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 68:sc= 1.17 USER MOD ----------------------------------------------------------------- ATOM 27 N GLY A 3 -23.843 -0.746 -2.154 1.00 1.24 N ATOM 28 CA GLY A 3 -22.905 -1.686 -2.744 1.00 63.24 C ATOM 29 C GLY A 3 -21.684 -0.959 -3.310 1.00 32.00 C ATOM 30 O GLY A 3 -20.548 -1.375 -3.083 1.00 33.31 O ATOM 0 HA2 GLY A 3 -22.587 -2.408 -1.992 1.00 63.24 H new ATOM 0 HA3 GLY A 3 -23.398 -2.248 -3.537 1.00 63.24 H new ATOM 34 N ALA A 4 -21.958 0.116 -4.035 1.00 15.15 N ATOM 35 CA ALA A 4 -20.895 0.905 -4.635 1.00 34.41 C ATOM 36 C ALA A 4 -19.986 1.451 -3.531 1.00 2.22 C ATOM 37 O ALA A 4 -18.777 1.567 -3.719 1.00 42.54 O ATOM 38 CB ALA A 4 -21.506 2.018 -5.489 1.00 3.24 C ATOM 0 H ALA A 4 -22.901 0.459 -4.220 1.00 15.15 H new ATOM 0 HA ALA A 4 -20.283 0.288 -5.292 1.00 34.41 H new ATOM 0 HB1 ALA A 4 -20.709 2.610 -5.939 1.00 3.24 H new ATOM 0 HB2 ALA A 4 -22.120 1.578 -6.275 1.00 3.24 H new ATOM 0 HB3 ALA A 4 -22.125 2.660 -4.862 1.00 3.24 H new ATOM 44 N LEU A 5 -20.604 1.771 -2.404 1.00 52.20 N ATOM 45 CA LEU A 5 -19.865 2.301 -1.270 1.00 5.55 C ATOM 46 C LEU A 5 -18.946 1.213 -0.713 1.00 54.33 C ATOM 47 O LEU A 5 -17.818 1.496 -0.310 1.00 52.23 O ATOM 48 CB LEU A 5 -20.826 2.886 -0.231 1.00 51.44 C ATOM 49 CG LEU A 5 -20.414 4.226 0.382 1.00 4.44 C ATOM 50 CD1 LEU A 5 -20.607 5.368 -0.617 1.00 4.21 C ATOM 51 CD2 LEU A 5 -21.160 4.480 1.694 1.00 42.44 C ATOM 0 H LEU A 5 -21.608 1.674 -2.251 1.00 52.20 H new ATOM 0 HA LEU A 5 -19.228 3.128 -1.583 1.00 5.55 H new ATOM 0 HB2 LEU A 5 -21.804 3.007 -0.697 1.00 51.44 H new ATOM 0 HB3 LEU A 5 -20.944 2.161 0.574 1.00 51.44 H new ATOM 0 HG LEU A 5 -19.351 4.182 0.619 1.00 4.44 H new ATOM 0 HD11 LEU A 5 -20.307 6.309 -0.156 1.00 4.21 H new ATOM 0 HD12 LEU A 5 -19.996 5.185 -1.501 1.00 4.21 H new ATOM 0 HD13 LEU A 5 -21.656 5.424 -0.907 1.00 4.21 H new ATOM 0 HD21 LEU A 5 -20.849 5.439 2.109 1.00 42.44 H new ATOM 0 HD22 LEU A 5 -22.233 4.497 1.505 1.00 42.44 H new ATOM 0 HD23 LEU A 5 -20.929 3.685 2.403 1.00 42.44 H new ATOM 63 N PHE A 6 -19.460 -0.008 -0.708 1.00 42.13 N ATOM 64 CA PHE A 6 -18.698 -1.139 -0.207 1.00 32.14 C ATOM 65 C PHE A 6 -17.509 -1.446 -1.119 1.00 44.23 C ATOM 66 O PHE A 6 -16.374 -1.546 -0.654 1.00 74.32 O ATOM 67 CB PHE A 6 -19.641 -2.344 -0.196 1.00 55.11 C ATOM 68 CG PHE A 6 -19.081 -3.565 0.538 1.00 63.41 C ATOM 69 CD1 PHE A 6 -18.175 -4.371 -0.077 1.00 62.32 C ATOM 70 CD2 PHE A 6 -19.492 -3.845 1.803 1.00 73.04 C ATOM 71 CE1 PHE A 6 -17.656 -5.504 0.603 1.00 61.10 C ATOM 72 CE2 PHE A 6 -18.973 -4.978 2.483 1.00 54.22 C ATOM 73 CZ PHE A 6 -18.066 -5.784 1.869 1.00 45.33 C ATOM 0 H PHE A 6 -20.395 -0.239 -1.043 1.00 42.13 H new ATOM 0 HA PHE A 6 -18.311 -0.916 0.787 1.00 32.14 H new ATOM 0 HB2 PHE A 6 -20.582 -2.052 0.271 1.00 55.11 H new ATOM 0 HB3 PHE A 6 -19.869 -2.624 -1.225 1.00 55.11 H new ATOM 0 HD1 PHE A 6 -17.850 -4.149 -1.083 1.00 62.32 H new ATOM 0 HD2 PHE A 6 -20.213 -3.206 2.291 1.00 73.04 H new ATOM 0 HE1 PHE A 6 -16.936 -6.144 0.115 1.00 61.10 H new ATOM 0 HE2 PHE A 6 -19.299 -5.200 3.489 1.00 54.22 H new ATOM 0 HZ PHE A 6 -17.672 -6.646 2.387 1.00 45.33 H new ATOM 83 N LEU A 7 -17.809 -1.588 -2.402 1.00 3.52 N ATOM 84 CA LEU A 7 -16.779 -1.882 -3.383 1.00 45.33 C ATOM 85 C LEU A 7 -15.763 -0.738 -3.408 1.00 61.02 C ATOM 86 O LEU A 7 -14.563 -0.972 -3.545 1.00 53.40 O ATOM 87 CB LEU A 7 -17.406 -2.177 -4.747 1.00 61.40 C ATOM 88 CG LEU A 7 -17.726 -3.645 -5.035 1.00 24.43 C ATOM 89 CD1 LEU A 7 -16.457 -4.497 -5.012 1.00 42.45 C ATOM 90 CD2 LEU A 7 -18.790 -4.175 -4.070 1.00 74.34 C ATOM 0 H LEU A 7 -18.751 -1.505 -2.784 1.00 3.52 H new ATOM 0 HA LEU A 7 -16.236 -2.786 -3.106 1.00 45.33 H new ATOM 0 HB2 LEU A 7 -18.328 -1.601 -4.833 1.00 61.40 H new ATOM 0 HB3 LEU A 7 -16.730 -1.814 -5.521 1.00 61.40 H new ATOM 0 HG LEU A 7 -18.141 -3.713 -6.040 1.00 24.43 H new ATOM 0 HD11 LEU A 7 -16.713 -5.536 -5.220 1.00 42.45 H new ATOM 0 HD12 LEU A 7 -15.762 -4.136 -5.770 1.00 42.45 H new ATOM 0 HD13 LEU A 7 -15.990 -4.428 -4.030 1.00 42.45 H new ATOM 0 HD21 LEU A 7 -18.999 -5.221 -4.297 1.00 74.34 H new ATOM 0 HD22 LEU A 7 -18.426 -4.092 -3.046 1.00 74.34 H new ATOM 0 HD23 LEU A 7 -19.704 -3.591 -4.179 1.00 74.34 H new ATOM 102 N GLY A 8 -16.281 0.473 -3.275 1.00 75.21 N ATOM 103 CA GLY A 8 -15.433 1.654 -3.280 1.00 24.52 C ATOM 104 C GLY A 8 -14.657 1.778 -1.968 1.00 32.11 C ATOM 105 O GLY A 8 -13.704 2.549 -1.877 1.00 71.53 O ATOM 0 H GLY A 8 -17.277 0.663 -3.163 1.00 75.21 H new ATOM 0 HA2 GLY A 8 -14.735 1.601 -4.116 1.00 24.52 H new ATOM 0 HA3 GLY A 8 -16.044 2.544 -3.431 1.00 24.52 H new ATOM 109 N PHE A 9 -15.095 1.008 -0.984 1.00 2.34 N ATOM 110 CA PHE A 9 -14.454 1.021 0.320 1.00 42.55 C ATOM 111 C PHE A 9 -13.110 0.289 0.278 1.00 61.31 C ATOM 112 O PHE A 9 -12.149 0.711 0.918 1.00 13.11 O ATOM 113 CB PHE A 9 -15.388 0.291 1.286 1.00 52.41 C ATOM 114 CG PHE A 9 -15.445 0.911 2.684 1.00 14.52 C ATOM 115 CD1 PHE A 9 -16.465 1.748 3.016 1.00 44.55 C ATOM 116 CD2 PHE A 9 -14.477 0.625 3.595 1.00 42.43 C ATOM 117 CE1 PHE A 9 -16.517 2.323 4.313 1.00 25.54 C ATOM 118 CE2 PHE A 9 -14.530 1.201 4.892 1.00 2.45 C ATOM 119 CZ PHE A 9 -15.550 2.038 5.224 1.00 41.52 C ATOM 0 H PHE A 9 -15.887 0.370 -1.063 1.00 2.34 H new ATOM 0 HA PHE A 9 -14.269 2.049 0.632 1.00 42.55 H new ATOM 0 HB2 PHE A 9 -16.393 0.278 0.864 1.00 52.41 H new ATOM 0 HB3 PHE A 9 -15.066 -0.747 1.373 1.00 52.41 H new ATOM 0 HD1 PHE A 9 -17.235 1.975 2.293 1.00 44.55 H new ATOM 0 HD2 PHE A 9 -13.668 -0.040 3.332 1.00 42.43 H new ATOM 0 HE1 PHE A 9 -17.326 2.988 4.576 1.00 25.54 H new ATOM 0 HE2 PHE A 9 -13.760 0.975 5.615 1.00 2.45 H new ATOM 0 HZ PHE A 9 -15.591 2.475 6.211 1.00 41.52 H new ATOM 129 N LEU A 10 -13.087 -0.795 -0.484 1.00 12.30 N ATOM 130 CA LEU A 10 -11.878 -1.589 -0.618 1.00 14.51 C ATOM 131 C LEU A 10 -10.784 -0.739 -1.267 1.00 75.03 C ATOM 132 O LEU A 10 -9.606 -0.882 -0.941 1.00 45.42 O ATOM 133 CB LEU A 10 -12.172 -2.890 -1.368 1.00 10.42 C ATOM 134 CG LEU A 10 -13.398 -3.674 -0.896 1.00 34.13 C ATOM 135 CD1 LEU A 10 -13.509 -5.012 -1.630 1.00 21.33 C ATOM 136 CD2 LEU A 10 -13.382 -3.853 0.624 1.00 43.53 C ATOM 0 H LEU A 10 -13.886 -1.142 -1.015 1.00 12.30 H new ATOM 0 HA LEU A 10 -11.509 -1.890 0.363 1.00 14.51 H new ATOM 0 HB2 LEU A 10 -12.300 -2.656 -2.425 1.00 10.42 H new ATOM 0 HB3 LEU A 10 -11.299 -3.537 -1.288 1.00 10.42 H new ATOM 0 HG LEU A 10 -14.289 -3.097 -1.143 1.00 34.13 H new ATOM 0 HD11 LEU A 10 -14.389 -5.549 -1.276 1.00 21.33 H new ATOM 0 HD12 LEU A 10 -13.600 -4.833 -2.701 1.00 21.33 H new ATOM 0 HD13 LEU A 10 -12.617 -5.608 -1.436 1.00 21.33 H new ATOM 0 HD21 LEU A 10 -14.264 -4.413 0.934 1.00 43.53 H new ATOM 0 HD22 LEU A 10 -12.485 -4.398 0.917 1.00 43.53 H new ATOM 0 HD23 LEU A 10 -13.386 -2.875 1.106 1.00 43.53 H new ATOM 148 N GLY A 11 -11.212 0.128 -2.172 1.00 24.11 N ATOM 149 CA GLY A 11 -10.284 1.001 -2.870 1.00 52.23 C ATOM 150 C GLY A 11 -9.365 1.726 -1.883 1.00 11.53 C ATOM 151 O GLY A 11 -8.238 2.082 -2.226 1.00 20.45 O ATOM 0 H GLY A 11 -12.190 0.245 -2.438 1.00 24.11 H new ATOM 0 HA2 GLY A 11 -9.685 0.417 -3.568 1.00 52.23 H new ATOM 0 HA3 GLY A 11 -10.839 1.731 -3.459 1.00 52.23 H new ATOM 155 N ALA A 12 -9.880 1.920 -0.678 1.00 11.44 N ATOM 156 CA ALA A 12 -9.120 2.594 0.361 1.00 30.51 C ATOM 157 C ALA A 12 -8.242 1.575 1.088 1.00 45.21 C ATOM 158 O ALA A 12 -7.201 1.928 1.641 1.00 21.42 O ATOM 159 CB ALA A 12 -10.081 3.317 1.308 1.00 50.00 C ATOM 0 H ALA A 12 -10.814 1.622 -0.398 1.00 11.44 H new ATOM 0 HA ALA A 12 -8.461 3.346 -0.072 1.00 30.51 H new ATOM 0 HB1 ALA A 12 -9.512 3.823 2.088 1.00 50.00 H new ATOM 0 HB2 ALA A 12 -10.660 4.051 0.748 1.00 50.00 H new ATOM 0 HB3 ALA A 12 -10.756 2.593 1.764 1.00 50.00 H new ATOM 165 N ALA A 13 -8.692 0.329 1.063 1.00 14.50 N ATOM 166 CA ALA A 13 -7.960 -0.745 1.713 1.00 71.41 C ATOM 167 C ALA A 13 -6.718 -1.083 0.886 1.00 63.34 C ATOM 168 O ALA A 13 -5.761 -1.658 1.402 1.00 12.11 O ATOM 169 CB ALA A 13 -8.881 -1.951 1.900 1.00 2.23 C ATOM 0 H ALA A 13 -9.555 0.039 0.603 1.00 14.50 H new ATOM 0 HA ALA A 13 -7.624 -0.436 2.703 1.00 71.41 H new ATOM 0 HB1 ALA A 13 -8.332 -2.756 2.388 1.00 2.23 H new ATOM 0 HB2 ALA A 13 -9.732 -1.666 2.518 1.00 2.23 H new ATOM 0 HB3 ALA A 13 -9.237 -2.291 0.928 1.00 2.23 H new ATOM 357 N LEU A 25 6.670 -9.373 -0.140 1.00 54.23 N ATOM 358 CA LEU A 25 6.592 -10.064 -1.416 1.00 31.32 C ATOM 359 C LEU A 25 7.458 -9.331 -2.443 1.00 15.12 C ATOM 360 O LEU A 25 8.242 -9.954 -3.157 1.00 31.21 O ATOM 361 CB LEU A 25 5.133 -10.227 -1.847 1.00 43.44 C ATOM 362 CG LEU A 25 4.889 -11.127 -3.060 1.00 41.50 C ATOM 363 CD1 LEU A 25 3.974 -12.299 -2.699 1.00 71.01 C ATOM 364 CD2 LEU A 25 4.347 -10.320 -4.242 1.00 13.14 C ATOM 0 HA LEU A 25 6.990 -11.075 -1.327 1.00 31.32 H new ATOM 0 HB2 LEU A 25 4.568 -10.626 -1.004 1.00 43.44 H new ATOM 0 HB3 LEU A 25 4.727 -9.239 -2.065 1.00 43.44 H new ATOM 0 HG LEU A 25 5.845 -11.549 -3.369 1.00 41.50 H new ATOM 0 HD11 LEU A 25 3.817 -12.923 -3.579 1.00 71.01 H new ATOM 0 HD12 LEU A 25 4.437 -12.893 -1.911 1.00 71.01 H new ATOM 0 HD13 LEU A 25 3.015 -11.917 -2.349 1.00 71.01 H new ATOM 0 HD21 LEU A 25 4.182 -10.984 -5.091 1.00 13.14 H new ATOM 0 HD22 LEU A 25 3.404 -9.851 -3.960 1.00 13.14 H new ATOM 0 HD23 LEU A 25 5.068 -9.550 -4.518 1.00 13.14 H new ATOM 376 N GLU A 26 7.287 -8.017 -2.483 1.00 23.33 N ATOM 377 CA GLU A 26 8.043 -7.193 -3.410 1.00 32.44 C ATOM 378 C GLU A 26 9.472 -6.996 -2.901 1.00 74.34 C ATOM 379 O GLU A 26 10.385 -6.742 -3.686 1.00 51.34 O ATOM 380 CB GLU A 26 7.351 -5.847 -3.636 1.00 65.43 C ATOM 381 CG GLU A 26 6.432 -5.901 -4.859 1.00 1.23 C ATOM 382 CD GLU A 26 6.218 -4.505 -5.446 1.00 30.31 C ATOM 383 OE1 GLU A 26 7.194 -3.799 -5.738 1.00 33.45 O ATOM 384 OE2 GLU A 26 4.983 -4.160 -5.596 1.00 42.44 O ATOM 0 H GLU A 26 6.636 -7.504 -1.889 1.00 23.33 H new ATOM 0 HA GLU A 26 8.088 -7.707 -4.370 1.00 32.44 H new ATOM 0 HB2 GLU A 26 6.771 -5.579 -2.753 1.00 65.43 H new ATOM 0 HB3 GLU A 26 8.100 -5.067 -3.774 1.00 65.43 H new ATOM 0 HG2 GLU A 26 6.866 -6.555 -5.616 1.00 1.23 H new ATOM 0 HG3 GLU A 26 5.471 -6.332 -4.578 1.00 1.23 H new ATOM 392 N LEU A 27 9.622 -7.119 -1.590 1.00 60.12 N ATOM 393 CA LEU A 27 10.925 -6.958 -0.968 1.00 21.14 C ATOM 394 C LEU A 27 11.893 -7.992 -1.546 1.00 21.14 C ATOM 395 O LEU A 27 13.005 -7.650 -1.947 1.00 14.22 O ATOM 396 CB LEU A 27 10.801 -7.016 0.556 1.00 1.24 C ATOM 397 CG LEU A 27 12.069 -6.684 1.346 1.00 2.11 C ATOM 398 CD1 LEU A 27 11.745 -5.813 2.561 1.00 51.51 C ATOM 399 CD2 LEU A 27 12.821 -7.958 1.737 1.00 2.25 C ATOM 0 H LEU A 27 8.863 -7.328 -0.942 1.00 60.12 H new ATOM 0 HA LEU A 27 11.337 -5.974 -1.195 1.00 21.14 H new ATOM 0 HB2 LEU A 27 10.015 -6.326 0.863 1.00 1.24 H new ATOM 0 HB3 LEU A 27 10.474 -8.017 0.836 1.00 1.24 H new ATOM 0 HG LEU A 27 12.731 -6.105 0.702 1.00 2.11 H new ATOM 0 HD11 LEU A 27 12.663 -5.591 3.105 1.00 51.51 H new ATOM 0 HD12 LEU A 27 11.286 -4.882 2.229 1.00 51.51 H new ATOM 0 HD13 LEU A 27 11.054 -6.344 3.216 1.00 51.51 H new ATOM 0 HD21 LEU A 27 13.718 -7.694 2.297 1.00 2.25 H new ATOM 0 HD22 LEU A 27 12.178 -8.585 2.355 1.00 2.25 H new ATOM 0 HD23 LEU A 27 13.103 -8.505 0.837 1.00 2.25 H new ATOM 411 N ASP A 28 11.436 -9.235 -1.570 1.00 11.01 N ATOM 412 CA ASP A 28 12.248 -10.321 -2.093 1.00 12.03 C ATOM 413 C ASP A 28 12.193 -10.303 -3.622 1.00 51.30 C ATOM 414 O ASP A 28 13.031 -10.913 -4.283 1.00 52.32 O ATOM 415 CB ASP A 28 11.725 -11.678 -1.617 1.00 11.34 C ATOM 416 CG ASP A 28 12.782 -12.601 -1.008 1.00 42.12 C ATOM 417 OD1 ASP A 28 12.579 -13.182 0.069 1.00 63.21 O ATOM 418 OD2 ASP A 28 13.868 -12.715 -1.695 1.00 32.32 O ATOM 0 H ASP A 28 10.514 -9.515 -1.236 1.00 11.01 H new ATOM 0 HA ASP A 28 13.268 -10.182 -1.735 1.00 12.03 H new ATOM 0 HB2 ASP A 28 10.942 -11.510 -0.878 1.00 11.34 H new ATOM 0 HB3 ASP A 28 11.262 -12.188 -2.461 1.00 11.34 H new ATOM 424 N LYS A 29 11.199 -9.596 -4.139 1.00 14.05 N ATOM 425 CA LYS A 29 11.024 -9.490 -5.576 1.00 3.40 C ATOM 426 C LYS A 29 12.098 -8.564 -6.150 1.00 43.50 C ATOM 427 O LYS A 29 12.671 -8.848 -7.201 1.00 20.30 O ATOM 428 CB LYS A 29 9.595 -9.058 -5.912 1.00 4.40 C ATOM 429 CG LYS A 29 9.240 -9.415 -7.357 1.00 2.14 C ATOM 430 CD LYS A 29 9.633 -8.288 -8.314 1.00 31.41 C ATOM 431 CE LYS A 29 8.847 -8.380 -9.623 1.00 73.43 C ATOM 432 NZ LYS A 29 9.413 -7.458 -10.633 1.00 63.12 N ATOM 0 H LYS A 29 10.506 -9.091 -3.587 1.00 14.05 H new ATOM 0 HA LYS A 29 11.157 -10.463 -6.048 1.00 3.40 H new ATOM 0 HB2 LYS A 29 8.895 -9.543 -5.231 1.00 4.40 H new ATOM 0 HB3 LYS A 29 9.492 -7.983 -5.763 1.00 4.40 H new ATOM 0 HG2 LYS A 29 9.750 -10.335 -7.644 1.00 2.14 H new ATOM 0 HG3 LYS A 29 8.170 -9.607 -7.435 1.00 2.14 H new ATOM 0 HD2 LYS A 29 9.447 -7.324 -7.841 1.00 31.41 H new ATOM 0 HD3 LYS A 29 10.702 -8.340 -8.523 1.00 31.41 H new ATOM 0 HE2 LYS A 29 8.874 -9.403 -9.999 1.00 73.43 H new ATOM 0 HE3 LYS A 29 7.800 -8.134 -9.444 1.00 73.43 H new ATOM 0 HZ1 LYS A 29 8.868 -7.533 -11.516 1.00 63.12 H new ATOM 0 HZ2 LYS A 29 9.364 -6.482 -10.278 1.00 63.12 H new ATOM 0 HZ3 LYS A 29 10.405 -7.711 -10.816 1.00 63.12 H new ATOM 445 N TRP A 30 12.339 -7.476 -5.434 1.00 24.53 N ATOM 446 CA TRP A 30 13.334 -6.505 -5.858 1.00 3.51 C ATOM 447 C TRP A 30 14.696 -6.967 -5.337 1.00 14.13 C ATOM 448 O TRP A 30 15.699 -6.874 -6.042 1.00 22.22 O ATOM 449 CB TRP A 30 12.960 -5.097 -5.392 1.00 13.32 C ATOM 450 CG TRP A 30 13.249 -4.834 -3.912 1.00 5.42 C ATOM 451 CD1 TRP A 30 12.368 -4.716 -2.908 1.00 45.33 C ATOM 452 CD2 TRP A 30 14.547 -4.662 -3.307 1.00 40.22 C ATOM 453 NE1 TRP A 30 13.002 -4.481 -1.705 1.00 44.10 N ATOM 454 CE2 TRP A 30 14.369 -4.447 -1.955 1.00 72.42 C ATOM 455 CE3 TRP A 30 15.830 -4.687 -3.882 1.00 33.14 C ATOM 456 CZ2 TRP A 30 15.430 -4.240 -1.065 1.00 63.24 C ATOM 457 CZ3 TRP A 30 16.879 -4.478 -2.980 1.00 51.31 C ATOM 458 CH2 TRP A 30 16.717 -4.260 -1.617 1.00 31.41 C ATOM 0 H TRP A 30 11.862 -7.245 -4.562 1.00 24.53 H new ATOM 0 HA TRP A 30 13.379 -6.448 -6.946 1.00 3.51 H new ATOM 0 HB2 TRP A 30 13.506 -4.370 -5.993 1.00 13.32 H new ATOM 0 HB3 TRP A 30 11.899 -4.933 -5.579 1.00 13.32 H new ATOM 0 HD1 TRP A 30 11.297 -4.795 -3.026 1.00 45.33 H new ATOM 0 HE1 TRP A 30 12.551 -4.355 -0.799 1.00 44.10 H new ATOM 0 HE3 TRP A 30 15.993 -4.854 -4.936 1.00 33.14 H new ATOM 0 HZ2 TRP A 30 15.265 -4.074 -0.011 1.00 63.24 H new ATOM 0 HZ3 TRP A 30 17.886 -4.487 -3.371 1.00 51.31 H new ATOM 0 HH2 TRP A 30 17.580 -4.107 -0.986 1.00 31.41 H new ATOM 469 N ALA A 31 14.688 -7.454 -4.104 1.00 10.11 N ATOM 470 CA ALA A 31 15.910 -7.930 -3.480 1.00 10.30 C ATOM 471 C ALA A 31 16.433 -9.143 -4.250 1.00 43.30 C ATOM 472 O ALA A 31 17.610 -9.486 -4.151 1.00 42.11 O ATOM 473 CB ALA A 31 15.642 -8.246 -2.007 1.00 4.31 C ATOM 0 H ALA A 31 13.854 -7.529 -3.521 1.00 10.11 H new ATOM 0 HA ALA A 31 16.682 -7.161 -3.514 1.00 10.30 H new ATOM 0 HB1 ALA A 31 16.559 -8.603 -1.539 1.00 4.31 H new ATOM 0 HB2 ALA A 31 15.302 -7.344 -1.498 1.00 4.31 H new ATOM 0 HB3 ALA A 31 14.874 -9.016 -1.934 1.00 4.31 H new ATOM 479 N SER A 32 15.533 -9.760 -5.002 1.00 32.22 N ATOM 480 CA SER A 32 15.888 -10.929 -5.789 1.00 74.51 C ATOM 481 C SER A 32 16.992 -10.571 -6.787 1.00 20.24 C ATOM 482 O SER A 32 17.776 -11.431 -7.185 1.00 25.14 O ATOM 483 CB SER A 32 14.669 -11.488 -6.524 1.00 42.42 C ATOM 484 OG SER A 32 14.065 -12.566 -5.813 1.00 32.15 O ATOM 0 H SER A 32 14.558 -9.472 -5.083 1.00 32.22 H new ATOM 0 HA SER A 32 16.255 -11.700 -5.112 1.00 74.51 H new ATOM 0 HB2 SER A 32 13.937 -10.694 -6.668 1.00 42.42 H new ATOM 0 HB3 SER A 32 14.968 -11.830 -7.515 1.00 42.42 H new ATOM 0 HG SER A 32 13.669 -12.229 -4.982 1.00 32.15 H new ATOM 490 N LEU A 33 17.017 -9.300 -7.161 1.00 44.03 N ATOM 491 CA LEU A 33 18.012 -8.819 -8.105 1.00 31.23 C ATOM 492 C LEU A 33 19.395 -9.314 -7.679 1.00 14.04 C ATOM 493 O LEU A 33 20.199 -9.720 -8.517 1.00 74.40 O ATOM 494 CB LEU A 33 17.921 -7.298 -8.249 1.00 64.32 C ATOM 495 CG LEU A 33 18.962 -6.487 -7.476 1.00 11.34 C ATOM 496 CD1 LEU A 33 19.057 -5.059 -8.015 1.00 23.52 C ATOM 497 CD2 LEU A 33 18.673 -6.514 -5.973 1.00 3.42 C ATOM 0 H LEU A 33 16.365 -8.589 -6.828 1.00 44.03 H new ATOM 0 HA LEU A 33 17.821 -9.223 -9.099 1.00 31.23 H new ATOM 0 HB2 LEU A 33 18.007 -7.047 -9.306 1.00 64.32 H new ATOM 0 HB3 LEU A 33 16.929 -6.981 -7.926 1.00 64.32 H new ATOM 0 HG LEU A 33 19.936 -6.953 -7.626 1.00 11.34 H new ATOM 0 HD11 LEU A 33 19.804 -4.505 -7.447 1.00 23.52 H new ATOM 0 HD12 LEU A 33 19.345 -5.085 -9.066 1.00 23.52 H new ATOM 0 HD13 LEU A 33 18.089 -4.568 -7.917 1.00 23.52 H new ATOM 0 HD21 LEU A 33 19.428 -5.930 -5.447 1.00 3.42 H new ATOM 0 HD22 LEU A 33 17.688 -6.088 -5.784 1.00 3.42 H new ATOM 0 HD23 LEU A 33 18.697 -7.544 -5.616 1.00 3.42 H new ATOM 509 N TRP A 34 19.631 -9.265 -6.376 1.00 32.53 N ATOM 510 CA TRP A 34 20.903 -9.704 -5.828 1.00 72.32 C ATOM 511 C TRP A 34 21.170 -11.124 -6.332 1.00 35.41 C ATOM 512 O TRP A 34 22.173 -11.369 -7.000 1.00 42.41 O ATOM 513 CB TRP A 34 20.907 -9.600 -4.301 1.00 3.34 C ATOM 514 CG TRP A 34 20.668 -8.186 -3.772 1.00 73.03 C ATOM 515 CD1 TRP A 34 19.659 -7.752 -3.003 1.00 73.44 C ATOM 516 CD2 TRP A 34 21.499 -7.029 -4.005 1.00 63.43 C ATOM 517 NE1 TRP A 34 19.779 -6.405 -2.725 1.00 34.30 N ATOM 518 CE2 TRP A 34 20.933 -5.951 -3.354 1.00 53.33 C ATOM 519 CE3 TRP A 34 22.689 -6.897 -4.742 1.00 33.24 C ATOM 520 CZ2 TRP A 34 21.487 -4.667 -3.373 1.00 74.44 C ATOM 521 CZ3 TRP A 34 23.230 -5.605 -4.752 1.00 41.44 C ATOM 522 CH2 TRP A 34 22.674 -4.511 -4.101 1.00 23.32 C ATOM 0 H TRP A 34 18.962 -8.928 -5.684 1.00 32.53 H new ATOM 0 HA TRP A 34 21.713 -9.057 -6.166 1.00 72.32 H new ATOM 0 HB2 TRP A 34 20.139 -10.261 -3.900 1.00 3.34 H new ATOM 0 HB3 TRP A 34 21.865 -9.960 -3.925 1.00 3.34 H new ATOM 0 HD1 TRP A 34 18.854 -8.377 -2.646 1.00 73.44 H new ATOM 0 HE1 TRP A 34 19.139 -5.846 -2.162 1.00 34.30 H new ATOM 0 HE3 TRP A 34 23.149 -7.726 -5.259 1.00 33.24 H new ATOM 0 HZ2 TRP A 34 21.025 -3.840 -2.854 1.00 74.44 H new ATOM 0 HZ3 TRP A 34 24.144 -5.448 -5.305 1.00 41.44 H new ATOM 0 HH2 TRP A 34 23.154 -3.545 -4.156 1.00 23.32 H new