USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=2 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= -0.0393 K(o=-0.039,f=-1.7!) USER MOD Single : A 29 LYS NZ :NH3+ -168:sc= 0.0896 (180deg=0.062) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= -0.308 K(o=-0.31,f=-0.83) USER MOD ----------------------------------------------------------------- ATOM 44 N PHE A 5 -20.641 1.031 -2.677 1.00 62.33 N ATOM 45 CA PHE A 5 -20.261 1.387 -1.321 1.00 24.21 C ATOM 46 C PHE A 5 -19.102 0.517 -0.830 1.00 61.54 C ATOM 47 O PHE A 5 -18.222 0.994 -0.115 1.00 62.42 O ATOM 48 CB PHE A 5 -21.482 1.136 -0.434 1.00 60.45 C ATOM 49 CG PHE A 5 -21.781 -0.344 -0.189 1.00 10.31 C ATOM 50 CD1 PHE A 5 -21.090 -1.029 0.762 1.00 41.24 C ATOM 51 CD2 PHE A 5 -22.737 -0.975 -0.923 1.00 23.43 C ATOM 52 CE1 PHE A 5 -21.367 -2.403 0.989 1.00 53.53 C ATOM 53 CE2 PHE A 5 -23.014 -2.350 -0.696 1.00 31.13 C ATOM 54 CZ PHE A 5 -22.323 -3.034 0.255 1.00 60.22 C ATOM 0 HA PHE A 5 -19.939 2.428 -1.286 1.00 24.21 H new ATOM 0 HB2 PHE A 5 -21.328 1.628 0.526 1.00 60.45 H new ATOM 0 HB3 PHE A 5 -22.354 1.601 -0.894 1.00 60.45 H new ATOM 0 HD1 PHE A 5 -20.331 -0.528 1.344 1.00 41.24 H new ATOM 0 HD2 PHE A 5 -23.285 -0.431 -1.678 1.00 23.43 H new ATOM 0 HE1 PHE A 5 -20.819 -2.947 1.744 1.00 53.53 H new ATOM 0 HE2 PHE A 5 -23.773 -2.852 -1.278 1.00 31.13 H new ATOM 0 HZ PHE A 5 -22.533 -4.079 0.428 1.00 60.22 H new ATOM 64 N GLY A 6 -19.138 -0.745 -1.234 1.00 0.31 N ATOM 65 CA GLY A 6 -18.102 -1.686 -0.844 1.00 3.03 C ATOM 66 C GLY A 6 -16.821 -1.454 -1.649 1.00 71.24 C ATOM 67 O GLY A 6 -15.724 -1.740 -1.170 1.00 2.15 O ATOM 0 H GLY A 6 -19.869 -1.137 -1.828 1.00 0.31 H new ATOM 0 HA2 GLY A 6 -17.891 -1.580 0.220 1.00 3.03 H new ATOM 0 HA3 GLY A 6 -18.454 -2.706 -1.000 1.00 3.03 H new ATOM 71 N LEU A 7 -17.003 -0.940 -2.855 1.00 4.32 N ATOM 72 CA LEU A 7 -15.875 -0.668 -3.731 1.00 34.22 C ATOM 73 C LEU A 7 -15.016 0.441 -3.119 1.00 73.45 C ATOM 74 O LEU A 7 -13.791 0.337 -3.088 1.00 43.33 O ATOM 75 CB LEU A 7 -16.360 -0.358 -5.148 1.00 12.31 C ATOM 76 CG LEU A 7 -15.602 -1.051 -6.283 1.00 34.15 C ATOM 77 CD1 LEU A 7 -14.133 -0.626 -6.300 1.00 33.02 C ATOM 78 CD2 LEU A 7 -15.758 -2.570 -6.198 1.00 43.21 C ATOM 0 H LEU A 7 -17.914 -0.704 -3.247 1.00 4.32 H new ATOM 0 HA LEU A 7 -15.241 -1.550 -3.821 1.00 34.22 H new ATOM 0 HB2 LEU A 7 -17.412 -0.634 -5.219 1.00 12.31 H new ATOM 0 HB3 LEU A 7 -16.301 0.719 -5.303 1.00 12.31 H new ATOM 0 HG LEU A 7 -16.040 -0.735 -7.230 1.00 34.15 H new ATOM 0 HD11 LEU A 7 -13.617 -1.133 -7.116 1.00 33.02 H new ATOM 0 HD12 LEU A 7 -14.068 0.453 -6.444 1.00 33.02 H new ATOM 0 HD13 LEU A 7 -13.666 -0.895 -5.353 1.00 33.02 H new ATOM 0 HD21 LEU A 7 -15.210 -3.038 -7.016 1.00 43.21 H new ATOM 0 HD22 LEU A 7 -15.362 -2.924 -5.246 1.00 43.21 H new ATOM 0 HD23 LEU A 7 -16.813 -2.832 -6.272 1.00 43.21 H new ATOM 90 N LEU A 8 -15.694 1.478 -2.646 1.00 64.44 N ATOM 91 CA LEU A 8 -15.008 2.604 -2.036 1.00 23.11 C ATOM 92 C LEU A 8 -14.209 2.115 -0.826 1.00 55.05 C ATOM 93 O LEU A 8 -13.033 2.443 -0.680 1.00 14.43 O ATOM 94 CB LEU A 8 -16.001 3.720 -1.707 1.00 15.35 C ATOM 95 CG LEU A 8 -15.618 5.122 -2.188 1.00 2.33 C ATOM 96 CD1 LEU A 8 -14.122 5.379 -1.993 1.00 73.20 C ATOM 97 CD2 LEU A 8 -16.052 5.341 -3.640 1.00 22.44 C ATOM 0 H LEU A 8 -16.710 1.561 -2.673 1.00 64.44 H new ATOM 0 HA LEU A 8 -14.293 3.039 -2.735 1.00 23.11 H new ATOM 0 HB2 LEU A 8 -16.967 3.460 -2.141 1.00 15.35 H new ATOM 0 HB3 LEU A 8 -16.136 3.752 -0.626 1.00 15.35 H new ATOM 0 HG LEU A 8 -16.152 5.850 -1.578 1.00 2.33 H new ATOM 0 HD11 LEU A 8 -13.876 6.382 -2.343 1.00 73.20 H new ATOM 0 HD12 LEU A 8 -13.873 5.292 -0.935 1.00 73.20 H new ATOM 0 HD13 LEU A 8 -13.550 4.646 -2.562 1.00 73.20 H new ATOM 0 HD21 LEU A 8 -15.768 6.344 -3.957 1.00 22.44 H new ATOM 0 HD22 LEU A 8 -15.564 4.606 -4.280 1.00 22.44 H new ATOM 0 HD23 LEU A 8 -17.133 5.228 -3.717 1.00 22.44 H new ATOM 109 N GLY A 9 -14.880 1.338 0.011 1.00 72.22 N ATOM 110 CA GLY A 9 -14.248 0.801 1.204 1.00 14.13 C ATOM 111 C GLY A 9 -13.004 -0.013 0.845 1.00 23.22 C ATOM 112 O GLY A 9 -11.954 0.143 1.469 1.00 13.43 O ATOM 0 H GLY A 9 -15.856 1.067 -0.113 1.00 72.22 H new ATOM 0 HA2 GLY A 9 -13.973 1.617 1.873 1.00 14.13 H new ATOM 0 HA3 GLY A 9 -14.956 0.172 1.743 1.00 14.13 H new ATOM 116 N PHE A 10 -13.161 -0.864 -0.158 1.00 72.11 N ATOM 117 CA PHE A 10 -12.063 -1.702 -0.607 1.00 1.54 C ATOM 118 C PHE A 10 -10.968 -0.864 -1.270 1.00 33.43 C ATOM 119 O PHE A 10 -9.795 -1.236 -1.244 1.00 50.10 O ATOM 120 CB PHE A 10 -12.637 -2.676 -1.639 1.00 20.13 C ATOM 121 CG PHE A 10 -11.635 -3.108 -2.712 1.00 23.30 C ATOM 122 CD1 PHE A 10 -10.425 -3.611 -2.348 1.00 45.51 C ATOM 123 CD2 PHE A 10 -11.955 -2.988 -4.028 1.00 62.34 C ATOM 124 CE1 PHE A 10 -9.495 -4.013 -3.344 1.00 53.12 C ATOM 125 CE2 PHE A 10 -11.025 -3.389 -5.024 1.00 44.35 C ATOM 126 CZ PHE A 10 -9.815 -3.893 -4.660 1.00 14.14 C ATOM 0 H PHE A 10 -14.033 -0.991 -0.673 1.00 72.11 H new ATOM 0 HA PHE A 10 -11.621 -2.222 0.243 1.00 1.54 H new ATOM 0 HB2 PHE A 10 -13.005 -3.562 -1.122 1.00 20.13 H new ATOM 0 HB3 PHE A 10 -13.495 -2.211 -2.124 1.00 20.13 H new ATOM 0 HD1 PHE A 10 -10.171 -3.705 -1.302 1.00 45.51 H new ATOM 0 HD2 PHE A 10 -12.916 -2.588 -4.316 1.00 62.34 H new ATOM 0 HE1 PHE A 10 -8.534 -4.414 -3.056 1.00 53.12 H new ATOM 0 HE2 PHE A 10 -11.278 -3.294 -6.070 1.00 44.35 H new ATOM 0 HZ PHE A 10 -9.108 -4.198 -5.417 1.00 14.14 H new ATOM 136 N LEU A 11 -11.388 0.252 -1.846 1.00 13.52 N ATOM 137 CA LEU A 11 -10.458 1.146 -2.514 1.00 52.11 C ATOM 138 C LEU A 11 -9.490 1.731 -1.483 1.00 52.25 C ATOM 139 O LEU A 11 -8.295 1.849 -1.746 1.00 22.43 O ATOM 140 CB LEU A 11 -11.216 2.206 -3.317 1.00 23.22 C ATOM 141 CG LEU A 11 -10.353 3.197 -4.101 1.00 70.21 C ATOM 142 CD1 LEU A 11 -9.939 4.379 -3.222 1.00 52.35 C ATOM 143 CD2 LEU A 11 -9.145 2.497 -4.727 1.00 43.13 C ATOM 0 H LEU A 11 -12.361 0.558 -1.864 1.00 13.52 H new ATOM 0 HA LEU A 11 -9.858 0.598 -3.240 1.00 52.11 H new ATOM 0 HB2 LEU A 11 -11.878 1.698 -4.018 1.00 23.22 H new ATOM 0 HB3 LEU A 11 -11.849 2.769 -2.631 1.00 23.22 H new ATOM 0 HG LEU A 11 -10.952 3.598 -4.919 1.00 70.21 H new ATOM 0 HD11 LEU A 11 -9.327 5.068 -3.804 1.00 52.35 H new ATOM 0 HD12 LEU A 11 -10.829 4.897 -2.866 1.00 52.35 H new ATOM 0 HD13 LEU A 11 -9.366 4.015 -2.369 1.00 52.35 H new ATOM 0 HD21 LEU A 11 -8.549 3.224 -5.278 1.00 43.13 H new ATOM 0 HD22 LEU A 11 -8.536 2.049 -3.941 1.00 43.13 H new ATOM 0 HD23 LEU A 11 -9.488 1.718 -5.408 1.00 43.13 H new ATOM 155 N ALA A 12 -10.044 2.081 -0.332 1.00 35.02 N ATOM 156 CA ALA A 12 -9.245 2.651 0.740 1.00 61.50 C ATOM 157 C ALA A 12 -8.255 1.600 1.247 1.00 52.22 C ATOM 158 O ALA A 12 -7.057 1.862 1.333 1.00 65.53 O ATOM 159 CB ALA A 12 -10.168 3.165 1.847 1.00 21.31 C ATOM 0 H ALA A 12 -11.036 1.981 -0.118 1.00 35.02 H new ATOM 0 HA ALA A 12 -8.666 3.501 0.377 1.00 61.50 H new ATOM 0 HB1 ALA A 12 -9.569 3.592 2.651 1.00 21.31 H new ATOM 0 HB2 ALA A 12 -10.831 3.930 1.442 1.00 21.31 H new ATOM 0 HB3 ALA A 12 -10.763 2.339 2.237 1.00 21.31 H new ATOM 165 N ALA A 13 -8.794 0.432 1.568 1.00 14.03 N ATOM 166 CA ALA A 13 -7.973 -0.659 2.063 1.00 63.34 C ATOM 167 C ALA A 13 -7.034 -1.131 0.951 1.00 14.11 C ATOM 168 O ALA A 13 -5.968 -1.679 1.224 1.00 71.51 O ATOM 169 CB ALA A 13 -8.875 -1.782 2.580 1.00 34.45 C ATOM 0 H ALA A 13 -9.789 0.218 1.495 1.00 14.03 H new ATOM 0 HA ALA A 13 -7.355 -0.326 2.897 1.00 63.34 H new ATOM 0 HB1 ALA A 13 -8.259 -2.601 2.952 1.00 34.45 H new ATOM 0 HB2 ALA A 13 -9.501 -1.403 3.388 1.00 34.45 H new ATOM 0 HB3 ALA A 13 -9.508 -2.143 1.769 1.00 34.45 H new ATOM 289 N GLU A 21 -4.061 2.774 -15.359 1.00 32.32 N ATOM 290 CA GLU A 21 -3.348 4.040 -15.360 1.00 63.33 C ATOM 291 C GLU A 21 -4.203 5.132 -14.714 1.00 2.50 C ATOM 292 O GLU A 21 -3.706 5.925 -13.916 1.00 3.13 O ATOM 293 CB GLU A 21 -2.934 4.435 -16.778 1.00 12.21 C ATOM 294 CG GLU A 21 -1.895 3.461 -17.338 1.00 62.23 C ATOM 295 CD GLU A 21 -0.820 4.203 -18.133 1.00 30.04 C ATOM 296 OE1 GLU A 21 -0.001 4.926 -17.546 1.00 34.00 O ATOM 297 OE2 GLU A 21 -0.852 4.008 -19.408 1.00 3.42 O ATOM 0 HA GLU A 21 -2.438 3.922 -14.771 1.00 63.33 H new ATOM 0 HB2 GLU A 21 -3.811 4.449 -17.426 1.00 12.21 H new ATOM 0 HB3 GLU A 21 -2.525 5.445 -16.773 1.00 12.21 H new ATOM 0 HG2 GLU A 21 -1.431 2.909 -16.521 1.00 62.23 H new ATOM 0 HG3 GLU A 21 -2.386 2.729 -17.979 1.00 62.23 H new ATOM 305 N GLN A 22 -5.475 5.138 -15.084 1.00 73.45 N ATOM 306 CA GLN A 22 -6.405 6.120 -14.551 1.00 73.22 C ATOM 307 C GLN A 22 -6.384 6.095 -13.021 1.00 40.41 C ATOM 308 O GLN A 22 -6.313 7.143 -12.381 1.00 71.33 O ATOM 309 CB GLN A 22 -7.820 5.881 -15.084 1.00 33.25 C ATOM 310 CG GLN A 22 -8.721 7.086 -14.804 1.00 14.35 C ATOM 311 CD GLN A 22 -10.196 6.717 -14.969 1.00 45.22 C ATOM 312 OE1 GLN A 22 -10.561 5.562 -15.119 1.00 31.21 O ATOM 313 NE2 GLN A 22 -11.022 7.759 -14.934 1.00 3.45 N ATOM 0 H GLN A 22 -5.884 4.479 -15.746 1.00 73.45 H new ATOM 0 HA GLN A 22 -6.089 7.109 -14.883 1.00 73.22 H new ATOM 0 HB2 GLN A 22 -7.782 5.692 -16.157 1.00 33.25 H new ATOM 0 HB3 GLN A 22 -8.242 4.990 -14.619 1.00 33.25 H new ATOM 0 HG2 GLN A 22 -8.544 7.449 -13.792 1.00 14.35 H new ATOM 0 HG3 GLN A 22 -8.468 7.900 -15.483 1.00 14.35 H new ATOM 0 HE21 GLN A 22 -10.651 8.700 -14.805 1.00 3.45 H new ATOM 0 HE22 GLN A 22 -12.027 7.617 -15.036 1.00 3.45 H new ATOM 322 N GLU A 23 -6.448 4.888 -12.481 1.00 64.54 N ATOM 323 CA GLU A 23 -6.436 4.712 -11.038 1.00 41.05 C ATOM 324 C GLU A 23 -5.135 5.257 -10.447 1.00 21.52 C ATOM 325 O GLU A 23 -5.117 5.739 -9.314 1.00 0.44 O ATOM 326 CB GLU A 23 -6.636 3.242 -10.662 1.00 13.41 C ATOM 327 CG GLU A 23 -7.951 2.705 -11.231 1.00 43.13 C ATOM 328 CD GLU A 23 -9.073 2.792 -10.195 1.00 14.32 C ATOM 329 OE1 GLU A 23 -8.958 3.546 -9.218 1.00 21.32 O ATOM 330 OE2 GLU A 23 -10.096 2.042 -10.434 1.00 51.01 O ATOM 0 H GLU A 23 -6.508 4.022 -13.016 1.00 64.54 H new ATOM 0 HA GLU A 23 -7.268 5.277 -10.617 1.00 41.05 H new ATOM 0 HB2 GLU A 23 -5.803 2.650 -11.040 1.00 13.41 H new ATOM 0 HB3 GLU A 23 -6.635 3.137 -9.577 1.00 13.41 H new ATOM 0 HG2 GLU A 23 -8.226 3.274 -12.119 1.00 43.13 H new ATOM 0 HG3 GLU A 23 -7.820 1.669 -11.544 1.00 43.13 H new ATOM 338 N LEU A 24 -4.077 5.163 -11.239 1.00 43.31 N ATOM 339 CA LEU A 24 -2.774 5.640 -10.809 1.00 72.45 C ATOM 340 C LEU A 24 -2.784 7.168 -10.768 1.00 34.32 C ATOM 341 O LEU A 24 -2.223 7.773 -9.855 1.00 75.14 O ATOM 342 CB LEU A 24 -1.670 5.054 -11.691 1.00 13.41 C ATOM 343 CG LEU A 24 -1.153 3.672 -11.290 1.00 10.12 C ATOM 344 CD1 LEU A 24 -2.266 2.830 -10.663 1.00 33.32 C ATOM 345 CD2 LEU A 24 -0.500 2.964 -12.479 1.00 14.20 C ATOM 0 H LEU A 24 -4.096 4.763 -12.177 1.00 43.31 H new ATOM 0 HA LEU A 24 -2.557 5.295 -9.798 1.00 72.45 H new ATOM 0 HB2 LEU A 24 -2.041 4.998 -12.714 1.00 13.41 H new ATOM 0 HB3 LEU A 24 -0.829 5.747 -11.695 1.00 13.41 H new ATOM 0 HG LEU A 24 -0.382 3.804 -10.531 1.00 10.12 H new ATOM 0 HD11 LEU A 24 -1.871 1.852 -10.387 1.00 33.32 H new ATOM 0 HD12 LEU A 24 -2.645 3.333 -9.773 1.00 33.32 H new ATOM 0 HD13 LEU A 24 -3.076 2.705 -11.382 1.00 33.32 H new ATOM 0 HD21 LEU A 24 -0.141 1.983 -12.166 1.00 14.20 H new ATOM 0 HD22 LEU A 24 -1.232 2.845 -13.278 1.00 14.20 H new ATOM 0 HD23 LEU A 24 0.339 3.559 -12.841 1.00 14.20 H new ATOM 357 N LEU A 25 -3.426 7.751 -11.770 1.00 13.21 N ATOM 358 CA LEU A 25 -3.516 9.199 -11.861 1.00 51.22 C ATOM 359 C LEU A 25 -4.161 9.746 -10.586 1.00 34.21 C ATOM 360 O LEU A 25 -3.701 10.744 -10.033 1.00 11.41 O ATOM 361 CB LEU A 25 -4.243 9.611 -13.143 1.00 24.31 C ATOM 362 CG LEU A 25 -3.516 10.623 -14.030 1.00 32.31 C ATOM 363 CD1 LEU A 25 -4.119 10.655 -15.436 1.00 60.54 C ATOM 364 CD2 LEU A 25 -3.501 12.010 -13.382 1.00 60.24 C ATOM 0 H LEU A 25 -3.889 7.247 -12.526 1.00 13.21 H new ATOM 0 HA LEU A 25 -2.521 9.639 -11.930 1.00 51.22 H new ATOM 0 HB2 LEU A 25 -4.436 8.714 -13.732 1.00 24.31 H new ATOM 0 HB3 LEU A 25 -5.212 10.028 -12.870 1.00 24.31 H new ATOM 0 HG LEU A 25 -2.479 10.303 -14.132 1.00 32.31 H new ATOM 0 HD11 LEU A 25 -3.583 11.383 -16.045 1.00 60.54 H new ATOM 0 HD12 LEU A 25 -4.034 9.668 -15.891 1.00 60.54 H new ATOM 0 HD13 LEU A 25 -5.170 10.937 -15.375 1.00 60.54 H new ATOM 0 HD21 LEU A 25 -2.978 12.710 -14.033 1.00 60.24 H new ATOM 0 HD22 LEU A 25 -4.525 12.351 -13.230 1.00 60.24 H new ATOM 0 HD23 LEU A 25 -2.989 11.957 -12.421 1.00 60.24 H new ATOM 376 N GLU A 26 -5.215 9.069 -10.156 1.00 73.51 N ATOM 377 CA GLU A 26 -5.927 9.475 -8.956 1.00 55.32 C ATOM 378 C GLU A 26 -4.976 9.502 -7.758 1.00 33.32 C ATOM 379 O GLU A 26 -5.141 10.314 -6.849 1.00 61.51 O ATOM 380 CB GLU A 26 -7.121 8.556 -8.689 1.00 65.11 C ATOM 381 CG GLU A 26 -8.294 8.899 -9.608 1.00 52.31 C ATOM 382 CD GLU A 26 -9.480 9.438 -8.807 1.00 24.40 C ATOM 383 OE1 GLU A 26 -9.786 10.637 -8.884 1.00 74.05 O ATOM 384 OE2 GLU A 26 -10.092 8.563 -8.083 1.00 11.31 O ATOM 0 H GLU A 26 -5.594 8.242 -10.617 1.00 73.51 H new ATOM 0 HA GLU A 26 -6.314 10.482 -9.110 1.00 55.32 H new ATOM 0 HB2 GLU A 26 -6.826 7.518 -8.842 1.00 65.11 H new ATOM 0 HB3 GLU A 26 -7.431 8.650 -7.648 1.00 65.11 H new ATOM 0 HG2 GLU A 26 -7.980 9.640 -10.343 1.00 52.31 H new ATOM 0 HG3 GLU A 26 -8.598 8.011 -10.162 1.00 52.31 H new ATOM 392 N LEU A 27 -4.003 8.605 -7.796 1.00 23.44 N ATOM 393 CA LEU A 27 -3.025 8.515 -6.724 1.00 0.24 C ATOM 394 C LEU A 27 -2.234 9.823 -6.651 1.00 62.13 C ATOM 395 O LEU A 27 -1.996 10.348 -5.564 1.00 52.34 O ATOM 396 CB LEU A 27 -2.147 7.275 -6.903 1.00 65.31 C ATOM 397 CG LEU A 27 -1.671 6.599 -5.615 1.00 13.21 C ATOM 398 CD1 LEU A 27 -0.869 7.573 -4.749 1.00 61.22 C ATOM 399 CD2 LEU A 27 -2.847 5.987 -4.850 1.00 41.42 C ATOM 0 H LEU A 27 -3.870 7.933 -8.552 1.00 23.44 H new ATOM 0 HA LEU A 27 -3.523 8.389 -5.763 1.00 0.24 H new ATOM 0 HB2 LEU A 27 -2.701 6.543 -7.491 1.00 65.31 H new ATOM 0 HB3 LEU A 27 -1.271 7.556 -7.488 1.00 65.31 H new ATOM 0 HG LEU A 27 -1.002 5.782 -5.885 1.00 13.21 H new ATOM 0 HD11 LEU A 27 -0.543 7.068 -3.840 1.00 61.22 H new ATOM 0 HD12 LEU A 27 0.002 7.920 -5.304 1.00 61.22 H new ATOM 0 HD13 LEU A 27 -1.495 8.426 -4.485 1.00 61.22 H new ATOM 0 HD21 LEU A 27 -2.481 5.513 -3.939 1.00 41.42 H new ATOM 0 HD22 LEU A 27 -3.559 6.770 -4.591 1.00 41.42 H new ATOM 0 HD23 LEU A 27 -3.339 5.241 -5.475 1.00 41.42 H new ATOM 411 N ASP A 28 -1.848 10.312 -7.821 1.00 64.05 N ATOM 412 CA ASP A 28 -1.090 11.548 -7.902 1.00 62.24 C ATOM 413 C ASP A 28 -1.856 12.660 -7.183 1.00 3.33 C ATOM 414 O ASP A 28 -1.257 13.494 -6.506 1.00 2.33 O ATOM 415 CB ASP A 28 -0.889 11.975 -9.357 1.00 33.02 C ATOM 416 CG ASP A 28 0.106 13.120 -9.563 1.00 3.33 C ATOM 417 OD1 ASP A 28 -0.284 14.289 -9.695 1.00 34.11 O ATOM 418 OD2 ASP A 28 1.346 12.766 -9.587 1.00 61.43 O ATOM 0 H ASP A 28 -2.047 9.874 -8.720 1.00 64.05 H new ATOM 0 HA ASP A 28 -0.118 11.379 -7.438 1.00 62.24 H new ATOM 0 HB2 ASP A 28 -0.550 11.112 -9.930 1.00 33.02 H new ATOM 0 HB3 ASP A 28 -1.853 12.273 -9.769 1.00 33.02 H new ATOM 424 N LYS A 29 -3.169 12.635 -7.356 1.00 75.51 N ATOM 425 CA LYS A 29 -4.024 13.632 -6.731 1.00 2.41 C ATOM 426 C LYS A 29 -4.052 13.399 -5.220 1.00 63.32 C ATOM 427 O LYS A 29 -4.211 14.341 -4.445 1.00 13.32 O ATOM 428 CB LYS A 29 -5.410 13.630 -7.380 1.00 14.14 C ATOM 429 CG LYS A 29 -5.322 13.999 -8.862 1.00 33.04 C ATOM 430 CD LYS A 29 -6.710 14.016 -9.506 1.00 0.52 C ATOM 431 CE LYS A 29 -6.765 13.079 -10.714 1.00 21.22 C ATOM 432 NZ LYS A 29 -8.023 12.297 -10.706 1.00 32.05 N ATOM 0 H LYS A 29 -3.662 11.942 -7.919 1.00 75.51 H new ATOM 0 HA LYS A 29 -3.623 14.633 -6.891 1.00 2.41 H new ATOM 0 HB2 LYS A 29 -5.864 12.645 -7.273 1.00 14.14 H new ATOM 0 HB3 LYS A 29 -6.058 14.338 -6.863 1.00 14.14 H new ATOM 0 HG2 LYS A 29 -4.855 14.978 -8.970 1.00 33.04 H new ATOM 0 HG3 LYS A 29 -4.685 13.283 -9.381 1.00 33.04 H new ATOM 0 HD2 LYS A 29 -7.459 13.715 -8.773 1.00 0.52 H new ATOM 0 HD3 LYS A 29 -6.958 15.031 -9.817 1.00 0.52 H new ATOM 0 HE2 LYS A 29 -6.696 13.658 -11.635 1.00 21.22 H new ATOM 0 HE3 LYS A 29 -5.910 12.404 -10.697 1.00 21.22 H new ATOM 0 HZ1 LYS A 29 -7.959 11.530 -11.405 1.00 32.05 H new ATOM 0 HZ2 LYS A 29 -8.174 11.892 -9.760 1.00 32.05 H new ATOM 0 HZ3 LYS A 29 -8.820 12.920 -10.947 1.00 32.05 H new ATOM 445 N TRP A 30 -3.896 12.137 -4.845 1.00 73.33 N ATOM 446 CA TRP A 30 -3.903 11.768 -3.439 1.00 1.23 C ATOM 447 C TRP A 30 -2.612 12.295 -2.807 1.00 54.13 C ATOM 448 O TRP A 30 -2.654 13.161 -1.935 1.00 72.40 O ATOM 449 CB TRP A 30 -4.077 10.258 -3.270 1.00 70.41 C ATOM 450 CG TRP A 30 -4.064 9.789 -1.814 1.00 72.35 C ATOM 451 CD1 TRP A 30 -5.107 9.642 -0.985 1.00 30.30 C ATOM 452 CD2 TRP A 30 -2.905 9.409 -1.043 1.00 35.43 C ATOM 453 NE1 TRP A 30 -4.706 9.198 0.258 1.00 64.20 N ATOM 454 CE2 TRP A 30 -3.324 9.052 0.223 1.00 53.41 C ATOM 455 CE3 TRP A 30 -1.546 9.371 -1.402 1.00 70.04 C ATOM 456 CZ2 TRP A 30 -2.448 8.629 1.230 1.00 55.41 C ATOM 457 CZ3 TRP A 30 -0.684 8.946 -0.384 1.00 10.23 C ATOM 458 CH2 TRP A 30 -1.090 8.583 0.894 1.00 40.43 C ATOM 0 H TRP A 30 -3.764 11.358 -5.490 1.00 73.33 H new ATOM 0 HA TRP A 30 -4.752 12.218 -2.925 1.00 1.23 H new ATOM 0 HB2 TRP A 30 -5.019 9.958 -3.729 1.00 70.41 H new ATOM 0 HB3 TRP A 30 -3.281 9.748 -3.812 1.00 70.41 H new ATOM 0 HD1 TRP A 30 -6.132 9.846 -1.256 1.00 30.30 H new ATOM 0 HE1 TRP A 30 -5.312 9.011 1.057 1.00 64.20 H new ATOM 0 HE3 TRP A 30 -1.195 9.648 -2.385 1.00 70.04 H new ATOM 0 HZ2 TRP A 30 -2.801 8.353 2.213 1.00 55.41 H new ATOM 0 HZ3 TRP A 30 0.371 8.897 -0.608 1.00 10.23 H new ATOM 0 HH2 TRP A 30 -0.361 8.267 1.625 1.00 40.43 H new ATOM 469 N ALA A 31 -1.498 11.749 -3.271 1.00 34.52 N ATOM 470 CA ALA A 31 -0.198 12.155 -2.762 1.00 43.25 C ATOM 471 C ALA A 31 -0.058 13.673 -2.884 1.00 74.21 C ATOM 472 O ALA A 31 0.659 14.298 -2.104 1.00 62.31 O ATOM 473 CB ALA A 31 0.902 11.405 -3.516 1.00 62.32 C ATOM 0 H ALA A 31 -1.468 11.029 -3.993 1.00 34.52 H new ATOM 0 HA ALA A 31 -0.102 11.900 -1.707 1.00 43.25 H new ATOM 0 HB1 ALA A 31 1.877 11.709 -3.135 1.00 62.32 H new ATOM 0 HB2 ALA A 31 0.775 10.332 -3.372 1.00 62.32 H new ATOM 0 HB3 ALA A 31 0.839 11.639 -4.579 1.00 62.32 H new ATOM 479 N SER A 32 -0.754 14.223 -3.868 1.00 75.44 N ATOM 480 CA SER A 32 -0.717 15.657 -4.101 1.00 3.51 C ATOM 481 C SER A 32 -1.032 16.407 -2.806 1.00 41.03 C ATOM 482 O SER A 32 -0.519 17.502 -2.577 1.00 40.55 O ATOM 483 CB SER A 32 -1.699 16.062 -5.201 1.00 43.53 C ATOM 484 OG SER A 32 -2.590 17.086 -4.771 1.00 55.14 O ATOM 0 H SER A 32 -1.347 13.701 -4.513 1.00 75.44 H new ATOM 0 HA SER A 32 0.287 15.923 -4.432 1.00 3.51 H new ATOM 0 HB2 SER A 32 -1.144 16.407 -6.073 1.00 43.53 H new ATOM 0 HB3 SER A 32 -2.273 15.190 -5.513 1.00 43.53 H new ATOM 0 HG SER A 32 -3.200 17.317 -5.502 1.00 55.14 H new ATOM 490 N LEU A 33 -1.874 15.787 -1.991 1.00 54.20 N ATOM 491 CA LEU A 33 -2.263 16.383 -0.725 1.00 74.32 C ATOM 492 C LEU A 33 -1.009 16.762 0.064 1.00 25.42 C ATOM 493 O LEU A 33 -0.959 17.819 0.690 1.00 60.32 O ATOM 494 CB LEU A 33 -3.210 15.453 0.037 1.00 41.31 C ATOM 495 CG LEU A 33 -2.595 14.154 0.564 1.00 55.43 C ATOM 496 CD1 LEU A 33 -2.052 14.342 1.981 1.00 53.25 C ATOM 497 CD2 LEU A 33 -3.596 13.000 0.480 1.00 61.12 C ATOM 0 H LEU A 33 -2.297 14.879 -2.183 1.00 54.20 H new ATOM 0 HA LEU A 33 -2.823 17.303 -0.895 1.00 74.32 H new ATOM 0 HB2 LEU A 33 -3.626 16.003 0.881 1.00 41.31 H new ATOM 0 HB3 LEU A 33 -4.042 15.198 -0.619 1.00 41.31 H new ATOM 0 HG LEU A 33 -1.750 13.892 -0.072 1.00 55.43 H new ATOM 0 HD11 LEU A 33 -1.620 13.405 2.333 1.00 53.25 H new ATOM 0 HD12 LEU A 33 -1.284 15.116 1.977 1.00 53.25 H new ATOM 0 HD13 LEU A 33 -2.864 14.639 2.645 1.00 53.25 H new ATOM 0 HD21 LEU A 33 -3.134 12.089 0.861 1.00 61.12 H new ATOM 0 HD22 LEU A 33 -4.476 13.237 1.078 1.00 61.12 H new ATOM 0 HD23 LEU A 33 -3.892 12.850 -0.558 1.00 61.12 H new ATOM 509 N TRP A 34 -0.023 15.877 0.008 1.00 52.55 N ATOM 510 CA TRP A 34 1.228 16.104 0.709 1.00 20.42 C ATOM 511 C TRP A 34 1.917 17.310 0.067 1.00 10.21 C ATOM 512 O TRP A 34 2.345 18.229 0.763 1.00 32.25 O ATOM 513 CB TRP A 34 2.097 14.845 0.702 1.00 2.15 C ATOM 514 CG TRP A 34 1.494 13.668 1.470 1.00 64.44 C ATOM 515 CD1 TRP A 34 0.553 12.808 1.056 1.00 32.24 C ATOM 516 CD2 TRP A 34 1.829 13.254 2.812 1.00 4.23 C ATOM 517 NE1 TRP A 34 0.259 11.874 2.028 1.00 52.04 N ATOM 518 CE2 TRP A 34 1.060 12.153 3.130 1.00 50.22 C ATOM 519 CE3 TRP A 34 2.753 13.790 3.725 1.00 25.05 C ATOM 520 CZ2 TRP A 34 1.136 11.495 4.363 1.00 52.31 C ATOM 521 CZ3 TRP A 34 2.817 13.122 4.954 1.00 74.14 C ATOM 522 CH2 TRP A 34 2.049 12.013 5.290 1.00 13.21 C ATOM 0 H TRP A 34 -0.067 15.001 -0.513 1.00 52.55 H new ATOM 0 HA TRP A 34 1.046 16.326 1.761 1.00 20.42 H new ATOM 0 HB2 TRP A 34 2.270 14.541 -0.330 1.00 2.15 H new ATOM 0 HB3 TRP A 34 3.070 15.085 1.131 1.00 2.15 H new ATOM 0 HD1 TRP A 34 0.084 12.842 0.084 1.00 32.24 H new ATOM 0 HE1 TRP A 34 -0.421 11.118 1.952 1.00 52.04 H new ATOM 0 HE3 TRP A 34 3.366 14.650 3.497 1.00 25.05 H new ATOM 0 HZ2 TRP A 34 0.524 10.634 4.587 1.00 52.31 H new ATOM 0 HZ3 TRP A 34 3.512 13.494 5.692 1.00 74.14 H new ATOM 0 HH2 TRP A 34 2.156 11.553 6.261 1.00 13.21 H new ATOM 533 N ASN A 35 2.004 17.267 -1.255 1.00 54.41 N ATOM 534 CA ASN A 35 2.633 18.344 -1.999 1.00 21.11 C ATOM 535 C ASN A 35 1.594 19.009 -2.903 1.00 3.34 C ATOM 536 O ASN A 35 1.403 20.223 -2.847 1.00 53.12 O ATOM 537 CB ASN A 35 3.762 17.815 -2.886 1.00 2.34 C ATOM 538 CG ASN A 35 3.464 16.391 -3.362 1.00 41.11 C ATOM 539 OD1 ASN A 35 2.728 16.167 -4.308 1.00 2.35 O ATOM 540 ND2 ASN A 35 4.074 15.445 -2.653 1.00 2.23 N ATOM 0 H ASN A 35 1.649 16.503 -1.829 1.00 54.41 H new ATOM 0 HA ASN A 35 3.041 19.055 -1.281 1.00 21.11 H new ATOM 0 HB2 ASN A 35 3.890 18.471 -3.747 1.00 2.34 H new ATOM 0 HB3 ASN A 35 4.701 17.828 -2.332 1.00 2.34 H new ATOM 0 HD21 ASN A 35 3.938 14.462 -2.890 1.00 2.23 H new ATOM 0 HD22 ASN A 35 4.678 15.702 -1.872 1.00 2.23 H new