A 29 15.888 2.856 -12.314 1.00 2.21 H new ATOM 0 HD2 LYS A 29 15.740 3.337 -9.389 1.00 12.51 H new ATOM 0 HD3 LYS A 29 16.904 4.363 -10.204 1.00 12.51 H new ATOM 0 HE2 LYS A 29 14.137 4.022 -11.394 1.00 32.31 H new ATOM 0 HE3 LYS A 29 14.361 5.109 -10.038 1.00 32.31 H new ATOM 0 HZ1 LYS A 29 14.609 6.263 -12.135 1.00 42.23 H new ATOM 0 HZ2 LYS A 29 16.080 6.271 -11.288 1.00 42.23 H new ATOM 0 HZ3 LYS A 29 15.863 5.218 -12.602 1.00 42.23 H new ATOM 445 N TRP A 30 17.232 0.150 -8.233 1.00 32.33 N ATOM 446 CA TRP A 30 17.933 0.354 -6.978 1.00 61.15 C ATOM 447 C TRP A 30 18.921 -0.801 -6.794 1.00 21.54 C ATOM 448 O TRP A 30 20.075 -0.583 -6.432 1.00 52.34 O ATOM 449 CB TRP A 30 16.949 0.490 -5.815 1.00 61.35 C ATOM 450 CG TRP A 30 16.381 -0.843 -5.321 1.00 5.24 C ATOM 451 CD1 TRP A 30 15.141 -1.322 -5.487 1.00 30.22 C ATOM 452 CD2 TRP A 30 17.087 -1.852 -4.570 1.00 41.21 C ATOM 453 NE1 TRP A 30 14.997 -2.563 -4.900 1.00 22.05 N ATOM 454 CE2 TRP A 30 16.218 -2.896 -4.325 1.00 3.22 C ATOM 455 CE3 TRP A 30 18.416 -1.883 -4.113 1.00 35.13 C ATOM 456 CZ2 TRP A 30 16.582 -4.046 -3.615 1.00 23.54 C ATOM 457 CZ3 TRP A 30 18.764 -3.040 -3.406 1.00 62.53 C ATOM 458 CH2 TRP A 30 17.901 -4.099 -3.149 1.00 3.24 C ATOM 0 H TRP A 30 16.335 -0.327 -8.147 1.00 32.33 H new ATOM 0 HA TRP A 30 18.491 1.290 -6.997 1.00 61.15 H new ATOM 0 HB2 TRP A 30 17.450 0.990 -4.986 1.00 61.35 H new ATOM 0 HB3 TRP A 30 16.124 1.133 -6.123 1.00 61.35 H new ATOM 0 HD1 TRP A 30 14.354 -0.803 -6.013 1.00 30.22 H new ATOM 0 HE1 TRP A 30 14.150 -3.131 -4.890 1.00 22.05 H new ATOM 0 HE3 TRP A 30 19.113 -1.078 -4.293 1.00 35.13 H new ATOM 0 HZ2 TRP A 30 15.883 -4.849 -3.436 1.00 23.54 H new ATOM 0 HZ3 TRP A 30 19.775 -3.115 -3.034 1.00 62.53 H new ATOM 0 HH2 TRP A 30 18.246 -4.958 -2.593 1.00 3.24 H new ATOM 469 N ALA A 31 18.429 -2.003 -7.052 1.00 71.31 N ATOM 470 CA ALA A 31 19.252 -3.193 -6.919 1.00 42.22 C ATOM 471 C ALA A 31 20.458 -3.080 -7.854 1.00 12.31 C ATOM 472 O ALA A 31 21.469 -3.751 -7.654 1.00 50.24 O ATOM 473 CB ALA A 31 18.406 -4.435 -7.207 1.00 41.24 C ATOM 0 H ALA A 31 17.470 -2.179 -7.353 1.00 71.31 H new ATOM 0 HA ALA A 31 19.630 -3.286 -5.901 1.00 42.22 H new ATOM 0 HB1 ALA A 31 19.024 -5.327 -7.107 1.00 41.24 H new ATOM 0 HB2 ALA A 31 17.580 -4.485 -6.498 1.00 41.24 H new ATOM 0 HB3 ALA A 31 18.011 -4.379 -8.221 1.00 41.24 H new ATOM 479 N SER A 32 20.312 -2.225 -8.857 1.00 31.54 N ATOM 480 CA SER A 32 21.375 -2.016 -9.824 1.00 62.21 C ATOM 481 C SER A 32 22.655 -1.581 -9.107 1.00 51.33 C ATOM 482 O SER A 32 23.758 -1.810 -9.602 1.00 31.25 O ATOM 483 CB SER A 32 20.972 -0.975 -10.869 1.00 45.14 C ATOM 484 OG SER A 32 20.408 -1.575 -12.031 1.00 51.21 O ATOM 0 H SER A 32 19.472 -1.669 -9.020 1.00 31.54 H new ATOM 0 HA SER A 32 21.558 -2.958 -10.341 1.00 62.21 H new ATOM 0 HB2 SER A 32 20.252 -0.283 -10.432 1.00 45.14 H new ATOM 0 HB3 SER A 32 21.846 -0.388 -11.152 1.00 45.14 H new ATOM 0 HG SER A 32 19.463 -1.777 -11.869 1.00 51.21 H new ATOM 490 N LEU A 33 22.466 -0.959 -7.952 1.00 34.20 N ATOM 491 CA LEU A 33 23.592 -0.490 -7.162 1.00 13.11 C ATOM 492 C LEU A 33 24.577 -1.641 -6.950 1.00 33.31 C ATOM 493 O LEU A 33 25.786 -1.426 -6.884 1.00 65.34 O ATOM 494 CB LEU A 33 23.104 0.149 -5.860 1.00 22.33 C ATOM 495 CG LEU A 33 23.189 -0.729 -4.609 1.00 4.31 C ATOM 496 CD1 LEU A 33 23.035 0.111 -3.340 1.00 72.12 C ATOM 497 CD2 LEU A 33 22.171 -1.869 -4.669 1.00 20.22 C ATOM 0 H LEU A 33 21.550 -0.769 -7.545 1.00 34.20 H new ATOM 0 HA LEU A 33 24.129 0.295 -7.694 1.00 13.11 H new ATOM 0 HB2 LEU A 33 23.683 1.055 -5.684 1.00 22.33 H new ATOM 0 HB3 LEU A 33 22.067 0.455 -5.995 1.00 22.33 H new ATOM 0 HG LEU A 33 24.179 -1.184 -4.577 1.00 4.31 H new ATOM 0 HD11 LEU A 33 23.099 -0.536 -2.465 1.00 72.12 H new ATOM 0 HD12 LEU A 33 23.829 0.857 -3.299 1.00 72.12 H new ATOM 0 HD13 LEU A 33 22.067 0.612 -3.351 1.00 72.12 H new ATOM 0 HD21 LEU A 33 22.253 -2.477 -3.768 1.00 20.22 H new ATOM 0 HD22 LEU A 33 21.165 -1.455 -4.737 1.00 20.22 H new ATOM 0 HD23 LEU A 33 22.369 -2.488 -5.544 1.00 20.22 H new ATOM 509 N TRP A 34 24.022 -2.841 -6.849 1.00 41.33 N ATOM 510 CA TRP A 34 24.836 -4.027 -6.646 1.00 12.53 C ATOM 511 C TRP A 34 25.778 -4.164 -7.844 1.00 13.31 C ATOM 512 O TRP A 34 26.997 -4.104 -7.691 1.00 70.04 O ATOM 513 CB TRP A 34 23.961 -5.262 -6.430 1.00 35.12 C ATOM 514 CG TRP A 34 23.052 -5.175 -5.201 1.00 44.44 C ATOM 515 CD1 TRP A 34 21.714 -5.234 -5.159 1.00 43.32 C ATOM 516 CD2 TRP A 34 23.474 -5.007 -3.831 1.00 14.24 C ATOM 517 NE1 TRP A 34 21.245 -5.118 -3.867 1.00 23.22 N ATOM 518 CE2 TRP A 34 22.348 -4.975 -3.034 1.00 31.23 C ATOM 519 CE3 TRP A 34 24.763 -4.888 -3.283 1.00 4.43 C ATOM 520 CZ2 TRP A 34 22.398 -4.825 -1.643 1.00 44.10 C ATOM 521 CZ3 TRP A 34 24.796 -4.737 -1.892 1.00 30.04 C ATOM 522 CH2 TRP A 34 23.672 -4.702 -1.076 1.00 75.44 C ATOM 0 H TRP A 34 23.019 -3.017 -6.904 1.00 41.33 H new ATOM 0 HA TRP A 34 25.435 -3.933 -5.740 1.00 12.53 H new ATOM 0 HB2 TRP A 34 23.344 -5.417 -7.315 1.00 35.12 H new ATOM 0 HB3 TRP A 34 24.603 -6.137 -6.333 1.00 35.12 H new ATOM 0 HD1 TRP A 34 21.083 -5.357 -6.027 1.00 43.32 H new ATOM 0 HE1 TRP A 34 20.267 -5.134 -3.576 1.00 23.22 H new ATOM 0 HE3 TRP A 34 25.657 -4.911 -3.888 1.00 4.43 H new ATOM 0 HZ2 TRP A 34 21.502 -4.805 -1.040 1.00 44.10 H new ATOM 0 HZ3 TRP A 34 25.763 -4.641 -1.420 1.00 30.04 H new ATOM 0 HH2 TRP A 34 23.781 -4.580 -0.008 1.00 75.44 H new