USER MOD reduce.3.24.130724 H: found=0, std=0, add=159, rem=0, adj=2 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+ 137:sc= -0.331 (180deg=-1.61!) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 27 N GLY A 3 -24.061 -1.724 -1.376 1.00 3.03 N ATOM 28 CA GLY A 3 -22.831 -2.495 -1.431 1.00 74.22 C ATOM 29 C GLY A 3 -21.790 -1.805 -2.314 1.00 71.14 C ATOM 30 O GLY A 3 -20.593 -1.867 -2.035 1.00 21.20 O ATOM 0 HA2 GLY A 3 -22.432 -2.622 -0.425 1.00 74.22 H new ATOM 0 HA3 GLY A 3 -23.040 -3.492 -1.820 1.00 74.22 H new ATOM 34 N ALA A 4 -22.283 -1.162 -3.363 1.00 55.33 N ATOM 35 CA ALA A 4 -21.410 -0.461 -4.289 1.00 20.02 C ATOM 36 C ALA A 4 -20.574 0.562 -3.519 1.00 41.41 C ATOM 37 O ALA A 4 -19.467 0.905 -3.935 1.00 34.25 O ATOM 38 CB ALA A 4 -22.250 0.184 -5.393 1.00 50.12 C ATOM 0 H ALA A 4 -23.276 -1.112 -3.592 1.00 55.33 H new ATOM 0 HA ALA A 4 -20.721 -1.156 -4.768 1.00 20.02 H new ATOM 0 HB1 ALA A 4 -21.595 0.710 -6.088 1.00 50.12 H new ATOM 0 HB2 ALA A 4 -22.802 -0.588 -5.928 1.00 50.12 H new ATOM 0 HB3 ALA A 4 -22.952 0.891 -4.950 1.00 50.12 H new ATOM 44 N LEU A 5 -21.133 1.023 -2.411 1.00 71.53 N ATOM 45 CA LEU A 5 -20.452 2.000 -1.578 1.00 2.32 C ATOM 46 C LEU A 5 -19.291 1.322 -0.848 1.00 62.32 C ATOM 47 O LEU A 5 -18.248 1.936 -0.628 1.00 60.30 O ATOM 48 CB LEU A 5 -21.445 2.693 -0.644 1.00 20.43 C ATOM 49 CG LEU A 5 -21.275 4.205 -0.485 1.00 20.21 C ATOM 50 CD1 LEU A 5 -21.437 4.919 -1.828 1.00 61.21 C ATOM 51 CD2 LEU A 5 -22.229 4.757 0.576 1.00 32.31 C ATOM 0 H LEU A 5 -22.051 0.738 -2.070 1.00 71.53 H new ATOM 0 HA LEU A 5 -20.023 2.791 -2.193 1.00 2.32 H new ATOM 0 HB2 LEU A 5 -22.453 2.497 -1.009 1.00 20.43 H new ATOM 0 HB3 LEU A 5 -21.368 2.233 0.341 1.00 20.43 H new ATOM 0 HG LEU A 5 -20.260 4.399 -0.137 1.00 20.21 H new ATOM 0 HD11 LEU A 5 -21.311 5.993 -1.687 1.00 61.21 H new ATOM 0 HD12 LEU A 5 -20.684 4.554 -2.527 1.00 61.21 H new ATOM 0 HD13 LEU A 5 -22.431 4.720 -2.229 1.00 61.21 H new ATOM 0 HD21 LEU A 5 -22.087 5.834 0.668 1.00 32.31 H new ATOM 0 HD22 LEU A 5 -23.258 4.551 0.282 1.00 32.31 H new ATOM 0 HD23 LEU A 5 -22.023 4.280 1.534 1.00 32.31 H new ATOM 63 N PHE A 6 -19.511 0.065 -0.492 1.00 14.14 N ATOM 64 CA PHE A 6 -18.496 -0.704 0.208 1.00 42.24 C ATOM 65 C PHE A 6 -17.368 -1.113 -0.741 1.00 74.44 C ATOM 66 O PHE A 6 -16.194 -1.060 -0.374 1.00 45.52 O ATOM 67 CB PHE A 6 -19.179 -1.963 0.745 1.00 5.53 C ATOM 68 CG PHE A 6 -18.206 -3.042 1.224 1.00 51.51 C ATOM 69 CD1 PHE A 6 -18.075 -3.297 2.554 1.00 0.32 C ATOM 70 CD2 PHE A 6 -17.472 -3.746 0.320 1.00 64.31 C ATOM 71 CE1 PHE A 6 -17.172 -4.299 2.998 1.00 21.51 C ATOM 72 CE2 PHE A 6 -16.570 -4.747 0.766 1.00 75.22 C ATOM 73 CZ PHE A 6 -16.438 -5.002 2.095 1.00 33.31 C ATOM 0 H PHE A 6 -20.378 -0.440 -0.675 1.00 14.14 H new ATOM 0 HA PHE A 6 -18.061 -0.106 1.009 1.00 42.24 H new ATOM 0 HB2 PHE A 6 -19.833 -1.685 1.572 1.00 5.53 H new ATOM 0 HB3 PHE A 6 -19.813 -2.381 -0.036 1.00 5.53 H new ATOM 0 HD1 PHE A 6 -18.657 -2.738 3.271 1.00 0.32 H new ATOM 0 HD2 PHE A 6 -17.576 -3.543 -0.736 1.00 64.31 H new ATOM 0 HE1 PHE A 6 -17.068 -4.503 4.054 1.00 21.51 H new ATOM 0 HE2 PHE A 6 -15.988 -5.307 0.049 1.00 75.22 H new ATOM 0 HZ PHE A 6 -15.750 -5.763 2.433 1.00 33.31 H new ATOM 83 N LEU A 7 -17.761 -1.515 -1.940 1.00 23.15 N ATOM 84 CA LEU A 7 -16.798 -1.934 -2.943 1.00 50.21 C ATOM 85 C LEU A 7 -15.896 -0.752 -3.303 1.00 61.33 C ATOM 86 O LEU A 7 -14.685 -0.913 -3.450 1.00 41.14 O ATOM 87 CB LEU A 7 -17.512 -2.551 -4.147 1.00 73.31 C ATOM 88 CG LEU A 7 -17.612 -4.078 -4.157 1.00 12.33 C ATOM 89 CD1 LEU A 7 -16.227 -4.717 -4.279 1.00 15.04 C ATOM 90 CD2 LEU A 7 -18.371 -4.587 -2.930 1.00 1.43 C ATOM 0 H LEU A 7 -18.735 -1.559 -2.240 1.00 23.15 H new ATOM 0 HA LEU A 7 -16.153 -2.719 -2.547 1.00 50.21 H new ATOM 0 HB2 LEU A 7 -18.520 -2.140 -4.196 1.00 73.31 H new ATOM 0 HB3 LEU A 7 -16.995 -2.235 -5.053 1.00 73.31 H new ATOM 0 HG LEU A 7 -18.184 -4.376 -5.036 1.00 12.33 H new ATOM 0 HD11 LEU A 7 -16.326 -5.802 -4.284 1.00 15.04 H new ATOM 0 HD12 LEU A 7 -15.757 -4.392 -5.207 1.00 15.04 H new ATOM 0 HD13 LEU A 7 -15.610 -4.413 -3.433 1.00 15.04 H new ATOM 0 HD21 LEU A 7 -18.427 -5.675 -2.963 1.00 1.43 H new ATOM 0 HD22 LEU A 7 -17.849 -4.278 -2.025 1.00 1.43 H new ATOM 0 HD23 LEU A 7 -19.379 -4.171 -2.927 1.00 1.43 H new ATOM 102 N GLY A 8 -16.521 0.409 -3.435 1.00 55.13 N ATOM 103 CA GLY A 8 -15.788 1.618 -3.775 1.00 34.42 C ATOM 104 C GLY A 8 -14.900 2.066 -2.612 1.00 4.13 C ATOM 105 O GLY A 8 -14.024 2.912 -2.786 1.00 1.15 O ATOM 0 H GLY A 8 -17.525 0.539 -3.313 1.00 55.13 H new ATOM 0 HA2 GLY A 8 -15.174 1.439 -4.658 1.00 34.42 H new ATOM 0 HA3 GLY A 8 -16.489 2.413 -4.029 1.00 34.42 H new ATOM 109 N PHE A 9 -15.157 1.480 -1.452 1.00 11.43 N ATOM 110 CA PHE A 9 -14.392 1.808 -0.262 1.00 24.54 C ATOM 111 C PHE A 9 -13.069 1.041 -0.232 1.00 34.41 C ATOM 112 O PHE A 9 -12.059 1.555 0.248 1.00 21.25 O ATOM 113 CB PHE A 9 -15.238 1.391 0.943 1.00 22.33 C ATOM 114 CG PHE A 9 -15.308 2.446 2.049 1.00 53.43 C ATOM 115 CD1 PHE A 9 -14.174 2.834 2.691 1.00 55.42 C ATOM 116 CD2 PHE A 9 -16.504 2.994 2.391 1.00 43.32 C ATOM 117 CE1 PHE A 9 -14.238 3.812 3.718 1.00 60.04 C ATOM 118 CE2 PHE A 9 -16.569 3.973 3.418 1.00 72.15 C ATOM 119 CZ PHE A 9 -15.435 4.362 4.060 1.00 74.13 C ATOM 0 H PHE A 9 -15.885 0.780 -1.311 1.00 11.43 H new ATOM 0 HA PHE A 9 -14.163 2.874 -0.249 1.00 24.54 H new ATOM 0 HB2 PHE A 9 -16.249 1.167 0.604 1.00 22.33 H new ATOM 0 HB3 PHE A 9 -14.830 0.470 1.359 1.00 22.33 H new ATOM 0 HD1 PHE A 9 -13.224 2.398 2.419 1.00 55.42 H new ATOM 0 HD2 PHE A 9 -17.405 2.685 1.882 1.00 43.32 H new ATOM 0 HE1 PHE A 9 -13.337 4.120 4.228 1.00 60.04 H new ATOM 0 HE2 PHE A 9 -17.519 4.409 3.689 1.00 72.15 H new ATOM 0 HZ PHE A 9 -15.484 5.107 4.841 1.00 74.13 H new ATOM 129 N LEU A 10 -13.117 -0.178 -0.748 1.00 13.41 N ATOM 130 CA LEU A 10 -11.934 -1.022 -0.787 1.00 1.01 C ATOM 131 C LEU A 10 -10.815 -0.291 -1.531 1.00 23.41 C ATOM 132 O LEU A 10 -9.639 -0.606 -1.356 1.00 34.21 O ATOM 133 CB LEU A 10 -12.273 -2.392 -1.377 1.00 50.20 C ATOM 134 CG LEU A 10 -13.448 -3.129 -0.731 1.00 13.33 C ATOM 135 CD1 LEU A 10 -13.529 -4.574 -1.226 1.00 15.42 C ATOM 136 CD2 LEU A 10 -13.374 -3.050 0.794 1.00 64.43 C ATOM 0 H LEU A 10 -13.957 -0.602 -1.143 1.00 13.41 H new ATOM 0 HA LEU A 10 -11.571 -1.216 0.222 1.00 1.01 H new ATOM 0 HB2 LEU A 10 -12.489 -2.265 -2.438 1.00 50.20 H new ATOM 0 HB3 LEU A 10 -11.389 -3.025 -1.305 1.00 50.20 H new ATOM 0 HG LEU A 10 -14.370 -2.632 -1.035 1.00 13.33 H new ATOM 0 HD11 LEU A 10 -14.373 -5.075 -0.751 1.00 15.42 H new ATOM 0 HD12 LEU A 10 -13.665 -4.581 -2.307 1.00 15.42 H new ATOM 0 HD13 LEU A 10 -12.607 -5.098 -0.973 1.00 15.42 H new ATOM 0 HD21 LEU A 10 -14.221 -3.582 1.227 1.00 64.43 H new ATOM 0 HD22 LEU A 10 -12.445 -3.506 1.137 1.00 64.43 H new ATOM 0 HD23 LEU A 10 -13.403 -2.006 1.106 1.00 64.43 H new ATOM 148 N GLY A 11 -11.221 0.671 -2.347 1.00 4.20 N ATOM 149 CA GLY A 11 -10.267 1.449 -3.119 1.00 24.32 C ATOM 150 C GLY A 11 -9.272 2.163 -2.201 1.00 5.03 C ATOM 151 O GLY A 11 -8.094 2.287 -2.534 1.00 20.33 O ATOM 0 H GLY A 11 -12.197 0.929 -2.490 1.00 4.20 H new ATOM 0 HA2 GLY A 11 -9.729 0.795 -3.805 1.00 24.32 H new ATOM 0 HA3 GLY A 11 -10.797 2.182 -3.727 1.00 24.32 H new ATOM 155 N ALA A 12 -9.783 2.614 -1.065 1.00 74.04 N ATOM 156 CA ALA A 12 -8.954 3.312 -0.097 1.00 54.34 C ATOM 157 C ALA A 12 -8.191 2.289 0.747 1.00 51.24 C ATOM 158 O ALA A 12 -7.234 2.638 1.437 1.00 15.13 O ATOM 159 CB ALA A 12 -9.828 4.235 0.754 1.00 51.21 C ATOM 0 H ALA A 12 -10.761 2.510 -0.793 1.00 74.04 H new ATOM 0 HA ALA A 12 -8.218 3.937 -0.603 1.00 54.34 H new ATOM 0 HB1 ALA A 12 -9.206 4.758 1.480 1.00 51.21 H new ATOM 0 HB2 ALA A 12 -10.324 4.962 0.111 1.00 51.21 H new ATOM 0 HB3 ALA A 12 -10.578 3.644 1.279 1.00 51.21 H new ATOM 165 N ALA A 13 -8.644 1.047 0.665 1.00 20.41 N ATOM 166 CA ALA A 13 -8.016 -0.029 1.413 1.00 21.55 C ATOM 167 C ALA A 13 -6.946 -0.692 0.545 1.00 11.32 C ATOM 168 O ALA A 13 -6.542 -1.825 0.806 1.00 2.14 O ATOM 169 CB ALA A 13 -9.086 -1.020 1.878 1.00 13.24 C ATOM 0 H ALA A 13 -9.438 0.762 0.092 1.00 20.41 H new ATOM 0 HA ALA A 13 -7.523 0.360 2.304 1.00 21.55 H new ATOM 0 HB1 ALA A 13 -8.615 -1.827 2.439 1.00 13.24 H new ATOM 0 HB2 ALA A 13 -9.805 -0.506 2.516 1.00 13.24 H new ATOM 0 HB3 ALA A 13 -9.601 -1.433 1.011 1.00 13.24 H new ATOM 357 N LEU A 25 2.851 -1.846 -13.918 1.00 1.05 N ATOM 358 CA LEU A 25 2.976 -0.583 -14.625 1.00 20.34 C ATOM 359 C LEU A 25 3.188 0.545 -13.612 1.00 33.04 C ATOM 360 O LEU A 25 4.046 1.404 -13.806 1.00 62.23 O ATOM 361 CB LEU A 25 1.774 -0.364 -15.547 1.00 50.44 C ATOM 362 CG LEU A 25 1.971 -0.763 -17.011 1.00 73.21 C ATOM 363 CD1 LEU A 25 2.373 -2.236 -17.128 1.00 4.13 C ATOM 364 CD2 LEU A 25 0.727 -0.441 -17.840 1.00 30.44 C ATOM 0 HA LEU A 25 3.850 -0.596 -15.276 1.00 20.34 H new ATOM 0 HB2 LEU A 25 0.929 -0.925 -15.149 1.00 50.44 H new ATOM 0 HB3 LEU A 25 1.502 0.691 -15.512 1.00 50.44 H new ATOM 0 HG LEU A 25 2.791 -0.171 -17.419 1.00 73.21 H new ATOM 0 HD11 LEU A 25 2.507 -2.494 -18.178 1.00 4.13 H new ATOM 0 HD12 LEU A 25 3.307 -2.402 -16.592 1.00 4.13 H new ATOM 0 HD13 LEU A 25 1.591 -2.862 -16.697 1.00 4.13 H new ATOM 0 HD21 LEU A 25 0.894 -0.735 -18.876 1.00 30.44 H new ATOM 0 HD22 LEU A 25 -0.127 -0.988 -17.441 1.00 30.44 H new ATOM 0 HD23 LEU A 25 0.526 0.629 -17.794 1.00 30.44 H new ATOM 376 N GLU A 26 2.390 0.504 -12.555 1.00 63.24 N ATOM 377 CA GLU A 26 2.480 1.512 -11.512 1.00 34.00 C ATOM 378 C GLU A 26 3.677 1.230 -10.603 1.00 54.33 C ATOM 379 O GLU A 26 4.205 2.140 -9.965 1.00 42.34 O ATOM 380 CB GLU A 26 1.183 1.581 -10.704 1.00 23.32 C ATOM 381 CG GLU A 26 0.337 2.784 -11.126 1.00 0.44 C ATOM 382 CD GLU A 26 -0.423 3.367 -9.933 1.00 33.45 C ATOM 383 OE1 GLU A 26 0.156 3.527 -8.848 1.00 33.43 O ATOM 384 OE2 GLU A 26 -1.659 3.658 -10.163 1.00 54.01 O ATOM 0 H GLU A 26 1.679 -0.210 -12.398 1.00 63.24 H new ATOM 0 HA GLU A 26 2.628 2.483 -11.984 1.00 34.00 H new ATOM 0 HB2 GLU A 26 0.613 0.663 -10.846 1.00 23.32 H new ATOM 0 HB3 GLU A 26 1.416 1.650 -9.641 1.00 23.32 H new ATOM 0 HG2 GLU A 26 0.979 3.549 -11.562 1.00 0.44 H new ATOM 0 HG3 GLU A 26 -0.369 2.483 -11.899 1.00 0.44 H new ATOM 392 N LEU A 27 4.073 -0.035 -10.573 1.00 23.22 N ATOM 393 CA LEU A 27 5.198 -0.448 -9.752 1.00 1.41 C ATOM 394 C LEU A 27 6.452 0.308 -10.196 1.00 44.34 C ATOM 395 O LEU A 27 7.213 0.798 -9.364 1.00 63.01 O ATOM 396 CB LEU A 27 5.355 -1.969 -9.784 1.00 33.03 C ATOM 397 CG LEU A 27 6.318 -2.566 -8.757 1.00 53.13 C ATOM 398 CD1 LEU A 27 5.672 -3.736 -8.014 1.00 14.04 C ATOM 399 CD2 LEU A 27 7.642 -2.964 -9.413 1.00 31.25 C ATOM 0 H LEU A 27 3.634 -0.787 -11.104 1.00 23.22 H new ATOM 0 HA LEU A 27 5.022 -0.190 -8.708 1.00 1.41 H new ATOM 0 HB2 LEU A 27 4.373 -2.419 -9.636 1.00 33.03 H new ATOM 0 HB3 LEU A 27 5.692 -2.259 -10.779 1.00 33.03 H new ATOM 0 HG LEU A 27 6.544 -1.800 -8.015 1.00 53.13 H new ATOM 0 HD11 LEU A 27 6.379 -4.142 -7.290 1.00 14.04 H new ATOM 0 HD12 LEU A 27 4.779 -3.388 -7.494 1.00 14.04 H new ATOM 0 HD13 LEU A 27 5.397 -4.513 -8.727 1.00 14.04 H new ATOM 0 HD21 LEU A 27 8.309 -3.386 -8.661 1.00 31.25 H new ATOM 0 HD22 LEU A 27 7.455 -3.706 -10.189 1.00 31.25 H new ATOM 0 HD23 LEU A 27 8.107 -2.084 -9.857 1.00 31.25 H new ATOM 411 N ASP A 28 6.628 0.380 -11.508 1.00 74.23 N ATOM 412 CA ASP A 28 7.777 1.069 -12.072 1.00 34.43 C ATOM 413 C ASP A 28 7.490 2.571 -12.123 1.00 10.31 C ATOM 414 O ASP A 28 8.415 3.380 -12.169 1.00 65.32 O ATOM 415 CB ASP A 28 8.058 0.592 -13.498 1.00 21.13 C ATOM 416 CG ASP A 28 7.475 1.477 -14.603 1.00 74.52 C ATOM 417 OD1 ASP A 28 8.124 2.425 -15.070 1.00 13.34 O ATOM 418 OD2 ASP A 28 6.287 1.154 -14.989 1.00 43.05 O ATOM 0 H ASP A 28 5.995 -0.027 -12.196 1.00 74.23 H new ATOM 0 HA ASP A 28 8.642 0.856 -11.443 1.00 34.43 H new ATOM 0 HB2 ASP A 28 9.137 0.527 -13.637 1.00 21.13 H new ATOM 0 HB3 ASP A 28 7.660 -0.416 -13.613 1.00 21.13 H new ATOM 424 N LYS A 29 6.206 2.897 -12.115 1.00 50.34 N ATOM 425 CA LYS A 29 5.788 4.287 -12.160 1.00 25.44 C ATOM 426 C LYS A 29 6.165 4.973 -10.845 1.00 33.35 C ATOM 427 O LYS A 29 6.634 6.109 -10.845 1.00 24.23 O ATOM 428 CB LYS A 29 4.299 4.388 -12.501 1.00 54.30 C ATOM 429 CG LYS A 29 3.949 5.783 -13.020 1.00 1.44 C ATOM 430 CD LYS A 29 3.469 6.687 -11.884 1.00 24.22 C ATOM 431 CE LYS A 29 2.132 7.345 -12.234 1.00 21.41 C ATOM 432 NZ LYS A 29 1.157 6.329 -12.691 1.00 40.15 N ATOM 0 H LYS A 29 5.442 2.222 -12.078 1.00 50.34 H new ATOM 0 HA LYS A 29 6.311 4.816 -12.957 1.00 25.44 H new ATOM 0 HB2 LYS A 29 4.043 3.642 -13.253 1.00 54.30 H new ATOM 0 HB3 LYS A 29 3.704 4.166 -11.616 1.00 54.30 H new ATOM 0 HG2 LYS A 29 4.822 6.227 -13.498 1.00 1.44 H new ATOM 0 HG3 LYS A 29 3.173 5.707 -13.782 1.00 1.44 H new ATOM 0 HD2 LYS A 29 3.363 6.103 -10.970 1.00 24.22 H new ATOM 0 HD3 LYS A 29 4.216 7.456 -11.686 1.00 24.22 H new ATOM 0 HE2 LYS A 29 1.739 7.869 -11.363 1.00 21.41 H new ATOM 0 HE3 LYS A 29 2.281 8.091 -13.014 1.00 21.41 H new ATOM 0 HZ1 LYS A 29 0.230 6.519 -12.260 1.00 40.15 H new ATOM 0 HZ2 LYS A 29 1.073 6.370 -13.727 1.00 40.15 H new ATOM 0 HZ3 LYS A 29 1.483 5.383 -12.407 1.00 40.15 H new ATOM 445 N TRP A 30 5.944 4.251 -9.755 1.00 42.44 N ATOM 446 CA TRP A 30 6.254 4.775 -8.436 1.00 52.05 C ATOM 447 C TRP A 30 7.729 4.486 -8.148 1.00 61.23 C ATOM 448 O TRP A 30 8.457 5.361 -7.681 1.00 4.44 O ATOM 449 CB TRP A 30 5.314 4.192 -7.379 1.00 52.52 C ATOM 450 CG TRP A 30 5.689 2.781 -6.922 1.00 4.43 C ATOM 451 CD1 TRP A 30 5.069 1.629 -7.210 1.00 11.55 C ATOM 452 CD2 TRP A 30 6.803 2.417 -6.080 1.00 4.31 C ATOM 453 NE1 TRP A 30 5.698 0.553 -6.617 1.00 10.41 N ATOM 454 CE2 TRP A 30 6.787 1.048 -5.909 1.00 24.51 C ATOM 455 CE3 TRP A 30 7.792 3.219 -5.483 1.00 61.11 C ATOM 456 CZ2 TRP A 30 7.734 0.360 -5.140 1.00 4.54 C ATOM 457 CZ3 TRP A 30 8.732 2.516 -4.720 1.00 61.22 C ATOM 458 CH2 TRP A 30 8.728 1.139 -4.536 1.00 51.14 C ATOM 0 H TRP A 30 5.554 3.308 -9.759 1.00 42.44 H new ATOM 0 HA TRP A 30 6.096 5.853 -8.403 1.00 52.05 H new ATOM 0 HB2 TRP A 30 5.304 4.853 -6.512 1.00 52.52 H new ATOM 0 HB3 TRP A 30 4.300 4.176 -7.779 1.00 52.52 H new ATOM 0 HD1 TRP A 30 4.187 1.552 -7.829 1.00 11.55 H new ATOM 0 HE1 TRP A 30 5.416 -0.425 -6.686 1.00 10.41 H new ATOM 0 HE3 TRP A 30 7.824 4.292 -5.604 1.00 61.11 H new ATOM 0 HZ2 TRP A 30 7.699 -0.713 -5.020 1.00 4.54 H new ATOM 0 HZ3 TRP A 30 9.515 3.084 -4.241 1.00 61.22 H new ATOM 0 HH2 TRP A 30 9.489 0.671 -3.929 1.00 51.14 H new ATOM 469 N ALA A 31 8.127 3.256 -8.439 1.00 31.45 N ATOM 470 CA ALA A 31 9.501 2.841 -8.216 1.00 10.34 C ATOM 471 C ALA A 31 10.438 3.740 -9.027 1.00 21.35 C ATOM 472 O ALA A 31 11.632 3.815 -8.742 1.00 3.13 O ATOM 473 CB ALA A 31 9.654 1.363 -8.579 1.00 23.44 C ATOM 0 H ALA A 31 7.521 2.533 -8.828 1.00 31.45 H new ATOM 0 HA ALA A 31 9.768 2.948 -7.165 1.00 10.34 H new ATOM 0 HB1 ALA A 31 10.685 1.052 -8.412 1.00 23.44 H new ATOM 0 HB2 ALA A 31 8.989 0.765 -7.956 1.00 23.44 H new ATOM 0 HB3 ALA A 31 9.397 1.218 -9.628 1.00 23.44 H new ATOM 479 N SER A 32 9.860 4.398 -10.021 1.00 15.33 N ATOM 480 CA SER A 32 10.628 5.288 -10.876 1.00 70.13 C ATOM 481 C SER A 32 11.241 6.414 -10.040 1.00 1.13 C ATOM 482 O SER A 32 12.236 7.017 -10.439 1.00 14.53 O ATOM 483 CB SER A 32 9.758 5.868 -11.991 1.00 20.25 C ATOM 484 OG SER A 32 10.185 7.171 -12.379 1.00 4.45 O ATOM 0 H SER A 32 8.869 4.333 -10.254 1.00 15.33 H new ATOM 0 HA SER A 32 11.428 4.711 -11.341 1.00 70.13 H new ATOM 0 HB2 SER A 32 9.787 5.205 -12.855 1.00 20.25 H new ATOM 0 HB3 SER A 32 8.721 5.911 -11.657 1.00 20.25 H new ATOM 0 HG SER A 32 9.605 7.506 -13.094 1.00 4.45 H new ATOM 490 N LEU A 33 10.621 6.665 -8.897 1.00 13.13 N ATOM 491 CA LEU A 33 11.093 7.708 -8.003 1.00 60.21 C ATOM 492 C LEU A 33 12.603 7.561 -7.807 1.00 11.40 C ATOM 493 O LEU A 33 13.326 8.556 -7.765 1.00 72.32 O ATOM 494 CB LEU A 33 10.299 7.692 -6.695 1.00 70.44 C ATOM 495 CG LEU A 33 10.925 6.907 -5.540 1.00 62.14 C ATOM 496 CD1 LEU A 33 10.300 7.309 -4.202 1.00 64.01 C ATOM 497 CD2 LEU A 33 10.832 5.401 -5.787 1.00 70.42 C ATOM 0 H LEU A 33 9.795 6.164 -8.569 1.00 13.13 H new ATOM 0 HA LEU A 33 10.922 8.691 -8.441 1.00 60.21 H new ATOM 0 HB2 LEU A 33 10.151 8.722 -6.370 1.00 70.44 H new ATOM 0 HB3 LEU A 33 9.312 7.277 -6.897 1.00 70.44 H new ATOM 0 HG LEU A 33 11.984 7.160 -5.489 1.00 62.14 H new ATOM 0 HD11 LEU A 33 10.762 6.737 -3.398 1.00 64.01 H new ATOM 0 HD12 LEU A 33 10.462 8.373 -4.030 1.00 64.01 H new ATOM 0 HD13 LEU A 33 9.230 7.104 -4.224 1.00 64.01 H new ATOM 0 HD21 LEU A 33 11.284 4.867 -4.951 1.00 70.42 H new ATOM 0 HD22 LEU A 33 9.785 5.111 -5.879 1.00 70.42 H new ATOM 0 HD23 LEU A 33 11.360 5.150 -6.707 1.00 70.42 H new ATOM 509 N TRP A 34 13.034 6.314 -7.693 1.00 70.34 N ATOM 510 CA TRP A 34 14.446 6.024 -7.503 1.00 24.41 C ATOM 511 C TRP A 34 15.220 6.676 -8.650 1.00 52.12 C ATOM 512 O TRP A 34 16.117 7.486 -8.417 1.00 30.12 O ATOM 513 CB TRP A 34 14.687 4.517 -7.399 1.00 73.23 C ATOM 514 CG TRP A 34 13.901 3.837 -6.277 1.00 21.34 C ATOM 515 CD1 TRP A 34 12.999 2.852 -6.382 1.00 23.54 C ATOM 516 CD2 TRP A 34 13.983 4.133 -4.867 1.00 70.34 C ATOM 517 NE1 TRP A 34 12.495 2.493 -5.147 1.00 12.43 N ATOM 518 CE2 TRP A 34 13.112 3.297 -4.197 1.00 52.04 C ATOM 519 CE3 TRP A 34 14.767 5.077 -4.179 1.00 4.32 C ATOM 520 CZ2 TRP A 34 12.944 3.320 -2.808 1.00 63.54 C ATOM 521 CZ3 TRP A 34 14.586 5.088 -2.791 1.00 35.10 C ATOM 522 CH2 TRP A 34 13.714 4.253 -2.103 1.00 73.34 C ATOM 0 H TRP A 34 12.431 5.492 -7.728 1.00 70.34 H new ATOM 0 HA TRP A 34 14.803 6.441 -6.561 1.00 24.41 H new ATOM 0 HB2 TRP A 34 14.422 4.051 -8.348 1.00 73.23 H new ATOM 0 HB3 TRP A 34 15.751 4.340 -7.242 1.00 73.23 H new ATOM 0 HD1 TRP A 34 12.703 2.396 -7.315 1.00 23.54 H new ATOM 0 HE1 TRP A 34 11.798 1.771 -4.966 1.00 12.43 H new ATOM 0 HE3 TRP A 34 15.454 5.741 -4.682 1.00 4.32 H new ATOM 0 HZ2 TRP A 34 12.257 2.654 -2.307 1.00 63.54 H new ATOM 0 HZ3 TRP A 34 15.164 5.795 -2.215 1.00 35.10 H new ATOM 0 HH2 TRP A 34 13.631 4.323 -1.029 1.00 73.34 H new