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 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) USER MOD Single : A 8 CYS SG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : 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= -1.96 K(o=-2,f=-6.2!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -28.482 25.792 2.102 1.00 0.00 N ATOM 2 CA THR A 1 -27.530 25.410 3.132 1.00 0.00 C ATOM 3 C THR A 1 -28.219 24.571 4.210 1.00 0.00 C ATOM 4 O THR A 1 -27.807 23.444 4.482 1.00 0.00 O ATOM 5 CB THR A 1 -26.884 26.686 3.675 1.00 0.00 C ATOM 6 OG1 THR A 1 -25.928 27.042 2.680 1.00 0.00 O ATOM 7 CG2 THR A 1 -26.041 26.429 4.926 1.00 0.00 C ATOM 0 H1 THR A 1 -28.000 26.361 1.377 1.00 0.00 H new ATOM 0 H2 THR A 1 -28.880 24.937 1.663 1.00 0.00 H new ATOM 0 H3 THR A 1 -29.248 26.351 2.528 1.00 0.00 H new ATOM 0 HA THR A 1 -26.741 24.776 2.727 1.00 0.00 H new ATOM 0 HB THR A 1 -27.660 27.416 3.904 1.00 0.00 H new ATOM 0 HG1 THR A 1 -25.463 27.861 2.951 1.00 0.00 H new ATOM 0 HG21 THR A 1 -25.605 27.367 5.270 1.00 0.00 H new ATOM 0 HG22 THR A 1 -26.672 26.012 5.711 1.00 0.00 H new ATOM 0 HG23 THR A 1 -25.244 25.724 4.689 1.00 0.00 H new ATOM 15 N SER A 2 -29.255 25.153 4.795 1.00 0.00 N ATOM 16 CA SER A 2 -30.005 24.473 5.837 1.00 0.00 C ATOM 17 C SER A 2 -31.214 23.757 5.231 1.00 0.00 C ATOM 18 O SER A 2 -32.108 23.320 5.953 1.00 0.00 O ATOM 19 CB SER A 2 -30.458 25.455 6.920 1.00 0.00 C ATOM 20 OG SER A 2 -29.974 25.088 8.209 1.00 0.00 O ATOM 0 H SER A 2 -29.593 26.088 4.567 1.00 0.00 H new ATOM 0 HA SER A 2 -29.351 23.736 6.303 1.00 0.00 H new ATOM 0 HB2 SER A 2 -30.106 26.456 6.672 1.00 0.00 H new ATOM 0 HB3 SER A 2 -31.547 25.496 6.940 1.00 0.00 H new ATOM 0 HG SER A 2 -30.283 25.740 8.872 1.00 0.00 H new ATOM 26 N SER A 3 -31.202 23.660 3.909 1.00 0.00 N ATOM 27 CA SER A 3 -32.286 23.005 3.197 1.00 0.00 C ATOM 28 C SER A 3 -31.837 21.623 2.717 1.00 0.00 C ATOM 29 O SER A 3 -32.656 20.717 2.570 1.00 0.00 O ATOM 30 CB SER A 3 -32.758 23.851 2.013 1.00 0.00 C ATOM 31 OG SER A 3 -34.113 24.264 2.159 1.00 0.00 O ATOM 0 H SER A 3 -30.459 24.024 3.313 1.00 0.00 H new ATOM 0 HA SER A 3 -33.125 22.889 3.883 1.00 0.00 H new ATOM 0 HB2 SER A 3 -32.120 24.729 1.918 1.00 0.00 H new ATOM 0 HB3 SER A 3 -32.651 23.278 1.092 1.00 0.00 H new ATOM 0 HG SER A 3 -34.376 24.803 1.384 1.00 0.00 H new ATOM 37 N ILE A 4 -30.538 21.505 2.487 1.00 0.00 N ATOM 38 CA ILE A 4 -29.970 20.249 2.026 1.00 0.00 C ATOM 39 C ILE A 4 -29.909 19.264 3.195 1.00 0.00 C ATOM 40 O ILE A 4 -30.525 18.200 3.148 1.00 0.00 O ATOM 41 CB ILE A 4 -28.618 20.487 1.351 1.00 0.00 C ATOM 42 CG1 ILE A 4 -28.782 21.314 0.074 1.00 0.00 C ATOM 43 CG2 ILE A 4 -27.896 19.165 1.089 1.00 0.00 C ATOM 44 CD1 ILE A 4 -27.494 22.071 -0.258 1.00 0.00 C ATOM 0 H ILE A 4 -29.862 22.259 2.611 1.00 0.00 H new ATOM 0 HA ILE A 4 -30.606 19.801 1.262 1.00 0.00 H new ATOM 0 HB ILE A 4 -27.993 21.065 2.031 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -29.048 20.659 -0.756 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -29.602 22.021 0.197 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -26.938 19.363 0.609 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -27.728 18.648 2.034 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -28.506 18.540 0.437 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -27.637 22.651 -1.170 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -27.245 22.743 0.564 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -26.681 21.360 -0.405 1.00 0.00 H new ATOM 56 N VAL A 5 -29.159 19.652 4.216 1.00 0.00 N ATOM 57 CA VAL A 5 -29.009 18.816 5.395 1.00 0.00 C ATOM 58 C VAL A 5 -30.362 18.200 5.754 1.00 0.00 C ATOM 59 O VAL A 5 -30.505 16.978 5.778 1.00 0.00 O ATOM 60 CB VAL A 5 -28.400 19.630 6.539 1.00 0.00 C ATOM 61 CG1 VAL A 5 -28.426 18.838 7.849 1.00 0.00 C ATOM 62 CG2 VAL A 5 -26.978 20.078 6.197 1.00 0.00 C ATOM 0 H VAL A 5 -28.649 20.534 4.251 1.00 0.00 H new ATOM 0 HA VAL A 5 -28.321 17.994 5.196 1.00 0.00 H new ATOM 0 HB VAL A 5 -29.008 20.524 6.675 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -27.988 19.439 8.646 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -29.457 18.592 8.105 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -27.852 17.919 7.730 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -26.569 20.654 7.027 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -26.353 19.202 6.020 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -26.997 20.697 5.300 1.00 0.00 H new ATOM 72 N HIS A 6 -31.321 19.073 6.023 1.00 0.00 N ATOM 73 CA HIS A 6 -32.659 18.630 6.380 1.00 0.00 C ATOM 74 C HIS A 6 -33.070 17.465 5.478 1.00 0.00 C ATOM 75 O HIS A 6 -33.367 16.374 5.963 1.00 0.00 O ATOM 76 CB HIS A 6 -33.648 19.795 6.332 1.00 0.00 C ATOM 77 CG HIS A 6 -34.836 19.631 7.250 1.00 0.00 C ATOM 78 ND1 HIS A 6 -35.205 20.590 8.177 1.00 0.00 N ATOM 79 CD2 HIS A 6 -35.733 18.611 7.373 1.00 0.00 C ATOM 80 CE1 HIS A 6 -36.276 20.156 8.824 1.00 0.00 C ATOM 81 NE2 HIS A 6 -36.602 18.929 8.325 1.00 0.00 N ATOM 0 H HIS A 6 -31.199 20.085 6.001 1.00 0.00 H new ATOM 0 HA HIS A 6 -32.665 18.268 7.408 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -33.124 20.714 6.594 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -34.006 19.912 5.309 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -35.736 17.699 6.794 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -36.799 20.681 9.609 1.00 0.00 H new ATOM 0 HE2 HIS A 6 -37.384 18.351 8.633 1.00 0.00 H new ATOM 90 N LEU A 7 -33.076 17.736 4.181 1.00 0.00 N ATOM 91 CA LEU A 7 -33.446 16.724 3.206 1.00 0.00 C ATOM 92 C LEU A 7 -32.511 15.521 3.346 1.00 0.00 C ATOM 93 O LEU A 7 -32.958 14.375 3.306 1.00 0.00 O ATOM 94 CB LEU A 7 -33.473 17.321 1.798 1.00 0.00 C ATOM 95 CG LEU A 7 -34.740 17.056 0.981 1.00 0.00 C ATOM 96 CD1 LEU A 7 -35.015 18.205 0.008 1.00 0.00 C ATOM 97 CD2 LEU A 7 -34.660 15.706 0.266 1.00 0.00 C ATOM 0 H LEU A 7 -32.830 18.642 3.783 1.00 0.00 H new ATOM 0 HA LEU A 7 -34.458 16.365 3.395 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -33.336 18.399 1.879 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -32.619 16.932 1.243 1.00 0.00 H new ATOM 0 HG LEU A 7 -35.585 17.006 1.668 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -35.920 17.992 -0.560 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -35.147 19.131 0.567 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -34.174 18.311 -0.677 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -35.573 15.543 -0.307 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -33.803 15.701 -0.408 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -34.547 14.910 1.002 1.00 0.00 H new ATOM 109 N CYS A 8 -31.231 15.822 3.507 1.00 0.00 N ATOM 110 CA CYS A 8 -30.230 14.779 3.653 1.00 0.00 C ATOM 111 C CYS A 8 -30.672 13.843 4.779 1.00 0.00 C ATOM 112 O CYS A 8 -30.328 12.662 4.781 1.00 0.00 O ATOM 113 CB CYS A 8 -28.839 15.363 3.909 1.00 0.00 C ATOM 114 SG CYS A 8 -27.564 14.075 3.657 1.00 0.00 S ATOM 0 H CYS A 8 -30.864 16.773 3.540 1.00 0.00 H new ATOM 0 HA CYS A 8 -30.150 14.215 2.724 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -28.658 16.202 3.237 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -28.780 15.751 4.926 1.00 0.00 H new ATOM 0 HG CYS A 8 -26.387 14.581 3.875 1.00 0.00 H new ATOM 120 N ALA A 9 -31.429 14.405 5.710 1.00 0.00 N ATOM 121 CA ALA A 9 -31.922 13.635 6.840 1.00 0.00 C ATOM 122 C ALA A 9 -32.659 12.397 6.325 1.00 0.00 C ATOM 123 O ALA A 9 -32.556 11.320 6.911 1.00 0.00 O ATOM 124 CB ALA A 9 -32.811 14.522 7.713 1.00 0.00 C ATOM 0 H ALA A 9 -31.713 15.385 5.705 1.00 0.00 H new ATOM 0 HA ALA A 9 -31.095 13.291 7.461 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -33.181 13.945 8.560 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -32.232 15.371 8.077 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -33.654 14.883 7.125 1.00 0.00 H new ATOM 130 N ILE A 10 -33.386 12.592 5.234 1.00 0.00 N ATOM 131 CA ILE A 10 -34.140 11.504 4.633 1.00 0.00 C ATOM 132 C ILE A 10 -33.206 10.663 3.760 1.00 0.00 C ATOM 133 O ILE A 10 -33.100 9.452 3.947 1.00 0.00 O ATOM 134 CB ILE A 10 -35.359 12.047 3.885 1.00 0.00 C ATOM 135 CG1 ILE A 10 -36.416 12.566 4.862 1.00 0.00 C ATOM 136 CG2 ILE A 10 -35.928 10.996 2.929 1.00 0.00 C ATOM 137 CD1 ILE A 10 -36.412 14.095 4.912 1.00 0.00 C ATOM 0 H ILE A 10 -33.469 13.487 4.751 1.00 0.00 H new ATOM 0 HA ILE A 10 -34.536 10.843 5.404 1.00 0.00 H new ATOM 0 HB ILE A 10 -35.038 12.894 3.279 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -37.401 12.211 4.560 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -36.224 12.165 5.857 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -36.794 11.407 2.410 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -35.167 10.717 2.201 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -36.229 10.115 3.495 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -37.172 14.438 5.614 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -35.433 14.446 5.238 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -36.628 14.492 3.920 1.00 0.00 H new ATOM 149 N SER A 11 -32.553 11.339 2.826 1.00 0.00 N ATOM 150 CA SER A 11 -31.632 10.669 1.924 1.00 0.00 C ATOM 151 C SER A 11 -30.741 9.703 2.708 1.00 0.00 C ATOM 152 O SER A 11 -30.499 8.581 2.268 1.00 0.00 O ATOM 153 CB SER A 11 -30.775 11.681 1.161 1.00 0.00 C ATOM 154 OG SER A 11 -31.537 12.412 0.204 1.00 0.00 O ATOM 0 H SER A 11 -32.644 12.344 2.675 1.00 0.00 H new ATOM 0 HA SER A 11 -32.215 10.105 1.196 1.00 0.00 H new ATOM 0 HB2 SER A 11 -30.318 12.375 1.867 1.00 0.00 H new ATOM 0 HB3 SER A 11 -29.962 11.160 0.655 1.00 0.00 H new ATOM 0 HG SER A 11 -30.955 13.049 -0.261 1.00 0.00 H new ATOM 160 N LEU A 12 -30.278 10.175 3.856 1.00 0.00 N ATOM 161 CA LEU A 12 -29.419 9.367 4.705 1.00 0.00 C ATOM 162 C LEU A 12 -30.135 8.060 5.051 1.00 0.00 C ATOM 163 O LEU A 12 -29.648 6.978 4.727 1.00 0.00 O ATOM 164 CB LEU A 12 -28.973 10.167 5.931 1.00 0.00 C ATOM 165 CG LEU A 12 -28.476 9.346 7.123 1.00 0.00 C ATOM 166 CD1 LEU A 12 -27.235 8.533 6.749 1.00 0.00 C ATOM 167 CD2 LEU A 12 -28.231 10.239 8.340 1.00 0.00 C ATOM 0 H LEU A 12 -30.481 11.107 4.218 1.00 0.00 H new ATOM 0 HA LEU A 12 -28.504 9.099 4.177 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -28.177 10.847 5.627 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -29.809 10.783 6.262 1.00 0.00 H new ATOM 0 HG LEU A 12 -29.256 8.636 7.397 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -26.902 7.959 7.614 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -27.478 7.852 5.933 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -26.439 9.208 6.434 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -27.879 9.630 9.173 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -27.479 10.989 8.095 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -29.160 10.735 8.621 1.00 0.00 H new ATOM 179 N ASP A 13 -31.279 8.203 5.703 1.00 0.00 N ATOM 180 CA ASP A 13 -32.067 7.047 6.095 1.00 0.00 C ATOM 181 C ASP A 13 -32.179 6.085 4.911 1.00 0.00 C ATOM 182 O ASP A 13 -31.885 4.898 5.041 1.00 0.00 O ATOM 183 CB ASP A 13 -33.482 7.459 6.505 1.00 0.00 C ATOM 184 CG ASP A 13 -33.973 6.861 7.825 1.00 0.00 C ATOM 185 OD1 ASP A 13 -33.295 5.931 8.313 1.00 0.00 O ATOM 186 OD2 ASP A 13 -35.014 7.347 8.316 1.00 0.00 O ATOM 0 H ASP A 13 -31.679 9.102 5.970 1.00 0.00 H new ATOM 0 HA ASP A 13 -31.570 6.572 6.941 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -33.521 8.546 6.579 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -34.172 7.169 5.713 1.00 0.00 H new ATOM 191 N ARG A 14 -32.604 6.634 3.782 1.00 0.00 N ATOM 192 CA ARG A 14 -32.758 5.840 2.575 1.00 0.00 C ATOM 193 C ARG A 14 -31.587 4.866 2.428 1.00 0.00 C ATOM 194 O ARG A 14 -31.786 3.692 2.121 1.00 0.00 O ATOM 195 CB ARG A 14 -32.830 6.731 1.334 1.00 0.00 C ATOM 196 CG ARG A 14 -34.257 6.793 0.785 1.00 0.00 C ATOM 197 CD ARG A 14 -34.554 8.167 0.182 1.00 0.00 C ATOM 198 NE ARG A 14 -36.012 8.416 0.183 1.00 0.00 N ATOM 199 CZ ARG A 14 -36.870 7.860 -0.683 1.00 0.00 C ATOM 200 NH1 ARG A 14 -36.420 7.019 -1.625 1.00 0.00 N ATOM 201 NH2 ARG A 14 -38.178 8.143 -0.607 1.00 0.00 N ATOM 0 H ARG A 14 -32.846 7.619 3.678 1.00 0.00 H new ATOM 0 HA ARG A 14 -33.691 5.283 2.662 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -32.488 7.736 1.583 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -32.158 6.347 0.567 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -34.392 6.022 0.026 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -34.967 6.582 1.584 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -34.044 8.942 0.754 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -34.169 8.217 -0.836 1.00 0.00 H new ATOM 0 HE ARG A 14 -36.388 9.051 0.887 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -35.425 6.803 -1.682 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -37.073 6.595 -2.284 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -38.521 8.782 0.110 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -38.831 7.719 -1.267 1.00 0.00 H new ATOM 215 N TYR A 15 -30.391 5.390 2.653 1.00 0.00 N ATOM 216 CA TYR A 15 -29.188 4.582 2.550 1.00 0.00 C ATOM 217 C TYR A 15 -28.970 3.757 3.820 1.00 0.00 C ATOM 218 O TYR A 15 -28.426 2.656 3.764 1.00 0.00 O ATOM 219 CB TYR A 15 -28.029 5.568 2.391 1.00 0.00 C ATOM 220 CG TYR A 15 -28.118 6.434 1.132 1.00 0.00 C ATOM 221 CD1 TYR A 15 -28.120 5.842 -0.114 1.00 0.00 C ATOM 222 CD2 TYR A 15 -28.195 7.808 1.244 1.00 0.00 C ATOM 223 CE1 TYR A 15 -28.203 6.657 -1.298 1.00 0.00 C ATOM 224 CE2 TYR A 15 -28.278 8.623 0.060 1.00 0.00 C ATOM 225 CZ TYR A 15 -28.278 8.007 -1.153 1.00 0.00 C ATOM 226 OH TYR A 15 -28.357 8.777 -2.271 1.00 0.00 O ATOM 0 H TYR A 15 -30.229 6.365 2.906 1.00 0.00 H new ATOM 0 HA TYR A 15 -29.264 3.888 1.713 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -27.996 6.218 3.265 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -27.092 5.012 2.372 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -28.059 4.767 -0.201 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -28.193 8.271 2.220 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -28.206 6.206 -2.279 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -28.339 9.699 0.133 1.00 0.00 H new ATOM 0 HH TYR A 15 -28.406 9.722 -2.015 1.00 0.00 H new ATOM 236 N TRP A 16 -29.405 4.323 4.936 1.00 0.00 N ATOM 237 CA TRP A 16 -29.264 3.655 6.218 1.00 0.00 C ATOM 238 C TRP A 16 -29.817 2.235 6.075 1.00 0.00 C ATOM 239 O TRP A 16 -29.115 1.262 6.342 1.00 0.00 O ATOM 240 CB TRP A 16 -29.948 4.452 7.331 1.00 0.00 C ATOM 241 CG TRP A 16 -29.900 3.775 8.702 1.00 0.00 C ATOM 242 CD1 TRP A 16 -30.928 3.463 9.504 1.00 0.00 C ATOM 243 CD2 TRP A 16 -28.718 3.336 9.404 1.00 0.00 C ATOM 244 NE1 TRP A 16 -30.496 2.857 10.666 1.00 0.00 N ATOM 245 CE2 TRP A 16 -29.110 2.777 10.603 1.00 0.00 C ATOM 246 CE3 TRP A 16 -27.363 3.408 9.037 1.00 0.00 C ATOM 247 CZ2 TRP A 16 -28.207 2.248 11.533 1.00 0.00 C ATOM 248 CZ3 TRP A 16 -26.473 2.875 9.977 1.00 0.00 C ATOM 249 CH2 TRP A 16 -26.851 2.309 11.189 1.00 0.00 C ATOM 0 H TRP A 16 -29.855 5.237 4.979 1.00 0.00 H new ATOM 0 HA TRP A 16 -28.215 3.594 6.506 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -29.476 5.432 7.405 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -30.989 4.619 7.056 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -31.964 3.661 9.270 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -31.086 2.528 11.431 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -27.034 3.840 8.103 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -28.538 1.816 12.466 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -25.419 2.906 9.744 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -26.102 1.918 11.862 1.00 0.00 H new ATOM 260 N SER A 17 -31.071 2.163 5.653 1.00 0.00 N ATOM 261 CA SER A 17 -31.726 0.878 5.471 1.00 0.00 C ATOM 262 C SER A 17 -31.374 0.301 4.098 1.00 0.00 C ATOM 263 O SER A 17 -32.261 -0.047 3.321 1.00 0.00 O ATOM 264 CB SER A 17 -33.243 1.008 5.618 1.00 0.00 C ATOM 265 OG SER A 17 -33.792 -0.031 6.424 1.00 0.00 O ATOM 0 H SER A 17 -31.651 2.973 5.432 1.00 0.00 H new ATOM 0 HA SER A 17 -31.369 0.199 6.246 1.00 0.00 H new ATOM 0 HB2 SER A 17 -33.483 1.975 6.060 1.00 0.00 H new ATOM 0 HB3 SER A 17 -33.706 0.985 4.632 1.00 0.00 H new ATOM 0 HG SER A 17 -34.762 0.088 6.495 1.00 0.00 H new ATOM 271 N ILE A 18 -30.076 0.218 3.843 1.00 0.00 N ATOM 272 CA ILE A 18 -29.595 -0.311 2.578 1.00 0.00 C ATOM 273 C ILE A 18 -28.214 -0.937 2.783 1.00 0.00 C ATOM 274 O ILE A 18 -28.012 -2.114 2.489 1.00 0.00 O ATOM 275 CB ILE A 18 -29.625 0.772 1.498 1.00 0.00 C ATOM 276 CG1 ILE A 18 -31.053 1.015 1.003 1.00 0.00 C ATOM 277 CG2 ILE A 18 -28.672 0.430 0.351 1.00 0.00 C ATOM 278 CD1 ILE A 18 -31.057 1.896 -0.247 1.00 0.00 C ATOM 0 H ILE A 18 -29.343 0.508 4.491 1.00 0.00 H new ATOM 0 HA ILE A 18 -30.254 -1.103 2.221 1.00 0.00 H new ATOM 0 HB ILE A 18 -29.275 1.704 1.941 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -31.532 0.061 0.782 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -31.638 1.491 1.790 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -28.713 1.216 -0.403 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -27.655 0.348 0.735 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -28.968 -0.518 -0.097 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -32.084 2.053 -0.578 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -30.599 2.858 -0.016 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -30.491 1.406 -1.039 1.00 0.00 H new ATOM 290 N THR A 19 -27.299 -0.121 3.286 1.00 0.00 N ATOM 291 CA THR A 19 -25.943 -0.580 3.535 1.00 0.00 C ATOM 292 C THR A 19 -25.930 -1.624 4.654 1.00 0.00 C ATOM 293 O THR A 19 -25.157 -2.580 4.607 1.00 0.00 O ATOM 294 CB THR A 19 -25.078 0.645 3.836 1.00 0.00 C ATOM 295 OG1 THR A 19 -24.809 1.204 2.553 1.00 0.00 O ATOM 296 CG2 THR A 19 -23.696 0.267 4.375 1.00 0.00 C ATOM 0 H THR A 19 -27.470 0.855 3.528 1.00 0.00 H new ATOM 0 HA THR A 19 -25.528 -1.082 2.661 1.00 0.00 H new ATOM 0 HB THR A 19 -25.588 1.281 4.559 1.00 0.00 H new ATOM 0 HG1 THR A 19 -24.254 2.005 2.655 1.00 0.00 H new ATOM 0 HG21 THR A 19 -23.122 1.173 4.572 1.00 0.00 H new ATOM 0 HG22 THR A 19 -23.808 -0.300 5.299 1.00 0.00 H new ATOM 0 HG23 THR A 19 -23.172 -0.341 3.638 1.00 0.00 H new ATOM 304 N GLN A 20 -26.795 -1.406 5.633 1.00 0.00 N ATOM 305 CA GLN A 20 -26.892 -2.315 6.762 1.00 0.00 C ATOM 306 C GLN A 20 -27.779 -3.510 6.406 1.00 0.00 C ATOM 307 O GLN A 20 -28.726 -3.821 7.127 1.00 0.00 O ATOM 308 CB GLN A 20 -27.417 -1.593 8.005 1.00 0.00 C ATOM 309 CG GLN A 20 -27.267 -2.467 9.251 1.00 0.00 C ATOM 310 CD GLN A 20 -25.810 -2.518 9.714 1.00 0.00 C ATOM 311 OE1 GLN A 20 -24.882 -2.555 8.923 1.00 0.00 O ATOM 312 NE2 GLN A 20 -25.662 -2.517 11.036 1.00 0.00 N ATOM 0 H GLN A 20 -27.435 -0.613 5.668 1.00 0.00 H new ATOM 0 HA GLN A 20 -25.893 -2.685 6.993 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -26.873 -0.659 8.144 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -28.466 -1.333 7.863 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -27.893 -2.074 10.052 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -27.619 -3.476 9.036 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -26.483 -2.485 11.641 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -24.728 -2.548 11.445 1.00 0.00 H new ATOM 321 N ALA A 21 -27.441 -4.147 5.295 1.00 0.00 N ATOM 322 CA ALA A 21 -28.195 -5.300 4.835 1.00 0.00 C ATOM 323 C ALA A 21 -27.571 -5.829 3.542 1.00 0.00 C ATOM 324 O ALA A 21 -27.502 -7.039 3.331 1.00 0.00 O ATOM 325 CB ALA A 21 -29.664 -4.912 4.657 1.00 0.00 C ATOM 0 H ALA A 21 -26.655 -3.886 4.700 1.00 0.00 H new ATOM 0 HA ALA A 21 -28.157 -6.102 5.572 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -30.230 -5.777 4.312 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -30.068 -4.571 5.610 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -29.742 -4.111 3.922 1.00 0.00 H new ATOM 331 N ILE A 22 -27.133 -4.897 2.709 1.00 0.00 N ATOM 332 CA ILE A 22 -26.517 -5.254 1.442 1.00 0.00 C ATOM 333 C ILE A 22 -25.214 -6.009 1.709 1.00 0.00 C ATOM 334 O ILE A 22 -24.912 -6.992 1.033 1.00 0.00 O ATOM 335 CB ILE A 22 -26.340 -4.014 0.564 1.00 0.00 C ATOM 336 CG1 ILE A 22 -26.588 -4.345 -0.909 1.00 0.00 C ATOM 337 CG2 ILE A 22 -24.967 -3.376 0.785 1.00 0.00 C ATOM 338 CD1 ILE A 22 -26.879 -3.078 -1.715 1.00 0.00 C ATOM 0 H ILE A 22 -27.192 -3.894 2.887 1.00 0.00 H new ATOM 0 HA ILE A 22 -27.166 -5.925 0.879 1.00 0.00 H new ATOM 0 HB ILE A 22 -27.088 -3.278 0.859 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -25.716 -4.851 -1.323 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -27.428 -5.035 -0.994 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -24.868 -2.497 0.149 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -24.867 -3.081 1.830 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -24.187 -4.095 0.535 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -27.051 -3.342 -2.758 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -27.766 -2.587 -1.314 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -26.028 -2.401 -1.648 1.00 0.00 H new ATOM 350 N GLU A 23 -24.475 -5.522 2.695 1.00 0.00 N ATOM 351 CA GLU A 23 -23.211 -6.138 3.059 1.00 0.00 C ATOM 352 C GLU A 23 -23.457 -7.440 3.826 1.00 0.00 C ATOM 353 O GLU A 23 -22.620 -8.341 3.811 1.00 0.00 O ATOM 354 CB GLU A 23 -22.347 -5.176 3.876 1.00 0.00 C ATOM 355 CG GLU A 23 -21.138 -4.702 3.065 1.00 0.00 C ATOM 356 CD GLU A 23 -20.518 -3.450 3.688 1.00 0.00 C ATOM 357 OE1 GLU A 23 -20.417 -3.426 4.933 1.00 0.00 O ATOM 358 OE2 GLU A 23 -20.158 -2.545 2.904 1.00 0.00 O ATOM 0 H GLU A 23 -24.728 -4.707 3.253 1.00 0.00 H new ATOM 0 HA GLU A 23 -22.668 -6.374 2.144 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -22.943 -4.317 4.183 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -22.008 -5.670 4.787 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -20.393 -5.496 3.018 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -21.443 -4.490 2.040 1.00 0.00 H new ATOM 365 N TYR A 24 -24.609 -7.496 4.478 1.00 0.00 N ATOM 366 CA TYR A 24 -24.975 -8.672 5.250 1.00 0.00 C ATOM 367 C TYR A 24 -25.201 -9.878 4.336 1.00 0.00 C ATOM 368 O TYR A 24 -24.874 -11.007 4.700 1.00 0.00 O ATOM 369 CB TYR A 24 -26.290 -8.324 5.950 1.00 0.00 C ATOM 370 CG TYR A 24 -26.115 -7.781 7.369 1.00 0.00 C ATOM 371 CD1 TYR A 24 -25.922 -8.652 8.422 1.00 0.00 C ATOM 372 CD2 TYR A 24 -26.149 -6.420 7.597 1.00 0.00 C ATOM 373 CE1 TYR A 24 -25.757 -8.142 9.758 1.00 0.00 C ATOM 374 CE2 TYR A 24 -25.984 -5.910 8.934 1.00 0.00 C ATOM 375 CZ TYR A 24 -25.796 -6.796 9.948 1.00 0.00 C ATOM 376 OH TYR A 24 -25.640 -6.313 11.210 1.00 0.00 O ATOM 0 H TYR A 24 -25.301 -6.747 4.488 1.00 0.00 H new ATOM 0 HA TYR A 24 -24.184 -8.932 5.953 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -26.823 -7.585 5.352 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -26.916 -9.215 5.988 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -25.895 -9.717 8.244 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -26.299 -5.738 6.773 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -25.606 -8.813 10.591 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -26.009 -4.848 9.127 1.00 0.00 H new ATOM 0 HH TYR A 24 -25.689 -5.334 11.194 1.00 0.00 H new ATOM 386 N ASN A 25 -25.759 -9.599 3.167 1.00 0.00 N ATOM 387 CA ASN A 25 -26.032 -10.647 2.199 1.00 0.00 C ATOM 388 C ASN A 25 -25.387 -10.280 0.861 1.00 0.00 C ATOM 389 O ASN A 25 -26.077 -9.890 -0.079 1.00 0.00 O ATOM 390 CB ASN A 25 -27.537 -10.806 1.969 1.00 0.00 C ATOM 391 CG ASN A 25 -28.106 -11.935 2.831 1.00 0.00 C ATOM 392 OD1 ASN A 25 -27.915 -13.110 2.565 1.00 0.00 O ATOM 393 ND2 ASN A 25 -28.814 -11.514 3.875 1.00 0.00 N ATOM 0 H ASN A 25 -26.029 -8.662 2.869 1.00 0.00 H new ATOM 0 HA ASN A 25 -25.625 -11.580 2.589 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -28.046 -9.871 2.205 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -27.728 -11.015 0.916 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -29.236 -12.190 4.511 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -28.935 -10.515 4.040 1.00 0.00 H new ATOM 400 N LEU A 26 -24.070 -10.420 0.818 1.00 0.00 N ATOM 401 CA LEU A 26 -23.323 -10.108 -0.389 1.00 0.00 C ATOM 402 C LEU A 26 -22.448 -11.306 -0.765 1.00 0.00 C ATOM 403 O LEU A 26 -22.700 -11.973 -1.767 1.00 0.00 O ATOM 404 CB LEU A 26 -22.540 -8.806 -0.213 1.00 0.00 C ATOM 405 CG LEU A 26 -22.167 -8.068 -1.501 1.00 0.00 C ATOM 406 CD1 LEU A 26 -22.292 -6.554 -1.322 1.00 0.00 C ATOM 407 CD2 LEU A 26 -20.773 -8.476 -1.982 1.00 0.00 C ATOM 0 H LEU A 26 -23.501 -10.745 1.600 1.00 0.00 H new ATOM 0 HA LEU A 26 -24.002 -9.934 -1.223 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -23.128 -8.133 0.411 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -21.623 -9.028 0.334 1.00 0.00 H new ATOM 0 HG LEU A 26 -22.874 -8.359 -2.278 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -22.021 -6.054 -2.252 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -23.320 -6.302 -1.061 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -21.624 -6.225 -0.526 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -20.532 -7.937 -2.899 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -20.038 -8.233 -1.215 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -20.754 -9.548 -2.176 1.00 0.00 H new ATOM 419 N LYS A 27 -21.437 -11.541 0.058 1.00 0.00 N ATOM 420 CA LYS A 27 -20.523 -12.646 -0.176 1.00 0.00 C ATOM 421 C LYS A 27 -20.284 -13.392 1.139 1.00 0.00 C ATOM 422 O LYS A 27 -19.161 -13.431 1.639 1.00 0.00 O ATOM 423 CB LYS A 27 -19.239 -12.148 -0.842 1.00 0.00 C ATOM 424 CG LYS A 27 -18.569 -13.265 -1.645 1.00 0.00 C ATOM 425 CD LYS A 27 -17.372 -12.731 -2.433 1.00 0.00 C ATOM 426 CE LYS A 27 -16.207 -12.395 -1.500 1.00 0.00 C ATOM 427 NZ LYS A 27 -14.917 -12.761 -2.128 1.00 0.00 N ATOM 0 H LYS A 27 -21.231 -10.985 0.888 1.00 0.00 H new ATOM 0 HA LYS A 27 -20.960 -13.360 -0.874 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -19.468 -11.309 -1.500 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -18.551 -11.778 -0.082 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -18.241 -14.056 -0.971 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -19.291 -13.709 -2.330 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -17.054 -13.473 -3.165 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -17.666 -11.841 -2.989 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -16.216 -11.330 -1.267 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -16.323 -12.929 -0.557 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -14.137 -12.526 -1.481 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -14.906 -13.781 -2.328 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -14.801 -12.233 -3.016 1.00 0.00 H new