USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 221 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 Set 1.1: A 11 SER OG : rot -56:sc= 1.26 USER MOD Set 1.2: A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 THR N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0 USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 6 HIS : no HD1:sc= 0 X(o=0,f=-0.076) USER MOD Single : A 8 CYS SG : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= 0.263 K(o=0.26,f=-2.3!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.12 X(o=-0.12,f=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -29.258 26.567 5.502 1.00 0.00 N ATOM 2 CA THR A 1 -28.263 25.828 6.260 1.00 0.00 C ATOM 3 C THR A 1 -28.892 24.589 6.900 1.00 0.00 C ATOM 4 O THR A 1 -28.434 23.470 6.677 1.00 0.00 O ATOM 5 CB THR A 1 -27.635 26.784 7.276 1.00 0.00 C ATOM 6 OG1 THR A 1 -26.777 27.609 6.493 1.00 0.00 O ATOM 7 CG2 THR A 1 -26.688 26.072 8.243 1.00 0.00 C ATOM 0 H1 THR A 1 -28.816 27.405 5.074 1.00 0.00 H new ATOM 0 H2 THR A 1 -29.646 25.959 4.753 1.00 0.00 H new ATOM 0 H3 THR A 1 -30.026 26.867 6.136 1.00 0.00 H new ATOM 0 HA THR A 1 -27.471 25.454 5.612 1.00 0.00 H new ATOM 0 HB THR A 1 -28.423 27.281 7.841 1.00 0.00 H new ATOM 0 HG1 THR A 1 -26.330 28.260 7.073 1.00 0.00 H new ATOM 0 HG21 THR A 1 -26.270 26.796 8.942 1.00 0.00 H new ATOM 0 HG22 THR A 1 -27.238 25.310 8.795 1.00 0.00 H new ATOM 0 HG23 THR A 1 -25.881 25.602 7.682 1.00 0.00 H new ATOM 15 N SER A 2 -29.933 24.831 7.683 1.00 0.00 N ATOM 16 CA SER A 2 -30.630 23.749 8.357 1.00 0.00 C ATOM 17 C SER A 2 -31.789 23.253 7.490 1.00 0.00 C ATOM 18 O SER A 2 -32.662 22.531 7.969 1.00 0.00 O ATOM 19 CB SER A 2 -31.146 24.195 9.727 1.00 0.00 C ATOM 20 OG SER A 2 -30.090 24.339 10.674 1.00 0.00 O ATOM 0 H SER A 2 -30.311 25.761 7.866 1.00 0.00 H new ATOM 0 HA SER A 2 -29.925 22.932 8.512 1.00 0.00 H new ATOM 0 HB2 SER A 2 -31.673 25.144 9.625 1.00 0.00 H new ATOM 0 HB3 SER A 2 -31.868 23.467 10.097 1.00 0.00 H new ATOM 0 HG SER A 2 -30.460 24.626 11.535 1.00 0.00 H new ATOM 26 N SER A 3 -31.760 23.660 6.230 1.00 0.00 N ATOM 27 CA SER A 3 -32.797 23.266 5.292 1.00 0.00 C ATOM 28 C SER A 3 -32.262 22.193 4.341 1.00 0.00 C ATOM 29 O SER A 3 -33.028 21.383 3.820 1.00 0.00 O ATOM 30 CB SER A 3 -33.309 24.470 4.498 1.00 0.00 C ATOM 31 OG SER A 3 -34.465 24.151 3.730 1.00 0.00 O ATOM 0 H SER A 3 -31.034 24.259 5.836 1.00 0.00 H new ATOM 0 HA SER A 3 -33.633 22.857 5.859 1.00 0.00 H new ATOM 0 HB2 SER A 3 -33.543 25.284 5.184 1.00 0.00 H new ATOM 0 HB3 SER A 3 -32.521 24.829 3.835 1.00 0.00 H new ATOM 0 HG SER A 3 -34.761 24.946 3.239 1.00 0.00 H new ATOM 37 N ILE A 4 -30.952 22.221 4.145 1.00 0.00 N ATOM 38 CA ILE A 4 -30.307 21.260 3.267 1.00 0.00 C ATOM 39 C ILE A 4 -30.046 19.965 4.038 1.00 0.00 C ATOM 40 O ILE A 4 -30.538 18.903 3.659 1.00 0.00 O ATOM 41 CB ILE A 4 -29.049 21.867 2.641 1.00 0.00 C ATOM 42 CG1 ILE A 4 -29.404 23.032 1.715 1.00 0.00 C ATOM 43 CG2 ILE A 4 -28.221 20.797 1.926 1.00 0.00 C ATOM 44 CD1 ILE A 4 -28.732 24.326 2.177 1.00 0.00 C ATOM 0 H ILE A 4 -30.320 22.894 4.579 1.00 0.00 H new ATOM 0 HA ILE A 4 -30.961 21.008 2.433 1.00 0.00 H new ATOM 0 HB ILE A 4 -28.430 22.271 3.442 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -29.092 22.800 0.697 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -30.485 23.167 1.694 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -27.333 21.255 1.490 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -27.921 20.031 2.641 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -28.819 20.342 1.137 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -29.001 25.137 1.501 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -29.065 24.569 3.186 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -27.650 24.195 2.174 1.00 0.00 H new ATOM 56 N VAL A 5 -29.274 20.095 5.107 1.00 0.00 N ATOM 57 CA VAL A 5 -28.942 18.948 5.935 1.00 0.00 C ATOM 58 C VAL A 5 -30.182 18.066 6.097 1.00 0.00 C ATOM 59 O VAL A 5 -30.149 16.879 5.777 1.00 0.00 O ATOM 60 CB VAL A 5 -28.363 19.418 7.271 1.00 0.00 C ATOM 61 CG1 VAL A 5 -28.213 18.247 8.245 1.00 0.00 C ATOM 62 CG2 VAL A 5 -27.028 20.137 7.068 1.00 0.00 C ATOM 0 H VAL A 5 -28.869 20.978 5.419 1.00 0.00 H new ATOM 0 HA VAL A 5 -28.172 18.342 5.458 1.00 0.00 H new ATOM 0 HB VAL A 5 -29.063 20.130 7.708 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -27.800 18.608 9.187 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -29.189 17.797 8.426 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -27.543 17.501 7.817 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -26.639 20.461 8.033 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -26.316 19.458 6.599 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -27.177 21.006 6.427 1.00 0.00 H new ATOM 72 N HIS A 6 -31.245 18.681 6.593 1.00 0.00 N ATOM 73 CA HIS A 6 -32.493 17.967 6.801 1.00 0.00 C ATOM 74 C HIS A 6 -32.838 17.159 5.548 1.00 0.00 C ATOM 75 O HIS A 6 -33.032 15.947 5.621 1.00 0.00 O ATOM 76 CB HIS A 6 -33.609 18.930 7.211 1.00 0.00 C ATOM 77 CG HIS A 6 -34.770 18.264 7.911 1.00 0.00 C ATOM 78 ND1 HIS A 6 -34.648 17.648 9.144 1.00 0.00 N ATOM 79 CD2 HIS A 6 -36.074 18.125 7.538 1.00 0.00 C ATOM 80 CE1 HIS A 6 -35.832 17.162 9.488 1.00 0.00 C ATOM 81 NE2 HIS A 6 -36.714 17.459 8.491 1.00 0.00 N ATOM 0 H HIS A 6 -31.268 19.666 6.857 1.00 0.00 H new ATOM 0 HA HIS A 6 -32.379 17.263 7.625 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -33.192 19.694 7.867 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -33.979 19.441 6.322 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -36.512 18.494 6.622 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -36.059 16.625 10.397 1.00 0.00 H new ATOM 0 HE2 HIS A 6 -37.703 17.210 8.480 1.00 0.00 H new ATOM 90 N LEU A 7 -32.902 17.864 4.428 1.00 0.00 N ATOM 91 CA LEU A 7 -33.220 17.228 3.161 1.00 0.00 C ATOM 92 C LEU A 7 -32.218 16.102 2.895 1.00 0.00 C ATOM 93 O LEU A 7 -32.590 14.931 2.858 1.00 0.00 O ATOM 94 CB LEU A 7 -33.288 18.268 2.041 1.00 0.00 C ATOM 95 CG LEU A 7 -34.592 18.309 1.242 1.00 0.00 C ATOM 96 CD1 LEU A 7 -34.823 16.990 0.502 1.00 0.00 C ATOM 97 CD2 LEU A 7 -35.774 18.677 2.141 1.00 0.00 C ATOM 0 H LEU A 7 -32.739 18.869 4.372 1.00 0.00 H new ATOM 0 HA LEU A 7 -34.209 16.772 3.201 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -33.121 19.253 2.476 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -32.467 18.082 1.349 1.00 0.00 H new ATOM 0 HG LEU A 7 -34.506 19.091 0.487 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -35.756 17.046 -0.058 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -33.997 16.809 -0.186 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -34.880 16.174 1.222 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -36.689 18.699 1.549 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -35.873 17.935 2.934 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -35.604 19.659 2.582 1.00 0.00 H new ATOM 109 N CYS A 8 -30.966 16.498 2.717 1.00 0.00 N ATOM 110 CA CYS A 8 -29.907 15.538 2.456 1.00 0.00 C ATOM 111 C CYS A 8 -30.066 14.370 3.432 1.00 0.00 C ATOM 112 O CYS A 8 -29.669 13.246 3.130 1.00 0.00 O ATOM 113 CB CYS A 8 -28.522 16.180 2.555 1.00 0.00 C ATOM 114 SG CYS A 8 -28.068 16.940 0.953 1.00 0.00 S ATOM 0 H CYS A 8 -30.661 17.471 2.748 1.00 0.00 H new ATOM 0 HA CYS A 8 -29.991 15.170 1.433 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -28.518 16.936 3.340 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -27.783 15.429 2.833 1.00 0.00 H new ATOM 0 HG CYS A 8 -26.891 17.484 1.049 1.00 0.00 H new ATOM 120 N ALA A 9 -30.647 14.677 4.582 1.00 0.00 N ATOM 121 CA ALA A 9 -30.863 13.667 5.604 1.00 0.00 C ATOM 122 C ALA A 9 -32.199 12.966 5.348 1.00 0.00 C ATOM 123 O ALA A 9 -33.065 12.933 6.221 1.00 0.00 O ATOM 124 CB ALA A 9 -30.804 14.320 6.987 1.00 0.00 C ATOM 0 H ALA A 9 -30.975 15.611 4.829 1.00 0.00 H new ATOM 0 HA ALA A 9 -30.080 12.909 5.566 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -30.966 13.563 7.754 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -29.826 14.779 7.131 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -31.578 15.084 7.062 1.00 0.00 H new ATOM 130 N ILE A 10 -32.324 12.422 4.146 1.00 0.00 N ATOM 131 CA ILE A 10 -33.539 11.723 3.764 1.00 0.00 C ATOM 132 C ILE A 10 -33.179 10.538 2.866 1.00 0.00 C ATOM 133 O ILE A 10 -33.611 9.413 3.114 1.00 0.00 O ATOM 134 CB ILE A 10 -34.538 12.693 3.131 1.00 0.00 C ATOM 135 CG1 ILE A 10 -34.995 13.747 4.142 1.00 0.00 C ATOM 136 CG2 ILE A 10 -35.719 11.939 2.515 1.00 0.00 C ATOM 137 CD1 ILE A 10 -35.897 13.126 5.211 1.00 0.00 C ATOM 0 H ILE A 10 -31.604 12.451 3.424 1.00 0.00 H new ATOM 0 HA ILE A 10 -34.038 11.317 4.644 1.00 0.00 H new ATOM 0 HB ILE A 10 -34.035 13.221 2.321 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -34.126 14.204 4.615 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -35.532 14.543 3.626 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -36.414 12.652 2.072 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -35.355 11.260 1.744 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -36.230 11.368 3.290 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -36.208 13.896 5.917 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -36.777 12.692 4.737 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -35.349 12.347 5.742 1.00 0.00 H new ATOM 149 N SER A 11 -32.391 10.830 1.842 1.00 0.00 N ATOM 150 CA SER A 11 -31.969 9.802 0.905 1.00 0.00 C ATOM 151 C SER A 11 -30.955 8.871 1.573 1.00 0.00 C ATOM 152 O SER A 11 -31.027 7.653 1.415 1.00 0.00 O ATOM 153 CB SER A 11 -31.368 10.422 -0.358 1.00 0.00 C ATOM 154 OG SER A 11 -31.630 9.633 -1.516 1.00 0.00 O ATOM 0 H SER A 11 -32.033 11.764 1.640 1.00 0.00 H new ATOM 0 HA SER A 11 -32.846 9.224 0.612 1.00 0.00 H new ATOM 0 HB2 SER A 11 -31.777 11.422 -0.501 1.00 0.00 H new ATOM 0 HB3 SER A 11 -30.291 10.533 -0.231 1.00 0.00 H new ATOM 0 HG SER A 11 -31.298 8.722 -1.373 1.00 0.00 H new ATOM 160 N LEU A 12 -30.034 9.479 2.306 1.00 0.00 N ATOM 161 CA LEU A 12 -29.007 8.719 2.998 1.00 0.00 C ATOM 162 C LEU A 12 -29.671 7.709 3.936 1.00 0.00 C ATOM 163 O LEU A 12 -29.493 6.502 3.780 1.00 0.00 O ATOM 164 CB LEU A 12 -28.027 9.661 3.702 1.00 0.00 C ATOM 165 CG LEU A 12 -27.095 9.013 4.728 1.00 0.00 C ATOM 166 CD1 LEU A 12 -25.922 8.314 4.037 1.00 0.00 C ATOM 167 CD2 LEU A 12 -26.623 10.036 5.763 1.00 0.00 C ATOM 0 H LEU A 12 -29.978 10.489 2.436 1.00 0.00 H new ATOM 0 HA LEU A 12 -28.410 8.149 2.286 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -27.416 10.151 2.944 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -28.600 10.441 4.203 1.00 0.00 H new ATOM 0 HG LEU A 12 -27.656 8.248 5.265 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -25.274 7.862 4.788 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -26.301 7.539 3.371 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -25.353 9.043 3.459 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -25.962 9.549 6.480 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -26.085 10.840 5.261 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -27.486 10.449 6.286 1.00 0.00 H new ATOM 179 N ASP A 13 -30.423 8.240 4.889 1.00 0.00 N ATOM 180 CA ASP A 13 -31.114 7.400 5.852 1.00 0.00 C ATOM 181 C ASP A 13 -31.832 6.269 5.113 1.00 0.00 C ATOM 182 O ASP A 13 -31.697 5.101 5.476 1.00 0.00 O ATOM 183 CB ASP A 13 -32.164 8.199 6.626 1.00 0.00 C ATOM 184 CG ASP A 13 -31.802 8.502 8.082 1.00 0.00 C ATOM 185 OD1 ASP A 13 -30.594 8.431 8.393 1.00 0.00 O ATOM 186 OD2 ASP A 13 -32.743 8.797 8.851 1.00 0.00 O ATOM 0 H ASP A 13 -30.569 9.242 5.015 1.00 0.00 H new ATOM 0 HA ASP A 13 -30.374 7.007 6.549 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -32.337 9.142 6.107 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -33.104 7.648 6.608 1.00 0.00 H new ATOM 191 N ARG A 14 -32.578 6.654 4.088 1.00 0.00 N ATOM 192 CA ARG A 14 -33.317 5.687 3.295 1.00 0.00 C ATOM 193 C ARG A 14 -32.433 4.481 2.970 1.00 0.00 C ATOM 194 O ARG A 14 -32.856 3.337 3.128 1.00 0.00 O ATOM 195 CB ARG A 14 -33.816 6.311 1.990 1.00 0.00 C ATOM 196 CG ARG A 14 -35.333 6.507 2.020 1.00 0.00 C ATOM 197 CD ARG A 14 -35.863 6.899 0.640 1.00 0.00 C ATOM 198 NE ARG A 14 -37.207 7.505 0.767 1.00 0.00 N ATOM 199 CZ ARG A 14 -38.337 6.801 0.921 1.00 0.00 C ATOM 200 NH1 ARG A 14 -38.291 5.463 0.968 1.00 0.00 N ATOM 201 NH2 ARG A 14 -39.512 7.436 1.028 1.00 0.00 N ATOM 0 H ARG A 14 -32.686 7.623 3.788 1.00 0.00 H new ATOM 0 HA ARG A 14 -34.177 5.364 3.882 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -33.325 7.271 1.831 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -33.545 5.671 1.150 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -35.815 5.587 2.351 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -35.589 7.280 2.745 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -35.180 7.604 0.166 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -35.911 6.020 -0.003 1.00 0.00 H new ATOM 0 HE ARG A 14 -37.278 8.522 0.735 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -37.396 4.980 0.887 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -39.151 4.927 1.085 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -39.546 8.455 0.992 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -40.372 6.901 1.145 1.00 0.00 H new ATOM 215 N TYR A 15 -31.223 4.778 2.522 1.00 0.00 N ATOM 216 CA TYR A 15 -30.276 3.733 2.173 1.00 0.00 C ATOM 217 C TYR A 15 -29.630 3.138 3.427 1.00 0.00 C ATOM 218 O TYR A 15 -29.316 1.950 3.463 1.00 0.00 O ATOM 219 CB TYR A 15 -29.194 4.408 1.328 1.00 0.00 C ATOM 220 CG TYR A 15 -29.727 5.094 0.069 1.00 0.00 C ATOM 221 CD1 TYR A 15 -30.507 4.389 -0.824 1.00 0.00 C ATOM 222 CD2 TYR A 15 -29.427 6.419 -0.174 1.00 0.00 C ATOM 223 CE1 TYR A 15 -31.009 5.035 -2.010 1.00 0.00 C ATOM 224 CE2 TYR A 15 -29.928 7.066 -1.360 1.00 0.00 C ATOM 225 CZ TYR A 15 -30.694 6.341 -2.219 1.00 0.00 C ATOM 226 OH TYR A 15 -31.168 6.952 -3.338 1.00 0.00 O ATOM 0 H TYR A 15 -30.876 5.728 2.392 1.00 0.00 H new ATOM 0 HA TYR A 15 -30.777 2.924 1.641 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -28.677 5.146 1.941 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -28.455 3.661 1.038 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -30.742 3.352 -0.634 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -28.816 6.971 0.525 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -31.621 4.494 -2.717 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -29.701 8.102 -1.562 1.00 0.00 H new ATOM 0 HH TYR A 15 -30.865 7.884 -3.355 1.00 0.00 H new ATOM 236 N TRP A 16 -29.450 3.993 4.423 1.00 0.00 N ATOM 237 CA TRP A 16 -28.847 3.567 5.674 1.00 0.00 C ATOM 238 C TRP A 16 -29.553 2.288 6.128 1.00 0.00 C ATOM 239 O TRP A 16 -28.913 1.370 6.640 1.00 0.00 O ATOM 240 CB TRP A 16 -28.905 4.684 6.718 1.00 0.00 C ATOM 241 CG TRP A 16 -28.332 4.292 8.082 1.00 0.00 C ATOM 242 CD1 TRP A 16 -28.935 4.351 9.278 1.00 0.00 C ATOM 243 CD2 TRP A 16 -27.011 3.773 8.343 1.00 0.00 C ATOM 244 NE1 TRP A 16 -28.102 3.911 10.286 1.00 0.00 N ATOM 245 CE2 TRP A 16 -26.895 3.548 9.700 1.00 0.00 C ATOM 246 CE3 TRP A 16 -25.949 3.503 7.462 1.00 0.00 C ATOM 247 CZ2 TRP A 16 -25.733 3.043 10.296 1.00 0.00 C ATOM 248 CZ3 TRP A 16 -24.795 2.999 8.074 1.00 0.00 C ATOM 249 CH2 TRP A 16 -24.662 2.767 9.438 1.00 0.00 C ATOM 0 H TRP A 16 -29.711 4.978 4.389 1.00 0.00 H new ATOM 0 HA TRP A 16 -27.788 3.350 5.537 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -28.359 5.548 6.341 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -29.942 4.994 6.847 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -29.946 4.699 9.433 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -28.330 3.861 11.279 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -26.018 3.671 6.397 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -25.667 2.875 11.361 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -23.949 2.775 7.442 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -23.737 2.376 9.834 1.00 0.00 H new ATOM 260 N SER A 17 -30.862 2.268 5.924 1.00 0.00 N ATOM 261 CA SER A 17 -31.661 1.116 6.305 1.00 0.00 C ATOM 262 C SER A 17 -31.840 0.183 5.106 1.00 0.00 C ATOM 263 O SER A 17 -32.901 -0.416 4.934 1.00 0.00 O ATOM 264 CB SER A 17 -33.024 1.548 6.850 1.00 0.00 C ATOM 265 OG SER A 17 -33.187 1.195 8.221 1.00 0.00 O ATOM 0 H SER A 17 -31.389 3.031 5.500 1.00 0.00 H new ATOM 0 HA SER A 17 -31.136 0.582 7.097 1.00 0.00 H new ATOM 0 HB2 SER A 17 -33.134 2.627 6.738 1.00 0.00 H new ATOM 0 HB3 SER A 17 -33.814 1.084 6.260 1.00 0.00 H new ATOM 0 HG SER A 17 -34.069 1.489 8.532 1.00 0.00 H new ATOM 271 N ILE A 18 -30.787 0.089 4.307 1.00 0.00 N ATOM 272 CA ILE A 18 -30.815 -0.761 3.129 1.00 0.00 C ATOM 273 C ILE A 18 -29.431 -1.379 2.918 1.00 0.00 C ATOM 274 O ILE A 18 -29.285 -2.600 2.923 1.00 0.00 O ATOM 275 CB ILE A 18 -31.332 0.018 1.918 1.00 0.00 C ATOM 276 CG1 ILE A 18 -32.769 0.492 2.144 1.00 0.00 C ATOM 277 CG2 ILE A 18 -31.194 -0.806 0.636 1.00 0.00 C ATOM 278 CD1 ILE A 18 -33.291 1.259 0.927 1.00 0.00 C ATOM 0 H ILE A 18 -29.909 0.588 4.452 1.00 0.00 H new ATOM 0 HA ILE A 18 -31.514 -1.585 3.271 1.00 0.00 H new ATOM 0 HB ILE A 18 -30.715 0.908 1.796 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -33.412 -0.366 2.341 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -32.811 1.131 3.026 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -31.569 -0.229 -0.209 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -30.145 -1.051 0.472 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -31.770 -1.726 0.731 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -34.314 1.585 1.114 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -32.660 2.130 0.748 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -33.271 0.610 0.052 1.00 0.00 H new ATOM 290 N THR A 19 -28.450 -0.506 2.739 1.00 0.00 N ATOM 291 CA THR A 19 -27.083 -0.950 2.527 1.00 0.00 C ATOM 292 C THR A 19 -26.723 -2.059 3.518 1.00 0.00 C ATOM 293 O THR A 19 -26.355 -3.161 3.115 1.00 0.00 O ATOM 294 CB THR A 19 -26.169 0.272 2.623 1.00 0.00 C ATOM 295 OG1 THR A 19 -26.318 0.918 1.362 1.00 0.00 O ATOM 296 CG2 THR A 19 -24.687 -0.108 2.674 1.00 0.00 C ATOM 0 H THR A 19 -28.575 0.506 2.736 1.00 0.00 H new ATOM 0 HA THR A 19 -26.958 -1.389 1.537 1.00 0.00 H new ATOM 0 HB THR A 19 -26.427 0.849 3.511 1.00 0.00 H new ATOM 0 HG1 THR A 19 -25.760 1.723 1.339 1.00 0.00 H new ATOM 0 HG21 THR A 19 -24.082 0.796 2.742 1.00 0.00 H new ATOM 0 HG22 THR A 19 -24.502 -0.735 3.546 1.00 0.00 H new ATOM 0 HG23 THR A 19 -24.421 -0.656 1.770 1.00 0.00 H new ATOM 304 N GLN A 20 -26.841 -1.728 4.795 1.00 0.00 N ATOM 305 CA GLN A 20 -26.532 -2.681 5.847 1.00 0.00 C ATOM 306 C GLN A 20 -27.061 -4.069 5.478 1.00 0.00 C ATOM 307 O GLN A 20 -26.288 -5.015 5.341 1.00 0.00 O ATOM 308 CB GLN A 20 -27.098 -2.218 7.191 1.00 0.00 C ATOM 309 CG GLN A 20 -26.402 -0.942 7.669 1.00 0.00 C ATOM 310 CD GLN A 20 -25.183 -1.273 8.532 1.00 0.00 C ATOM 311 OE1 GLN A 20 -25.028 -2.373 9.038 1.00 0.00 O ATOM 312 NE2 GLN A 20 -24.328 -0.264 8.671 1.00 0.00 N ATOM 0 H GLN A 20 -27.147 -0.813 5.125 1.00 0.00 H new ATOM 0 HA GLN A 20 -25.448 -2.741 5.948 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -28.169 -2.039 7.096 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -26.971 -3.006 7.934 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -26.093 -0.348 6.809 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -27.103 -0.334 8.241 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -24.518 0.631 8.221 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -23.482 -0.385 9.228 1.00 0.00 H new ATOM 321 N ALA A 21 -28.375 -4.145 5.328 1.00 0.00 N ATOM 322 CA ALA A 21 -29.017 -5.400 4.977 1.00 0.00 C ATOM 323 C ALA A 21 -28.171 -6.125 3.929 1.00 0.00 C ATOM 324 O ALA A 21 -28.056 -7.350 3.956 1.00 0.00 O ATOM 325 CB ALA A 21 -30.441 -5.128 4.490 1.00 0.00 C ATOM 0 H ALA A 21 -29.013 -3.357 5.443 1.00 0.00 H new ATOM 0 HA ALA A 21 -29.090 -6.050 5.849 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -30.922 -6.070 4.227 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -31.009 -4.639 5.282 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -30.408 -4.480 3.614 1.00 0.00 H new ATOM 331 N ILE A 22 -27.599 -5.338 3.029 1.00 0.00 N ATOM 332 CA ILE A 22 -26.767 -5.890 1.973 1.00 0.00 C ATOM 333 C ILE A 22 -25.361 -6.147 2.520 1.00 0.00 C ATOM 334 O ILE A 22 -24.861 -7.269 2.453 1.00 0.00 O ATOM 335 CB ILE A 22 -26.791 -4.981 0.742 1.00 0.00 C ATOM 336 CG1 ILE A 22 -28.172 -4.986 0.084 1.00 0.00 C ATOM 337 CG2 ILE A 22 -25.685 -5.364 -0.243 1.00 0.00 C ATOM 338 CD1 ILE A 22 -28.593 -3.572 -0.318 1.00 0.00 C ATOM 0 H ILE A 22 -27.695 -4.323 3.009 1.00 0.00 H new ATOM 0 HA ILE A 22 -27.161 -6.850 1.640 1.00 0.00 H new ATOM 0 HB ILE A 22 -26.593 -3.960 1.067 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -28.157 -5.629 -0.796 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -28.905 -5.406 0.773 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -25.724 -4.703 -1.109 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -24.715 -5.267 0.244 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -25.827 -6.395 -0.567 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -29.578 -3.604 -0.783 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -28.631 -2.938 0.568 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -27.871 -3.165 -1.025 1.00 0.00 H new ATOM 350 N GLU A 23 -24.764 -5.090 3.049 1.00 0.00 N ATOM 351 CA GLU A 23 -23.426 -5.187 3.607 1.00 0.00 C ATOM 352 C GLU A 23 -23.305 -6.437 4.482 1.00 0.00 C ATOM 353 O GLU A 23 -22.214 -6.979 4.648 1.00 0.00 O ATOM 354 CB GLU A 23 -23.068 -3.928 4.399 1.00 0.00 C ATOM 355 CG GLU A 23 -21.565 -3.649 4.337 1.00 0.00 C ATOM 356 CD GLU A 23 -20.878 -4.061 5.641 1.00 0.00 C ATOM 357 OE1 GLU A 23 -20.479 -5.243 5.723 1.00 0.00 O ATOM 358 OE2 GLU A 23 -20.767 -3.185 6.525 1.00 0.00 O ATOM 0 H GLU A 23 -25.182 -4.161 3.103 1.00 0.00 H new ATOM 0 HA GLU A 23 -22.717 -5.272 2.784 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -23.616 -3.075 4.000 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -23.377 -4.048 5.438 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -21.124 -4.193 3.502 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -21.395 -2.588 4.151 1.00 0.00 H new ATOM 365 N TYR A 24 -24.442 -6.857 5.017 1.00 0.00 N ATOM 366 CA TYR A 24 -24.477 -8.033 5.871 1.00 0.00 C ATOM 367 C TYR A 24 -24.162 -9.299 5.072 1.00 0.00 C ATOM 368 O TYR A 24 -23.405 -10.154 5.531 1.00 0.00 O ATOM 369 CB TYR A 24 -25.908 -8.124 6.404 1.00 0.00 C ATOM 370 CG TYR A 24 -26.107 -7.461 7.769 1.00 0.00 C ATOM 371 CD1 TYR A 24 -25.478 -7.975 8.884 1.00 0.00 C ATOM 372 CD2 TYR A 24 -26.915 -6.348 7.884 1.00 0.00 C ATOM 373 CE1 TYR A 24 -25.665 -7.351 10.168 1.00 0.00 C ATOM 374 CE2 TYR A 24 -27.102 -5.724 9.168 1.00 0.00 C ATOM 375 CZ TYR A 24 -26.468 -6.256 10.247 1.00 0.00 C ATOM 376 OH TYR A 24 -26.645 -5.667 11.460 1.00 0.00 O ATOM 0 H TYR A 24 -25.345 -6.405 4.876 1.00 0.00 H new ATOM 0 HA TYR A 24 -23.738 -7.951 6.668 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -26.583 -7.660 5.685 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -26.192 -9.174 6.477 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -24.845 -8.846 8.794 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -27.407 -5.945 7.011 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -25.179 -7.744 11.049 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -27.732 -4.853 9.272 1.00 0.00 H new ATOM 0 HH TYR A 24 -27.242 -4.896 11.365 1.00 0.00 H new ATOM 386 N ASN A 25 -24.758 -9.380 3.892 1.00 0.00 N ATOM 387 CA ASN A 25 -24.550 -10.528 3.026 1.00 0.00 C ATOM 388 C ASN A 25 -24.280 -10.043 1.600 1.00 0.00 C ATOM 389 O ASN A 25 -25.141 -10.154 0.729 1.00 0.00 O ATOM 390 CB ASN A 25 -25.789 -11.425 2.993 1.00 0.00 C ATOM 391 CG ASN A 25 -25.764 -12.437 4.140 1.00 0.00 C ATOM 392 OD1 ASN A 25 -26.591 -12.418 5.037 1.00 0.00 O ATOM 393 ND2 ASN A 25 -24.771 -13.318 4.063 1.00 0.00 N ATOM 0 H ASN A 25 -25.385 -8.669 3.515 1.00 0.00 H new ATOM 0 HA ASN A 25 -23.704 -11.095 3.415 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -26.688 -10.812 3.063 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -25.836 -11.951 2.040 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -24.667 -14.034 4.782 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -24.113 -13.278 3.285 1.00 0.00 H new ATOM 400 N LEU A 26 -23.080 -9.516 1.406 1.00 0.00 N ATOM 401 CA LEU A 26 -22.685 -9.013 0.101 1.00 0.00 C ATOM 402 C LEU A 26 -21.584 -9.907 -0.473 1.00 0.00 C ATOM 403 O LEU A 26 -21.807 -10.624 -1.448 1.00 0.00 O ATOM 404 CB LEU A 26 -22.294 -7.537 0.191 1.00 0.00 C ATOM 405 CG LEU A 26 -22.606 -6.684 -1.041 1.00 0.00 C ATOM 406 CD1 LEU A 26 -22.571 -5.193 -0.699 1.00 0.00 C ATOM 407 CD2 LEU A 26 -21.667 -7.029 -2.199 1.00 0.00 C ATOM 0 H LEU A 26 -22.368 -9.426 2.131 1.00 0.00 H new ATOM 0 HA LEU A 26 -23.524 -9.054 -0.593 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -22.802 -7.099 1.050 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -21.224 -7.477 0.389 1.00 0.00 H new ATOM 0 HG LEU A 26 -23.620 -6.915 -1.369 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -22.796 -4.610 -1.592 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -23.312 -4.979 0.071 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -21.580 -4.927 -0.332 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -21.910 -6.409 -3.062 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -20.636 -6.844 -1.898 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -21.785 -8.080 -2.463 1.00 0.00 H new ATOM 419 N LYS A 27 -20.420 -9.836 0.155 1.00 0.00 N ATOM 420 CA LYS A 27 -19.284 -10.629 -0.281 1.00 0.00 C ATOM 421 C LYS A 27 -18.822 -11.526 0.869 1.00 0.00 C ATOM 422 O LYS A 27 -17.675 -11.442 1.304 1.00 0.00 O ATOM 423 CB LYS A 27 -18.182 -9.726 -0.838 1.00 0.00 C ATOM 424 CG LYS A 27 -17.567 -8.866 0.269 1.00 0.00 C ATOM 425 CD LYS A 27 -16.078 -9.172 0.439 1.00 0.00 C ATOM 426 CE LYS A 27 -15.494 -8.411 1.630 1.00 0.00 C ATOM 427 NZ LYS A 27 -14.869 -7.147 1.181 1.00 0.00 N ATOM 0 H LYS A 27 -20.239 -9.241 0.963 1.00 0.00 H new ATOM 0 HA LYS A 27 -19.571 -11.286 -1.102 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -17.407 -10.336 -1.303 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -18.592 -9.084 -1.617 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -17.700 -7.811 0.031 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -18.089 -9.049 1.208 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -15.938 -10.243 0.583 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -15.541 -8.900 -0.470 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -16.280 -8.198 2.354 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -14.754 -9.030 2.137 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -14.477 -6.643 2.002 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -14.105 -7.358 0.507 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -15.585 -6.551 0.718 1.00 0.00 H new