USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 193 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 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= -0.775 K(o=-0.78,f=-1.5) USER MOD ----------------------------------------------------------------- ATOM 44 N PHE A 5 -20.866 1.482 -2.802 1.00 5.13 N ATOM 45 CA PHE A 5 -20.259 2.018 -1.595 1.00 52.03 C ATOM 46 C PHE A 5 -19.283 1.015 -0.978 1.00 12.41 C ATOM 47 O PHE A 5 -18.299 1.405 -0.353 1.00 73.41 O ATOM 48 CB PHE A 5 -21.395 2.283 -0.604 1.00 21.23 C ATOM 49 CG PHE A 5 -21.959 1.019 0.047 1.00 43.20 C ATOM 50 CD1 PHE A 5 -22.909 0.289 -0.594 1.00 14.54 C ATOM 51 CD2 PHE A 5 -21.510 0.625 1.269 1.00 61.31 C ATOM 52 CE1 PHE A 5 -23.433 -0.885 0.010 1.00 25.50 C ATOM 53 CE2 PHE A 5 -22.034 -0.547 1.875 1.00 30.25 C ATOM 54 CZ PHE A 5 -22.984 -1.278 1.232 1.00 43.11 C ATOM 0 HA PHE A 5 -19.703 2.926 -1.830 1.00 52.03 H new ATOM 0 HB2 PHE A 5 -21.033 2.952 0.177 1.00 21.23 H new ATOM 0 HB3 PHE A 5 -22.201 2.804 -1.121 1.00 21.23 H new ATOM 0 HD1 PHE A 5 -23.266 0.602 -1.564 1.00 14.54 H new ATOM 0 HD2 PHE A 5 -20.754 1.204 1.779 1.00 61.31 H new ATOM 0 HE1 PHE A 5 -24.187 -1.465 -0.501 1.00 25.50 H new ATOM 0 HE2 PHE A 5 -21.678 -0.858 2.846 1.00 30.25 H new ATOM 0 HZ PHE A 5 -23.382 -2.171 1.692 1.00 43.11 H new ATOM 64 N GLY A 6 -19.591 -0.258 -1.175 1.00 4.14 N ATOM 65 CA GLY A 6 -18.754 -1.321 -0.645 1.00 31.34 C ATOM 66 C GLY A 6 -17.403 -1.364 -1.363 1.00 34.31 C ATOM 67 O GLY A 6 -16.379 -1.664 -0.751 1.00 3.13 O ATOM 0 H GLY A 6 -20.409 -0.578 -1.694 1.00 4.14 H new ATOM 0 HA2 GLY A 6 -18.598 -1.168 0.423 1.00 31.34 H new ATOM 0 HA3 GLY A 6 -19.261 -2.279 -0.759 1.00 31.34 H new ATOM 71 N LEU A 7 -17.443 -1.059 -2.652 1.00 73.12 N ATOM 72 CA LEU A 7 -16.236 -1.058 -3.460 1.00 24.03 C ATOM 73 C LEU A 7 -15.291 0.034 -2.956 1.00 75.13 C ATOM 74 O LEU A 7 -14.104 -0.214 -2.747 1.00 63.44 O ATOM 75 CB LEU A 7 -16.584 -0.934 -4.944 1.00 12.35 C ATOM 76 CG LEU A 7 -15.409 -1.039 -5.919 1.00 55.22 C ATOM 77 CD1 LEU A 7 -15.314 -2.444 -6.514 1.00 13.31 C ATOM 78 CD2 LEU A 7 -15.500 0.038 -7.004 1.00 4.13 C ATOM 0 H LEU A 7 -18.294 -0.811 -3.157 1.00 73.12 H new ATOM 0 HA LEU A 7 -15.709 -2.007 -3.359 1.00 24.03 H new ATOM 0 HB2 LEU A 7 -17.308 -1.710 -5.193 1.00 12.35 H new ATOM 0 HB3 LEU A 7 -17.077 0.025 -5.102 1.00 12.35 H new ATOM 0 HG LEU A 7 -14.488 -0.862 -5.364 1.00 55.22 H new ATOM 0 HD11 LEU A 7 -14.471 -2.491 -7.203 1.00 13.31 H new ATOM 0 HD12 LEU A 7 -15.169 -3.169 -5.713 1.00 13.31 H new ATOM 0 HD13 LEU A 7 -16.234 -2.675 -7.050 1.00 13.31 H new ATOM 0 HD21 LEU A 7 -14.654 -0.058 -7.684 1.00 4.13 H new ATOM 0 HD22 LEU A 7 -16.429 -0.084 -7.561 1.00 4.13 H new ATOM 0 HD23 LEU A 7 -15.482 1.024 -6.540 1.00 4.13 H new ATOM 90 N LEU A 8 -15.853 1.221 -2.775 1.00 22.24 N ATOM 91 CA LEU A 8 -15.075 2.352 -2.300 1.00 4.21 C ATOM 92 C LEU A 8 -14.420 1.990 -0.966 1.00 24.42 C ATOM 93 O LEU A 8 -13.371 2.533 -0.617 1.00 52.53 O ATOM 94 CB LEU A 8 -15.943 3.610 -2.236 1.00 74.41 C ATOM 95 CG LEU A 8 -15.361 4.860 -2.898 1.00 74.32 C ATOM 96 CD1 LEU A 8 -14.211 5.435 -2.069 1.00 3.13 C ATOM 97 CD2 LEU A 8 -14.939 4.572 -4.340 1.00 72.53 C ATOM 0 H LEU A 8 -16.838 1.423 -2.949 1.00 22.24 H new ATOM 0 HA LEU A 8 -14.271 2.582 -2.999 1.00 4.21 H new ATOM 0 HB2 LEU A 8 -16.903 3.389 -2.703 1.00 74.41 H new ATOM 0 HB3 LEU A 8 -16.142 3.837 -1.189 1.00 74.41 H new ATOM 0 HG LEU A 8 -16.142 5.620 -2.937 1.00 74.32 H new ATOM 0 HD11 LEU A 8 -13.815 6.323 -2.562 1.00 3.13 H new ATOM 0 HD12 LEU A 8 -14.576 5.703 -1.077 1.00 3.13 H new ATOM 0 HD13 LEU A 8 -13.421 4.689 -1.976 1.00 3.13 H new ATOM 0 HD21 LEU A 8 -14.529 5.478 -4.787 1.00 72.53 H new ATOM 0 HD22 LEU A 8 -14.181 3.788 -4.348 1.00 72.53 H new ATOM 0 HD23 LEU A 8 -15.806 4.245 -4.914 1.00 72.53 H new ATOM 109 N GLY A 9 -15.063 1.075 -0.255 1.00 21.21 N ATOM 110 CA GLY A 9 -14.556 0.635 1.033 1.00 21.43 C ATOM 111 C GLY A 9 -13.299 -0.222 0.864 1.00 32.40 C ATOM 112 O GLY A 9 -12.447 -0.262 1.750 1.00 34.42 O ATOM 0 H GLY A 9 -15.931 0.626 -0.547 1.00 21.21 H new ATOM 0 HA2 GLY A 9 -14.329 1.502 1.654 1.00 21.43 H new ATOM 0 HA3 GLY A 9 -15.324 0.062 1.554 1.00 21.43 H new ATOM 116 N PHE A 10 -13.223 -0.884 -0.281 1.00 32.32 N ATOM 117 CA PHE A 10 -12.084 -1.736 -0.579 1.00 21.22 C ATOM 118 C PHE A 10 -10.938 -0.928 -1.191 1.00 52.44 C ATOM 119 O PHE A 10 -9.769 -1.206 -0.930 1.00 53.32 O ATOM 120 CB PHE A 10 -12.559 -2.777 -1.595 1.00 32.33 C ATOM 121 CG PHE A 10 -11.716 -2.830 -2.871 1.00 24.25 C ATOM 122 CD1 PHE A 10 -12.246 -2.420 -4.054 1.00 52.22 C ATOM 123 CD2 PHE A 10 -10.436 -3.288 -2.822 1.00 21.21 C ATOM 124 CE1 PHE A 10 -11.464 -2.469 -5.238 1.00 51.14 C ATOM 125 CE2 PHE A 10 -9.654 -3.337 -4.006 1.00 62.31 C ATOM 126 CZ PHE A 10 -10.184 -2.926 -5.189 1.00 15.22 C ATOM 0 H PHE A 10 -13.932 -0.848 -1.014 1.00 32.32 H new ATOM 0 HA PHE A 10 -11.716 -2.199 0.337 1.00 21.22 H new ATOM 0 HB2 PHE A 10 -12.549 -3.760 -1.124 1.00 32.33 H new ATOM 0 HB3 PHE A 10 -13.593 -2.562 -1.864 1.00 32.33 H new ATOM 0 HD1 PHE A 10 -13.262 -2.057 -4.093 1.00 52.22 H new ATOM 0 HD2 PHE A 10 -10.015 -3.614 -1.883 1.00 21.21 H new ATOM 0 HE1 PHE A 10 -11.886 -2.143 -6.177 1.00 51.14 H new ATOM 0 HE2 PHE A 10 -8.638 -3.701 -3.967 1.00 62.31 H new ATOM 0 HZ PHE A 10 -9.589 -2.962 -6.089 1.00 15.22 H new ATOM 136 N LEU A 11 -11.315 0.056 -1.994 1.00 74.14 N ATOM 137 CA LEU A 11 -10.334 0.907 -2.645 1.00 75.51 C ATOM 138 C LEU A 11 -9.405 1.509 -1.589 1.00 14.14 C ATOM 139 O LEU A 11 -8.210 1.674 -1.830 1.00 12.20 O ATOM 140 CB LEU A 11 -11.028 1.953 -3.520 1.00 14.35 C ATOM 141 CG LEU A 11 -10.108 2.919 -4.270 1.00 13.42 C ATOM 142 CD1 LEU A 11 -9.911 2.474 -5.721 1.00 70.42 C ATOM 143 CD2 LEU A 11 -10.627 4.355 -4.176 1.00 70.22 C ATOM 0 H LEU A 11 -12.286 0.283 -2.208 1.00 74.14 H new ATOM 0 HA LEU A 11 -9.712 0.321 -3.321 1.00 75.51 H new ATOM 0 HB2 LEU A 11 -11.648 1.433 -4.250 1.00 14.35 H new ATOM 0 HB3 LEU A 11 -11.699 2.537 -2.890 1.00 14.35 H new ATOM 0 HG LEU A 11 -9.129 2.899 -3.792 1.00 13.42 H new ATOM 0 HD11 LEU A 11 -9.253 3.178 -6.231 1.00 70.42 H new ATOM 0 HD12 LEU A 11 -9.463 1.480 -5.739 1.00 70.42 H new ATOM 0 HD13 LEU A 11 -10.876 2.447 -6.227 1.00 70.42 H new ATOM 0 HD21 LEU A 11 -9.955 5.021 -4.717 1.00 70.22 H new ATOM 0 HD22 LEU A 11 -11.624 4.411 -4.614 1.00 70.22 H new ATOM 0 HD23 LEU A 11 -10.673 4.658 -3.130 1.00 70.22 H new ATOM 155 N ALA A 12 -9.989 1.820 -0.442 1.00 60.30 N ATOM 156 CA ALA A 12 -9.229 2.400 0.652 1.00 2.13 C ATOM 157 C ALA A 12 -8.162 1.403 1.111 1.00 34.34 C ATOM 158 O ALA A 12 -7.007 1.774 1.314 1.00 11.13 O ATOM 159 CB ALA A 12 -10.181 2.795 1.783 1.00 74.52 C ATOM 0 H ALA A 12 -10.980 1.681 -0.246 1.00 60.30 H new ATOM 0 HA ALA A 12 -8.717 3.305 0.325 1.00 2.13 H new ATOM 0 HB1 ALA A 12 -9.610 3.230 2.604 1.00 74.52 H new ATOM 0 HB2 ALA A 12 -10.901 3.526 1.414 1.00 74.52 H new ATOM 0 HB3 ALA A 12 -10.711 1.911 2.138 1.00 74.52 H new ATOM 165 N ALA A 13 -8.587 0.157 1.260 1.00 52.11 N ATOM 166 CA ALA A 13 -7.683 -0.896 1.690 1.00 63.10 C ATOM 167 C ALA A 13 -6.573 -1.065 0.652 1.00 34.35 C ATOM 168 O ALA A 13 -5.487 -1.547 0.970 1.00 62.55 O ATOM 169 CB ALA A 13 -8.472 -2.187 1.915 1.00 53.45 C ATOM 0 H ALA A 13 -9.546 -0.147 1.091 1.00 52.11 H new ATOM 0 HA ALA A 13 -7.212 -0.633 2.637 1.00 63.10 H new ATOM 0 HB1 ALA A 13 -7.793 -2.977 2.238 1.00 53.45 H new ATOM 0 HB2 ALA A 13 -9.228 -2.022 2.683 1.00 53.45 H new ATOM 0 HB3 ALA A 13 -8.958 -2.483 0.985 1.00 53.45 H new ATOM 289 N GLU A 21 -8.495 -0.506 -13.230 1.00 21.23 N ATOM 290 CA GLU A 21 -8.173 -1.878 -13.583 1.00 12.11 C ATOM 291 C GLU A 21 -7.500 -1.929 -14.957 1.00 65.00 C ATOM 292 O GLU A 21 -6.441 -2.534 -15.111 1.00 24.41 O ATOM 293 CB GLU A 21 -9.423 -2.759 -13.552 1.00 1.44 C ATOM 294 CG GLU A 21 -9.886 -3.005 -12.115 1.00 64.54 C ATOM 295 CD GLU A 21 -9.712 -4.474 -11.726 1.00 25.04 C ATOM 296 OE1 GLU A 21 -8.904 -4.789 -10.839 1.00 41.14 O ATOM 297 OE2 GLU A 21 -10.453 -5.302 -12.380 1.00 44.40 O ATOM 0 HA GLU A 21 -7.474 -2.269 -12.843 1.00 12.11 H new ATOM 0 HB2 GLU A 21 -10.223 -2.282 -14.119 1.00 1.44 H new ATOM 0 HB3 GLU A 21 -9.213 -3.712 -14.038 1.00 1.44 H new ATOM 0 HG2 GLU A 21 -9.316 -2.375 -11.433 1.00 64.54 H new ATOM 0 HG3 GLU A 21 -10.933 -2.720 -12.013 1.00 64.54 H new ATOM 305 N GLN A 22 -8.144 -1.287 -15.920 1.00 72.41 N ATOM 306 CA GLN A 22 -7.621 -1.251 -17.275 1.00 72.24 C ATOM 307 C GLN A 22 -6.187 -0.716 -17.277 1.00 11.35 C ATOM 308 O GLN A 22 -5.302 -1.307 -17.895 1.00 72.34 O ATOM 309 CB GLN A 22 -8.519 -0.414 -18.188 1.00 11.30 C ATOM 310 CG GLN A 22 -7.817 -0.099 -19.510 1.00 1.35 C ATOM 311 CD GLN A 22 -8.800 -0.162 -20.681 1.00 34.33 C ATOM 312 OE1 GLN A 22 -8.701 -0.999 -21.563 1.00 74.12 O ATOM 313 NE2 GLN A 22 -9.750 0.767 -20.640 1.00 70.24 N ATOM 0 H GLN A 22 -9.024 -0.787 -15.789 1.00 72.41 H new ATOM 0 HA GLN A 22 -7.609 -2.269 -17.665 1.00 72.24 H new ATOM 0 HB2 GLN A 22 -9.446 -0.952 -18.384 1.00 11.30 H new ATOM 0 HB3 GLN A 22 -8.789 0.515 -17.686 1.00 11.30 H new ATOM 0 HG2 GLN A 22 -7.368 0.893 -19.460 1.00 1.35 H new ATOM 0 HG3 GLN A 22 -7.006 -0.808 -19.673 1.00 1.35 H new ATOM 0 HE21 GLN A 22 -9.775 1.438 -19.872 1.00 70.24 H new ATOM 0 HE22 GLN A 22 -10.454 0.809 -21.377 1.00 70.24 H new ATOM 322 N GLU A 23 -6.003 0.395 -16.579 1.00 24.23 N ATOM 323 CA GLU A 23 -4.692 1.015 -16.492 1.00 42.31 C ATOM 324 C GLU A 23 -3.707 0.079 -15.790 1.00 5.43 C ATOM 325 O GLU A 23 -2.512 0.099 -16.078 1.00 61.43 O ATOM 326 CB GLU A 23 -4.771 2.365 -15.777 1.00 63.03 C ATOM 327 CG GLU A 23 -4.004 2.329 -14.453 1.00 74.54 C ATOM 328 CD GLU A 23 -4.269 3.594 -13.633 1.00 23.23 C ATOM 329 OE1 GLU A 23 -5.096 4.428 -14.029 1.00 64.44 O ATOM 330 OE2 GLU A 23 -3.580 3.693 -12.546 1.00 14.34 O ATOM 0 H GLU A 23 -6.740 0.882 -16.069 1.00 24.23 H new ATOM 0 HA GLU A 23 -4.330 1.197 -17.504 1.00 42.31 H new ATOM 0 HB2 GLU A 23 -4.361 3.145 -16.418 1.00 63.03 H new ATOM 0 HB3 GLU A 23 -5.814 2.622 -15.591 1.00 63.03 H new ATOM 0 HG2 GLU A 23 -4.301 1.451 -13.880 1.00 74.54 H new ATOM 0 HG3 GLU A 23 -2.936 2.235 -14.649 1.00 74.54 H new ATOM 338 N LEU A 24 -4.246 -0.721 -14.880 1.00 34.23 N ATOM 339 CA LEU A 24 -3.429 -1.662 -14.134 1.00 24.42 C ATOM 340 C LEU A 24 -3.046 -2.831 -15.044 1.00 25.24 C ATOM 341 O LEU A 24 -1.969 -3.408 -14.899 1.00 22.24 O ATOM 342 CB LEU A 24 -4.143 -2.091 -12.850 1.00 2.04 C ATOM 343 CG LEU A 24 -3.243 -2.580 -11.713 1.00 0.24 C ATOM 344 CD1 LEU A 24 -3.745 -2.074 -10.360 1.00 42.42 C ATOM 345 CD2 LEU A 24 -3.105 -4.104 -11.740 1.00 72.34 C ATOM 0 H LEU A 24 -5.238 -0.736 -14.643 1.00 34.23 H new ATOM 0 HA LEU A 24 -2.501 -1.189 -13.813 1.00 24.42 H new ATOM 0 HB2 LEU A 24 -4.730 -1.248 -12.485 1.00 2.04 H new ATOM 0 HB3 LEU A 24 -4.847 -2.886 -13.097 1.00 2.04 H new ATOM 0 HG LEU A 24 -2.247 -2.164 -11.863 1.00 0.24 H new ATOM 0 HD11 LEU A 24 -3.088 -2.436 -9.569 1.00 42.42 H new ATOM 0 HD12 LEU A 24 -3.749 -0.984 -10.358 1.00 42.42 H new ATOM 0 HD13 LEU A 24 -4.757 -2.441 -10.187 1.00 42.42 H new ATOM 0 HD21 LEU A 24 -2.461 -4.426 -10.922 1.00 72.34 H new ATOM 0 HD22 LEU A 24 -4.088 -4.560 -11.628 1.00 72.34 H new ATOM 0 HD23 LEU A 24 -2.668 -4.413 -12.689 1.00 72.34 H new ATOM 357 N LEU A 25 -3.947 -3.145 -15.963 1.00 44.15 N ATOM 358 CA LEU A 25 -3.716 -4.234 -16.897 1.00 45.33 C ATOM 359 C LEU A 25 -2.531 -3.885 -17.798 1.00 72.43 C ATOM 360 O LEU A 25 -1.715 -4.746 -18.119 1.00 4.43 O ATOM 361 CB LEU A 25 -4.998 -4.561 -17.664 1.00 32.10 C ATOM 362 CG LEU A 25 -5.732 -5.832 -17.232 1.00 53.44 C ATOM 363 CD1 LEU A 25 -7.220 -5.753 -17.587 1.00 25.43 C ATOM 364 CD2 LEU A 25 -5.068 -7.077 -17.821 1.00 13.23 C ATOM 0 H LEU A 25 -4.839 -2.664 -16.081 1.00 44.15 H new ATOM 0 HA LEU A 25 -3.451 -5.146 -16.362 1.00 45.33 H new ATOM 0 HB2 LEU A 25 -5.682 -3.718 -17.565 1.00 32.10 H new ATOM 0 HB3 LEU A 25 -4.752 -4.649 -18.722 1.00 32.10 H new ATOM 0 HG LEU A 25 -5.663 -5.914 -16.147 1.00 53.44 H new ATOM 0 HD11 LEU A 25 -7.719 -6.669 -17.269 1.00 25.43 H new ATOM 0 HD12 LEU A 25 -7.670 -4.900 -17.080 1.00 25.43 H new ATOM 0 HD13 LEU A 25 -7.331 -5.634 -18.665 1.00 25.43 H new ATOM 0 HD21 LEU A 25 -5.610 -7.966 -17.498 1.00 13.23 H new ATOM 0 HD22 LEU A 25 -5.084 -7.018 -18.909 1.00 13.23 H new ATOM 0 HD23 LEU A 25 -4.036 -7.136 -17.476 1.00 13.23 H new ATOM 376 N GLU A 26 -2.474 -2.618 -18.183 1.00 72.13 N ATOM 377 CA GLU A 26 -1.402 -2.144 -19.041 1.00 75.23 C ATOM 378 C GLU A 26 -0.043 -2.461 -18.418 1.00 22.42 C ATOM 379 O GLU A 26 0.925 -2.723 -19.130 1.00 0.22 O ATOM 380 CB GLU A 26 -1.543 -0.645 -19.317 1.00 61.14 C ATOM 381 CG GLU A 26 -2.430 -0.393 -20.539 1.00 62.44 C ATOM 382 CD GLU A 26 -1.666 -0.663 -21.835 1.00 33.34 C ATOM 383 OE1 GLU A 26 -0.438 -0.494 -21.879 1.00 4.35 O ATOM 384 OE2 GLU A 26 -2.393 -1.063 -22.824 1.00 5.23 O ATOM 0 H GLU A 26 -3.153 -1.905 -17.916 1.00 72.13 H new ATOM 0 HA GLU A 26 -1.471 -2.664 -19.996 1.00 75.23 H new ATOM 0 HB2 GLU A 26 -1.970 -0.150 -18.445 1.00 61.14 H new ATOM 0 HB3 GLU A 26 -0.558 -0.208 -19.482 1.00 61.14 H new ATOM 0 HG2 GLU A 26 -3.311 -1.033 -20.492 1.00 62.44 H new ATOM 0 HG3 GLU A 26 -2.784 0.638 -20.529 1.00 62.44 H new ATOM 392 N LEU A 27 -0.012 -2.427 -17.093 1.00 33.33 N ATOM 393 CA LEU A 27 1.214 -2.708 -16.365 1.00 53.12 C ATOM 394 C LEU A 27 1.409 -4.223 -16.270 1.00 64.43 C ATOM 395 O LEU A 27 2.539 -4.704 -16.212 1.00 22.32 O ATOM 396 CB LEU A 27 1.205 -2.002 -15.008 1.00 75.11 C ATOM 397 CG LEU A 27 2.471 -1.222 -14.649 1.00 35.33 C ATOM 398 CD1 LEU A 27 3.674 -2.158 -14.521 1.00 1.31 C ATOM 399 CD2 LEU A 27 2.725 -0.097 -15.655 1.00 73.32 C ATOM 0 H LEU A 27 -0.817 -2.209 -16.505 1.00 33.33 H new ATOM 0 HA LEU A 27 2.076 -2.308 -16.900 1.00 53.12 H new ATOM 0 HB2 LEU A 27 0.360 -1.314 -14.984 1.00 75.11 H new ATOM 0 HB3 LEU A 27 1.030 -2.749 -14.233 1.00 75.11 H new ATOM 0 HG LEU A 27 2.321 -0.756 -13.675 1.00 35.33 H new ATOM 0 HD11 LEU A 27 4.561 -1.578 -14.265 1.00 1.31 H new ATOM 0 HD12 LEU A 27 3.482 -2.892 -13.738 1.00 1.31 H new ATOM 0 HD13 LEU A 27 3.837 -2.672 -15.468 1.00 1.31 H new ATOM 0 HD21 LEU A 27 3.631 0.442 -15.377 1.00 73.32 H new ATOM 0 HD22 LEU A 27 2.846 -0.521 -16.652 1.00 73.32 H new ATOM 0 HD23 LEU A 27 1.879 0.590 -15.654 1.00 73.32 H new ATOM 411 N ASP A 28 0.290 -4.931 -16.255 1.00 12.32 N ATOM 412 CA ASP A 28 0.324 -6.381 -16.168 1.00 43.31 C ATOM 413 C ASP A 28 0.968 -6.949 -17.434 1.00 4.40 C ATOM 414 O ASP A 28 1.913 -7.734 -17.355 1.00 61.23 O ATOM 415 CB ASP A 28 -1.089 -6.959 -16.056 1.00 30.11 C ATOM 416 CG ASP A 28 -1.174 -8.334 -15.388 1.00 12.00 C ATOM 417 OD1 ASP A 28 -0.157 -8.903 -14.966 1.00 64.41 O ATOM 418 OD2 ASP A 28 -2.362 -8.828 -15.309 1.00 42.54 O ATOM 0 H ASP A 28 -0.646 -4.528 -16.302 1.00 12.32 H new ATOM 0 HA ASP A 28 0.896 -6.652 -15.281 1.00 43.31 H new ATOM 0 HB2 ASP A 28 -1.708 -6.260 -15.494 1.00 30.11 H new ATOM 0 HB3 ASP A 28 -1.517 -7.030 -17.056 1.00 30.11 H new ATOM 424 N LYS A 29 0.432 -6.533 -18.571 1.00 42.11 N ATOM 425 CA LYS A 29 0.942 -6.991 -19.851 1.00 30.14 C ATOM 426 C LYS A 29 2.424 -6.626 -19.965 1.00 23.35 C ATOM 427 O LYS A 29 3.213 -7.384 -20.528 1.00 43.43 O ATOM 428 CB LYS A 29 0.086 -6.445 -20.996 1.00 3.04 C ATOM 429 CG LYS A 29 0.453 -4.994 -21.313 1.00 2.11 C ATOM 430 CD LYS A 29 1.507 -4.925 -22.420 1.00 23.32 C ATOM 431 CE LYS A 29 1.256 -3.730 -23.341 1.00 72.34 C ATOM 432 NZ LYS A 29 0.299 -4.091 -24.412 1.00 44.30 N ATOM 0 H LYS A 29 -0.351 -5.883 -18.632 1.00 42.11 H new ATOM 0 HA LYS A 29 0.873 -8.077 -19.921 1.00 30.14 H new ATOM 0 HB2 LYS A 29 0.225 -7.061 -21.884 1.00 3.04 H new ATOM 0 HB3 LYS A 29 -0.969 -6.507 -20.727 1.00 3.04 H new ATOM 0 HG2 LYS A 29 -0.439 -4.448 -21.621 1.00 2.11 H new ATOM 0 HG3 LYS A 29 0.831 -4.506 -20.415 1.00 2.11 H new ATOM 0 HD2 LYS A 29 2.500 -4.845 -21.977 1.00 23.32 H new ATOM 0 HD3 LYS A 29 1.490 -5.847 -23.001 1.00 23.32 H new ATOM 0 HE2 LYS A 29 0.864 -2.894 -22.762 1.00 72.34 H new ATOM 0 HE3 LYS A 29 2.196 -3.400 -23.782 1.00 72.34 H new ATOM 0 HZ1 LYS A 29 0.140 -3.268 -25.028 1.00 44.30 H new ATOM 0 HZ2 LYS A 29 0.687 -4.875 -24.975 1.00 44.30 H new ATOM 0 HZ3 LYS A 29 -0.604 -4.384 -23.987 1.00 44.30 H new ATOM 445 N TRP A 30 2.758 -5.465 -19.420 1.00 33.21 N ATOM 446 CA TRP A 30 4.131 -4.991 -19.452 1.00 31.24 C ATOM 447 C TRP A 30 4.996 -5.992 -18.685 1.00 45.13 C ATOM 448 O TRP A 30 5.866 -6.641 -19.264 1.00 75.23 O ATOM 449 CB TRP A 30 4.233 -3.567 -18.902 1.00 41.25 C ATOM 450 CG TRP A 30 5.657 -3.009 -18.878 1.00 45.42 C ATOM 451 CD1 TRP A 30 6.282 -2.302 -19.829 1.00 71.10 C ATOM 452 CD2 TRP A 30 6.614 -3.141 -17.806 1.00 33.50 C ATOM 453 NE1 TRP A 30 7.566 -1.970 -19.450 1.00 33.44 N ATOM 454 CE2 TRP A 30 7.775 -2.497 -18.181 1.00 75.40 C ATOM 455 CE3 TRP A 30 6.503 -3.783 -16.560 1.00 50.43 C ATOM 456 CZ2 TRP A 30 8.913 -2.431 -17.369 1.00 24.31 C ATOM 457 CZ3 TRP A 30 7.649 -3.710 -15.759 1.00 72.31 C ATOM 458 CH2 TRP A 30 8.825 -3.064 -16.123 1.00 63.03 C ATOM 0 H TRP A 30 2.101 -4.839 -18.954 1.00 33.21 H new ATOM 0 HA TRP A 30 4.494 -4.933 -20.478 1.00 31.24 H new ATOM 0 HB2 TRP A 30 3.607 -2.910 -19.505 1.00 41.25 H new ATOM 0 HB3 TRP A 30 3.830 -3.550 -17.889 1.00 41.25 H new ATOM 0 HD1 TRP A 30 5.837 -2.027 -20.774 1.00 71.10 H new ATOM 0 HE1 TRP A 30 8.239 -1.436 -20.000 1.00 33.44 H new ATOM 0 HE3 TRP A 30 5.604 -4.293 -16.245 1.00 50.43 H new ATOM 0 HZ2 TRP A 30 9.810 -1.920 -17.686 1.00 24.31 H new ATOM 0 HZ3 TRP A 30 7.617 -4.189 -14.791 1.00 72.31 H new ATOM 0 HH2 TRP A 30 9.667 -3.050 -15.447 1.00 63.03 H new ATOM 469 N ALA A 31 4.726 -6.088 -17.390 1.00 71.13 N ATOM 470 CA ALA A 31 5.469 -6.999 -16.537 1.00 4.01 C ATOM 471 C ALA A 31 5.408 -8.409 -17.128 1.00 23.13 C ATOM 472 O ALA A 31 6.317 -9.212 -16.922 1.00 53.11 O ATOM 473 CB ALA A 31 4.907 -6.939 -15.115 1.00 40.34 C ATOM 0 H ALA A 31 4.003 -5.550 -16.912 1.00 71.13 H new ATOM 0 HA ALA A 31 6.518 -6.708 -16.486 1.00 4.01 H new ATOM 0 HB1 ALA A 31 5.464 -7.623 -14.474 1.00 40.34 H new ATOM 0 HB2 ALA A 31 5.000 -5.924 -14.730 1.00 40.34 H new ATOM 0 HB3 ALA A 31 3.856 -7.228 -15.127 1.00 40.34 H new ATOM 479 N SER A 32 4.328 -8.667 -17.851 1.00 20.41 N ATOM 480 CA SER A 32 4.137 -9.965 -18.473 1.00 31.05 C ATOM 481 C SER A 32 5.372 -10.338 -19.297 1.00 21.12 C ATOM 482 O SER A 32 5.713 -11.515 -19.414 1.00 72.54 O ATOM 483 CB SER A 32 2.888 -9.975 -19.357 1.00 72.23 C ATOM 484 OG SER A 32 2.319 -11.276 -19.464 1.00 20.35 O ATOM 0 H SER A 32 3.576 -7.998 -18.020 1.00 20.41 H new ATOM 0 HA SER A 32 3.997 -10.704 -17.684 1.00 31.05 H new ATOM 0 HB2 SER A 32 2.148 -9.289 -18.946 1.00 72.23 H new ATOM 0 HB3 SER A 32 3.145 -9.609 -20.351 1.00 72.23 H new ATOM 0 HG SER A 32 1.523 -11.239 -20.035 1.00 20.35 H new ATOM 490 N LEU A 33 6.009 -9.314 -19.845 1.00 33.13 N ATOM 491 CA LEU A 33 7.198 -9.519 -20.654 1.00 63.21 C ATOM 492 C LEU A 33 8.208 -10.357 -19.866 1.00 52.33 C ATOM 493 O LEU A 33 8.914 -11.184 -20.440 1.00 25.34 O ATOM 494 CB LEU A 33 7.757 -8.178 -21.136 1.00 11.41 C ATOM 495 CG LEU A 33 8.356 -7.273 -20.057 1.00 0.55 C ATOM 496 CD1 LEU A 33 9.852 -7.544 -19.885 1.00 73.24 C ATOM 497 CD2 LEU A 33 8.069 -5.801 -20.355 1.00 51.02 C ATOM 0 H LEU A 33 5.724 -8.340 -19.745 1.00 33.13 H new ATOM 0 HA LEU A 33 6.952 -10.079 -21.556 1.00 63.21 H new ATOM 0 HB2 LEU A 33 8.525 -8.375 -21.884 1.00 11.41 H new ATOM 0 HB3 LEU A 33 6.957 -7.632 -21.636 1.00 11.41 H new ATOM 0 HG LEU A 33 7.875 -7.507 -19.107 1.00 0.55 H new ATOM 0 HD11 LEU A 33 10.254 -6.888 -19.113 1.00 73.24 H new ATOM 0 HD12 LEU A 33 10.002 -8.583 -19.593 1.00 73.24 H new ATOM 0 HD13 LEU A 33 10.367 -7.354 -20.827 1.00 73.24 H new ATOM 0 HD21 LEU A 33 8.506 -5.180 -19.573 1.00 51.02 H new ATOM 0 HD22 LEU A 33 8.505 -5.533 -21.317 1.00 51.02 H new ATOM 0 HD23 LEU A 33 6.991 -5.640 -20.387 1.00 51.02 H new ATOM 509 N TRP A 34 8.241 -10.114 -18.564 1.00 61.11 N ATOM 510 CA TRP A 34 9.152 -10.837 -17.691 1.00 35.11 C ATOM 511 C TRP A 34 8.721 -12.304 -17.669 1.00 11.34 C ATOM 512 O TRP A 34 9.551 -13.201 -17.807 1.00 0.02 O ATOM 513 CB TRP A 34 9.194 -10.205 -16.299 1.00 63.12 C ATOM 514 CG TRP A 34 9.824 -8.811 -16.267 1.00 43.21 C ATOM 515 CD1 TRP A 34 9.271 -7.646 -16.631 1.00 11.45 C ATOM 516 CD2 TRP A 34 11.159 -8.481 -15.828 1.00 32.34 C ATOM 517 NE1 TRP A 34 10.148 -6.595 -16.461 1.00 73.31 N ATOM 518 CE2 TRP A 34 11.333 -7.119 -15.957 1.00 75.04 C ATOM 519 CE3 TRP A 34 12.187 -9.308 -15.338 1.00 55.41 C ATOM 520 CZ2 TRP A 34 12.522 -6.462 -15.618 1.00 52.13 C ATOM 521 CZ3 TRP A 34 13.368 -8.635 -15.004 1.00 11.34 C ATOM 522 CH2 TRP A 34 13.559 -7.265 -15.129 1.00 61.13 C ATOM 0 H TRP A 34 7.652 -9.427 -18.092 1.00 61.11 H new ATOM 0 HA TRP A 34 10.174 -10.780 -18.067 1.00 35.11 H new ATOM 0 HB2 TRP A 34 8.178 -10.142 -15.909 1.00 63.12 H new ATOM 0 HB3 TRP A 34 9.752 -10.860 -15.630 1.00 63.12 H new ATOM 0 HD1 TRP A 34 8.265 -7.543 -17.010 1.00 11.45 H new ATOM 0 HE1 TRP A 34 9.961 -5.614 -16.667 1.00 73.31 H new ATOM 0 HE3 TRP A 34 12.074 -10.376 -15.228 1.00 55.41 H new ATOM 0 HZ2 TRP A 34 12.633 -5.393 -15.728 1.00 52.13 H new ATOM 0 HZ3 TRP A 34 14.189 -9.223 -14.622 1.00 11.34 H new ATOM 0 HH2 TRP A 34 14.503 -6.821 -14.850 1.00 61.13 H new ATOM 533 N ASN A 35 7.422 -12.504 -17.496 1.00 62.21 N ATOM 534 CA ASN A 35 6.871 -13.848 -17.453 1.00 33.21 C ATOM 535 C ASN A 35 5.965 -14.061 -18.668 1.00 40.03 C ATOM 536 O ASN A 35 6.172 -14.990 -19.446 1.00 31.12 O ATOM 537 CB ASN A 35 6.031 -14.059 -16.192 1.00 14.43 C ATOM 538 CG ASN A 35 5.406 -12.743 -15.724 1.00 43.42 C ATOM 539 OD1 ASN A 35 4.305 -12.379 -16.103 1.00 42.22 O ATOM 540 ND2 ASN A 35 6.167 -12.053 -14.881 1.00 3.05 N ATOM 0 H ASN A 35 6.736 -11.758 -17.384 1.00 62.21 H new ATOM 0 HA ASN A 35 7.701 -14.554 -17.454 1.00 33.21 H new ATOM 0 HB2 ASN A 35 5.246 -14.788 -16.391 1.00 14.43 H new ATOM 0 HB3 ASN A 35 6.655 -14.472 -15.399 1.00 14.43 H new ATOM 0 HD21 ASN A 35 5.839 -11.161 -14.511 1.00 3.05 H new ATOM 0 HD22 ASN A 35 7.079 -12.415 -14.604 1.00 3.05 H new