USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=10 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+ 169:sc= -0.189 (180deg=-0.296) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.00269 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= -0.235 K(o=-0.23,f=-0.94) 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 81:sc= 0.299 USER MOD Single : A 20 GLN : amide:sc= -0.0952 X(o=-0.095,f=-0.58) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -1.93 K(o=-1.9,f=-0.94!) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -27.419 26.312 7.439 1.00 0.00 N ATOM 2 CA THR A 1 -27.194 25.298 6.422 1.00 0.00 C ATOM 3 C THR A 1 -27.635 23.925 6.932 1.00 0.00 C ATOM 4 O THR A 1 -27.327 22.903 6.320 1.00 0.00 O ATOM 5 CB THR A 1 -25.720 25.352 6.018 1.00 0.00 C ATOM 6 OG1 THR A 1 -25.589 26.602 5.346 1.00 0.00 O ATOM 7 CG2 THR A 1 -25.367 24.316 4.949 1.00 0.00 C ATOM 0 H1 THR A 1 -26.950 27.196 7.157 1.00 0.00 H new ATOM 0 H2 THR A 1 -28.440 26.480 7.542 1.00 0.00 H new ATOM 0 H3 THR A 1 -27.028 25.987 8.346 1.00 0.00 H new ATOM 0 HA THR A 1 -27.796 25.488 5.533 1.00 0.00 H new ATOM 0 HB THR A 1 -25.097 25.192 6.898 1.00 0.00 H new ATOM 0 HG1 THR A 1 -24.662 26.719 5.051 1.00 0.00 H new ATOM 0 HG21 THR A 1 -24.309 24.397 4.699 1.00 0.00 H new ATOM 0 HG22 THR A 1 -25.574 23.316 5.329 1.00 0.00 H new ATOM 0 HG23 THR A 1 -25.966 24.496 4.056 1.00 0.00 H new ATOM 15 N SER A 2 -28.347 23.944 8.049 1.00 0.00 N ATOM 16 CA SER A 2 -28.833 22.713 8.648 1.00 0.00 C ATOM 17 C SER A 2 -30.160 22.305 8.004 1.00 0.00 C ATOM 18 O SER A 2 -30.609 21.171 8.164 1.00 0.00 O ATOM 19 CB SER A 2 -29.003 22.866 10.161 1.00 0.00 C ATOM 20 OG SER A 2 -27.844 22.441 10.874 1.00 0.00 O ATOM 0 H SER A 2 -28.599 24.793 8.555 1.00 0.00 H new ATOM 0 HA SER A 2 -28.094 21.932 8.469 1.00 0.00 H new ATOM 0 HB2 SER A 2 -29.213 23.909 10.399 1.00 0.00 H new ATOM 0 HB3 SER A 2 -29.864 22.285 10.490 1.00 0.00 H new ATOM 0 HG SER A 2 -27.991 22.556 11.836 1.00 0.00 H new ATOM 26 N SER A 3 -30.750 23.252 7.290 1.00 0.00 N ATOM 27 CA SER A 3 -32.016 23.006 6.621 1.00 0.00 C ATOM 28 C SER A 3 -31.804 22.075 5.426 1.00 0.00 C ATOM 29 O SER A 3 -32.704 21.325 5.051 1.00 0.00 O ATOM 30 CB SER A 3 -32.662 24.316 6.165 1.00 0.00 C ATOM 31 OG SER A 3 -33.791 24.090 5.326 1.00 0.00 O ATOM 0 H SER A 3 -30.375 24.191 7.160 1.00 0.00 H new ATOM 0 HA SER A 3 -32.691 22.528 7.331 1.00 0.00 H new ATOM 0 HB2 SER A 3 -32.968 24.892 7.038 1.00 0.00 H new ATOM 0 HB3 SER A 3 -31.926 24.916 5.629 1.00 0.00 H new ATOM 0 HG SER A 3 -34.176 24.950 5.057 1.00 0.00 H new ATOM 37 N ILE A 4 -30.608 22.152 4.861 1.00 0.00 N ATOM 38 CA ILE A 4 -30.266 21.325 3.716 1.00 0.00 C ATOM 39 C ILE A 4 -29.949 19.907 4.193 1.00 0.00 C ATOM 40 O ILE A 4 -30.588 18.947 3.766 1.00 0.00 O ATOM 41 CB ILE A 4 -29.138 21.969 2.908 1.00 0.00 C ATOM 42 CG1 ILE A 4 -29.514 23.389 2.476 1.00 0.00 C ATOM 43 CG2 ILE A 4 -28.747 21.093 1.716 1.00 0.00 C ATOM 44 CD1 ILE A 4 -30.875 23.407 1.778 1.00 0.00 C ATOM 0 H ILE A 4 -29.863 22.775 5.175 1.00 0.00 H new ATOM 0 HA ILE A 4 -31.113 21.250 3.034 1.00 0.00 H new ATOM 0 HB ILE A 4 -28.261 22.049 3.550 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -29.539 24.043 3.347 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -28.751 23.783 1.804 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -27.943 21.574 1.159 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -28.408 20.121 2.074 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -29.610 20.959 1.064 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -31.118 24.427 1.481 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -30.839 22.771 0.894 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -31.639 23.036 2.461 1.00 0.00 H new ATOM 56 N VAL A 5 -28.961 19.820 5.072 1.00 0.00 N ATOM 57 CA VAL A 5 -28.551 18.535 5.612 1.00 0.00 C ATOM 58 C VAL A 5 -29.792 17.689 5.903 1.00 0.00 C ATOM 59 O VAL A 5 -29.941 16.592 5.367 1.00 0.00 O ATOM 60 CB VAL A 5 -27.667 18.743 6.843 1.00 0.00 C ATOM 61 CG1 VAL A 5 -27.495 17.437 7.622 1.00 0.00 C ATOM 62 CG2 VAL A 5 -26.310 19.330 6.451 1.00 0.00 C ATOM 0 H VAL A 5 -28.433 20.619 5.423 1.00 0.00 H new ATOM 0 HA VAL A 5 -27.950 17.990 4.885 1.00 0.00 H new ATOM 0 HB VAL A 5 -28.166 19.459 7.496 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -26.862 17.613 8.492 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -28.471 17.077 7.949 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -27.029 16.689 6.980 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -25.701 19.468 7.345 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -25.803 18.649 5.768 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -26.458 20.292 5.961 1.00 0.00 H new ATOM 72 N HIS A 6 -30.653 18.231 6.752 1.00 0.00 N ATOM 73 CA HIS A 6 -31.877 17.540 7.121 1.00 0.00 C ATOM 74 C HIS A 6 -32.495 16.894 5.880 1.00 0.00 C ATOM 75 O HIS A 6 -32.605 15.672 5.801 1.00 0.00 O ATOM 76 CB HIS A 6 -32.840 18.488 7.839 1.00 0.00 C ATOM 77 CG HIS A 6 -34.298 18.145 7.644 1.00 0.00 C ATOM 78 ND1 HIS A 6 -35.083 18.737 6.672 1.00 0.00 N ATOM 79 CD2 HIS A 6 -35.102 17.265 8.307 1.00 0.00 C ATOM 80 CE1 HIS A 6 -36.305 18.230 6.754 1.00 0.00 C ATOM 81 NE2 HIS A 6 -36.315 17.318 7.768 1.00 0.00 N ATOM 0 H HIS A 6 -30.527 19.141 7.195 1.00 0.00 H new ATOM 0 HA HIS A 6 -31.650 16.742 7.828 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -32.615 18.479 8.905 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -32.666 19.504 7.485 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -34.803 16.633 9.130 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -37.145 18.493 6.128 1.00 0.00 H new ATOM 0 HE2 HIS A 6 -37.121 16.767 8.064 1.00 0.00 H new ATOM 90 N LEU A 7 -32.884 17.745 4.941 1.00 0.00 N ATOM 91 CA LEU A 7 -33.489 17.272 3.708 1.00 0.00 C ATOM 92 C LEU A 7 -32.648 16.128 3.138 1.00 0.00 C ATOM 93 O LEU A 7 -33.117 14.994 3.046 1.00 0.00 O ATOM 94 CB LEU A 7 -33.690 18.432 2.731 1.00 0.00 C ATOM 95 CG LEU A 7 -34.002 18.044 1.284 1.00 0.00 C ATOM 96 CD1 LEU A 7 -35.511 17.950 1.054 1.00 0.00 C ATOM 97 CD2 LEU A 7 -33.332 19.008 0.302 1.00 0.00 C ATOM 0 H LEU A 7 -32.792 18.758 5.010 1.00 0.00 H new ATOM 0 HA LEU A 7 -34.484 16.871 3.902 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -34.503 19.057 3.102 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -32.789 19.045 2.736 1.00 0.00 H new ATOM 0 HG LEU A 7 -33.586 17.054 1.099 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -35.705 17.673 0.018 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -35.934 17.195 1.717 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -35.972 18.915 1.263 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -33.569 18.710 -0.719 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -33.697 20.020 0.479 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -32.252 18.982 0.446 1.00 0.00 H new ATOM 109 N CYS A 8 -31.420 16.464 2.771 1.00 0.00 N ATOM 110 CA CYS A 8 -30.510 15.479 2.213 1.00 0.00 C ATOM 111 C CYS A 8 -30.529 14.242 3.114 1.00 0.00 C ATOM 112 O CYS A 8 -30.267 13.131 2.655 1.00 0.00 O ATOM 113 CB CYS A 8 -29.097 16.043 2.049 1.00 0.00 C ATOM 114 SG CYS A 8 -28.817 16.532 0.308 1.00 0.00 S ATOM 0 H CYS A 8 -31.034 17.405 2.849 1.00 0.00 H new ATOM 0 HA CYS A 8 -30.839 15.203 1.211 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -28.962 16.904 2.703 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -28.361 15.296 2.349 1.00 0.00 H new ATOM 0 HG CYS A 8 -27.616 17.012 0.180 1.00 0.00 H new ATOM 120 N ALA A 9 -30.842 14.476 4.380 1.00 0.00 N ATOM 121 CA ALA A 9 -30.899 13.395 5.349 1.00 0.00 C ATOM 122 C ALA A 9 -32.272 12.722 5.276 1.00 0.00 C ATOM 123 O ALA A 9 -32.941 12.557 6.294 1.00 0.00 O ATOM 124 CB ALA A 9 -30.593 13.943 6.744 1.00 0.00 C ATOM 0 H ALA A 9 -31.059 15.399 4.757 1.00 0.00 H new ATOM 0 HA ALA A 9 -30.148 12.638 5.124 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -30.636 13.132 7.471 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -29.596 14.384 6.751 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -31.329 14.704 7.005 1.00 0.00 H new ATOM 130 N ILE A 10 -32.650 12.352 4.061 1.00 0.00 N ATOM 131 CA ILE A 10 -33.930 11.701 3.841 1.00 0.00 C ATOM 132 C ILE A 10 -33.763 10.597 2.796 1.00 0.00 C ATOM 133 O ILE A 10 -34.150 9.453 3.028 1.00 0.00 O ATOM 134 CB ILE A 10 -35.001 12.733 3.481 1.00 0.00 C ATOM 135 CG1 ILE A 10 -35.189 13.745 4.612 1.00 0.00 C ATOM 136 CG2 ILE A 10 -36.315 12.048 3.100 1.00 0.00 C ATOM 137 CD1 ILE A 10 -35.961 13.127 5.780 1.00 0.00 C ATOM 0 H ILE A 10 -32.092 12.491 3.219 1.00 0.00 H new ATOM 0 HA ILE A 10 -34.277 11.223 4.757 1.00 0.00 H new ATOM 0 HB ILE A 10 -34.661 13.288 2.606 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -34.216 14.093 4.959 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -35.725 14.617 4.238 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -37.060 12.803 2.849 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -36.151 11.399 2.239 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -36.672 11.452 3.940 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -36.080 13.868 6.570 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -36.943 12.802 5.436 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -35.410 12.270 6.167 1.00 0.00 H new ATOM 149 N SER A 11 -33.186 10.979 1.665 1.00 0.00 N ATOM 150 CA SER A 11 -32.964 10.035 0.583 1.00 0.00 C ATOM 151 C SER A 11 -31.823 9.082 0.946 1.00 0.00 C ATOM 152 O SER A 11 -31.918 7.878 0.715 1.00 0.00 O ATOM 153 CB SER A 11 -32.651 10.763 -0.726 1.00 0.00 C ATOM 154 OG SER A 11 -32.949 9.962 -1.866 1.00 0.00 O ATOM 0 H SER A 11 -32.866 11.929 1.475 1.00 0.00 H new ATOM 0 HA SER A 11 -33.878 9.459 0.438 1.00 0.00 H new ATOM 0 HB2 SER A 11 -33.225 11.688 -0.773 1.00 0.00 H new ATOM 0 HB3 SER A 11 -31.597 11.041 -0.743 1.00 0.00 H new ATOM 0 HG SER A 11 -32.737 10.462 -2.682 1.00 0.00 H new ATOM 160 N LEU A 12 -30.770 9.657 1.508 1.00 0.00 N ATOM 161 CA LEU A 12 -29.613 8.874 1.906 1.00 0.00 C ATOM 162 C LEU A 12 -30.037 7.838 2.948 1.00 0.00 C ATOM 163 O LEU A 12 -29.888 6.636 2.731 1.00 0.00 O ATOM 164 CB LEU A 12 -28.481 9.791 2.375 1.00 0.00 C ATOM 165 CG LEU A 12 -27.308 9.103 3.075 1.00 0.00 C ATOM 166 CD1 LEU A 12 -26.503 8.252 2.091 1.00 0.00 C ATOM 167 CD2 LEU A 12 -26.429 10.122 3.803 1.00 0.00 C ATOM 0 H LEU A 12 -30.694 10.656 1.697 1.00 0.00 H new ATOM 0 HA LEU A 12 -29.214 8.324 1.054 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -28.096 10.332 1.510 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -28.899 10.533 3.055 1.00 0.00 H new ATOM 0 HG LEU A 12 -27.711 8.427 3.830 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -25.675 7.774 2.615 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -27.148 7.487 1.659 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -26.111 8.887 1.297 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -25.603 9.606 4.292 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -26.034 10.841 3.085 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -27.023 10.646 4.551 1.00 0.00 H new ATOM 179 N ASP A 13 -30.558 8.341 4.058 1.00 0.00 N ATOM 180 CA ASP A 13 -31.004 7.474 5.135 1.00 0.00 C ATOM 181 C ASP A 13 -31.762 6.283 4.544 1.00 0.00 C ATOM 182 O ASP A 13 -31.532 5.140 4.935 1.00 0.00 O ATOM 183 CB ASP A 13 -31.951 8.214 6.081 1.00 0.00 C ATOM 184 CG ASP A 13 -31.885 7.767 7.543 1.00 0.00 C ATOM 185 OD1 ASP A 13 -32.510 6.728 7.848 1.00 0.00 O ATOM 186 OD2 ASP A 13 -31.211 8.474 8.323 1.00 0.00 O ATOM 0 H ASP A 13 -30.681 9.338 4.234 1.00 0.00 H new ATOM 0 HA ASP A 13 -30.125 7.145 5.689 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -31.729 9.280 6.032 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -32.972 8.084 5.723 1.00 0.00 H new ATOM 191 N ARG A 14 -32.651 6.592 3.611 1.00 0.00 N ATOM 192 CA ARG A 14 -33.444 5.562 2.963 1.00 0.00 C ATOM 193 C ARG A 14 -32.553 4.391 2.544 1.00 0.00 C ATOM 194 O ARG A 14 -32.855 3.237 2.847 1.00 0.00 O ATOM 195 CB ARG A 14 -34.162 6.114 1.729 1.00 0.00 C ATOM 196 CG ARG A 14 -35.668 5.855 1.809 1.00 0.00 C ATOM 197 CD ARG A 14 -36.277 5.723 0.412 1.00 0.00 C ATOM 198 NE ARG A 14 -37.751 5.828 0.490 1.00 0.00 N ATOM 199 CZ ARG A 14 -38.539 6.126 -0.552 1.00 0.00 C ATOM 200 NH1 ARG A 14 -37.999 6.350 -1.758 1.00 0.00 N ATOM 201 NH2 ARG A 14 -39.867 6.200 -0.388 1.00 0.00 N ATOM 0 H ARG A 14 -32.839 7.541 3.289 1.00 0.00 H new ATOM 0 HA ARG A 14 -34.190 5.218 3.680 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -33.978 7.185 1.645 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -33.757 5.650 0.830 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -35.854 4.944 2.378 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -36.153 6.671 2.345 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -35.883 6.502 -0.241 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -35.995 4.766 -0.028 1.00 0.00 H new ATOM 0 HE ARG A 14 -38.195 5.663 1.393 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -36.988 6.294 -1.883 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -38.599 6.577 -2.551 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -40.278 6.030 0.530 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -40.467 6.427 -1.181 1.00 0.00 H new ATOM 215 N TYR A 15 -31.473 4.728 1.854 1.00 0.00 N ATOM 216 CA TYR A 15 -30.536 3.719 1.391 1.00 0.00 C ATOM 217 C TYR A 15 -29.639 3.238 2.534 1.00 0.00 C ATOM 218 O TYR A 15 -29.246 2.073 2.571 1.00 0.00 O ATOM 219 CB TYR A 15 -29.669 4.402 0.332 1.00 0.00 C ATOM 220 CG TYR A 15 -30.460 4.965 -0.851 1.00 0.00 C ATOM 221 CD1 TYR A 15 -31.332 4.152 -1.547 1.00 0.00 C ATOM 222 CD2 TYR A 15 -30.303 6.285 -1.221 1.00 0.00 C ATOM 223 CE1 TYR A 15 -32.076 4.681 -2.661 1.00 0.00 C ATOM 224 CE2 TYR A 15 -31.047 6.814 -2.334 1.00 0.00 C ATOM 225 CZ TYR A 15 -31.897 5.986 -2.999 1.00 0.00 C ATOM 226 OH TYR A 15 -32.601 6.486 -4.050 1.00 0.00 O ATOM 0 H TYR A 15 -31.226 5.686 1.605 1.00 0.00 H new ATOM 0 HA TYR A 15 -31.069 2.852 1.000 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -29.111 5.212 0.801 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -28.937 3.685 -0.041 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -31.456 3.119 -1.256 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -29.622 6.921 -0.676 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -32.760 4.056 -3.215 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -30.933 7.845 -2.634 1.00 0.00 H new ATOM 0 HH TYR A 15 -32.374 7.431 -4.176 1.00 0.00 H new ATOM 236 N TRP A 16 -29.341 4.159 3.438 1.00 0.00 N ATOM 237 CA TRP A 16 -28.498 3.844 4.578 1.00 0.00 C ATOM 238 C TRP A 16 -28.993 2.528 5.182 1.00 0.00 C ATOM 239 O TRP A 16 -28.255 1.544 5.225 1.00 0.00 O ATOM 240 CB TRP A 16 -28.484 4.995 5.585 1.00 0.00 C ATOM 241 CG TRP A 16 -27.722 4.685 6.875 1.00 0.00 C ATOM 242 CD1 TRP A 16 -28.171 4.758 8.136 1.00 0.00 C ATOM 243 CD2 TRP A 16 -26.351 4.247 6.980 1.00 0.00 C ATOM 244 NE1 TRP A 16 -27.193 4.401 9.042 1.00 0.00 N ATOM 245 CE2 TRP A 16 -26.051 4.080 8.316 1.00 0.00 C ATOM 246 CE3 TRP A 16 -25.396 4.000 5.978 1.00 0.00 C ATOM 247 CZ2 TRP A 16 -24.797 3.659 8.774 1.00 0.00 C ATOM 248 CZ3 TRP A 16 -24.147 3.580 6.452 1.00 0.00 C ATOM 249 CH2 TRP A 16 -23.829 3.407 7.794 1.00 0.00 C ATOM 0 H TRP A 16 -29.669 5.124 3.404 1.00 0.00 H new ATOM 0 HA TRP A 16 -27.461 3.717 4.267 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -28.038 5.871 5.114 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -29.512 5.257 5.836 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -29.172 5.058 8.409 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -27.290 4.377 10.057 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -25.609 4.124 4.926 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -24.587 3.535 9.826 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -23.376 3.376 5.723 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -22.840 3.080 8.080 1.00 0.00 H new ATOM 260 N SER A 17 -30.238 2.552 5.634 1.00 0.00 N ATOM 261 CA SER A 17 -30.840 1.373 6.234 1.00 0.00 C ATOM 262 C SER A 17 -30.638 0.161 5.322 1.00 0.00 C ATOM 263 O SER A 17 -30.033 -0.830 5.726 1.00 0.00 O ATOM 264 CB SER A 17 -32.330 1.592 6.504 1.00 0.00 C ATOM 265 OG SER A 17 -32.722 1.084 7.776 1.00 0.00 O ATOM 0 H SER A 17 -30.847 3.370 5.597 1.00 0.00 H new ATOM 0 HA SER A 17 -30.349 1.187 7.189 1.00 0.00 H new ATOM 0 HB2 SER A 17 -32.555 2.657 6.454 1.00 0.00 H new ATOM 0 HB3 SER A 17 -32.915 1.106 5.723 1.00 0.00 H new ATOM 0 HG SER A 17 -33.679 1.245 7.912 1.00 0.00 H new ATOM 271 N ILE A 18 -31.157 0.281 4.109 1.00 0.00 N ATOM 272 CA ILE A 18 -31.041 -0.792 3.136 1.00 0.00 C ATOM 273 C ILE A 18 -29.604 -1.316 3.130 1.00 0.00 C ATOM 274 O ILE A 18 -29.365 -2.488 3.417 1.00 0.00 O ATOM 275 CB ILE A 18 -31.532 -0.327 1.764 1.00 0.00 C ATOM 276 CG1 ILE A 18 -32.991 0.130 1.830 1.00 0.00 C ATOM 277 CG2 ILE A 18 -31.319 -1.413 0.708 1.00 0.00 C ATOM 278 CD1 ILE A 18 -33.864 -0.920 2.520 1.00 0.00 C ATOM 0 H ILE A 18 -31.659 1.105 3.778 1.00 0.00 H new ATOM 0 HA ILE A 18 -31.684 -1.628 3.412 1.00 0.00 H new ATOM 0 HB ILE A 18 -30.937 0.535 1.463 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -33.056 1.074 2.371 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -33.364 0.313 0.822 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -31.677 -1.056 -0.258 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -30.257 -1.649 0.637 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -31.871 -2.309 0.991 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -34.896 -0.570 2.554 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -33.816 -1.856 1.963 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -33.503 -1.083 3.535 1.00 0.00 H new ATOM 290 N THR A 19 -28.684 -0.423 2.799 1.00 0.00 N ATOM 291 CA THR A 19 -27.276 -0.780 2.751 1.00 0.00 C ATOM 292 C THR A 19 -26.913 -1.675 3.938 1.00 0.00 C ATOM 293 O THR A 19 -26.395 -2.775 3.755 1.00 0.00 O ATOM 294 CB THR A 19 -26.461 0.513 2.693 1.00 0.00 C ATOM 295 OG1 THR A 19 -26.732 1.037 1.396 1.00 0.00 O ATOM 296 CG2 THR A 19 -24.953 0.256 2.683 1.00 0.00 C ATOM 0 H THR A 19 -28.886 0.548 2.561 1.00 0.00 H new ATOM 0 HA THR A 19 -27.046 -1.365 1.860 1.00 0.00 H new ATOM 0 HB THR A 19 -26.716 1.140 3.547 1.00 0.00 H new ATOM 0 HG1 THR A 19 -27.594 1.504 1.405 1.00 0.00 H new ATOM 0 HG21 THR A 19 -24.422 1.207 2.641 1.00 0.00 H new ATOM 0 HG22 THR A 19 -24.669 -0.279 3.589 1.00 0.00 H new ATOM 0 HG23 THR A 19 -24.692 -0.344 1.811 1.00 0.00 H new ATOM 304 N GLN A 20 -27.198 -1.168 5.128 1.00 0.00 N ATOM 305 CA GLN A 20 -26.907 -1.907 6.345 1.00 0.00 C ATOM 306 C GLN A 20 -27.391 -3.353 6.216 1.00 0.00 C ATOM 307 O GLN A 20 -26.718 -4.279 6.667 1.00 0.00 O ATOM 308 CB GLN A 20 -27.534 -1.226 7.563 1.00 0.00 C ATOM 309 CG GLN A 20 -26.825 0.092 7.880 1.00 0.00 C ATOM 310 CD GLN A 20 -27.424 0.753 9.123 1.00 0.00 C ATOM 311 OE1 GLN A 20 -28.629 0.831 9.296 1.00 0.00 O ATOM 312 NE2 GLN A 20 -26.518 1.222 9.976 1.00 0.00 N ATOM 0 H GLN A 20 -27.627 -0.255 5.276 1.00 0.00 H new ATOM 0 HA GLN A 20 -25.827 -1.917 6.491 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -28.591 -1.038 7.375 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -27.477 -1.890 8.425 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -25.762 -0.092 8.038 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -26.908 0.768 7.029 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -25.524 1.123 9.770 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -26.817 1.680 10.837 1.00 0.00 H new ATOM 321 N ALA A 21 -28.553 -3.501 5.598 1.00 0.00 N ATOM 322 CA ALA A 21 -29.135 -4.819 5.404 1.00 0.00 C ATOM 323 C ALA A 21 -28.634 -5.403 4.082 1.00 0.00 C ATOM 324 O ALA A 21 -29.427 -5.870 3.266 1.00 0.00 O ATOM 325 CB ALA A 21 -30.661 -4.716 5.456 1.00 0.00 C ATOM 0 H ALA A 21 -29.108 -2.731 5.225 1.00 0.00 H new ATOM 0 HA ALA A 21 -28.827 -5.496 6.201 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -31.098 -5.704 5.311 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -30.966 -4.324 6.426 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -31.008 -4.047 4.669 1.00 0.00 H new ATOM 331 N ILE A 22 -27.321 -5.357 3.911 1.00 0.00 N ATOM 332 CA ILE A 22 -26.706 -5.876 2.701 1.00 0.00 C ATOM 333 C ILE A 22 -25.253 -6.256 2.996 1.00 0.00 C ATOM 334 O ILE A 22 -24.842 -7.389 2.749 1.00 0.00 O ATOM 335 CB ILE A 22 -26.859 -4.878 1.552 1.00 0.00 C ATOM 336 CG1 ILE A 22 -28.334 -4.651 1.216 1.00 0.00 C ATOM 337 CG2 ILE A 22 -26.054 -5.323 0.329 1.00 0.00 C ATOM 338 CD1 ILE A 22 -28.485 -3.877 -0.095 1.00 0.00 C ATOM 0 H ILE A 22 -26.666 -4.969 4.590 1.00 0.00 H new ATOM 0 HA ILE A 22 -27.214 -6.783 2.374 1.00 0.00 H new ATOM 0 HB ILE A 22 -26.451 -3.920 1.875 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -28.844 -5.611 1.137 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -28.814 -4.100 2.025 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -26.180 -4.596 -0.474 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -24.999 -5.392 0.593 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -26.409 -6.298 -0.005 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -29.543 -3.729 -0.310 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -27.994 -2.908 -0.004 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -28.025 -4.442 -0.906 1.00 0.00 H new ATOM 350 N GLU A 23 -24.516 -5.288 3.521 1.00 0.00 N ATOM 351 CA GLU A 23 -23.119 -5.507 3.852 1.00 0.00 C ATOM 352 C GLU A 23 -22.956 -6.814 4.631 1.00 0.00 C ATOM 353 O GLU A 23 -21.896 -7.436 4.592 1.00 0.00 O ATOM 354 CB GLU A 23 -22.550 -4.325 4.640 1.00 0.00 C ATOM 355 CG GLU A 23 -21.729 -3.406 3.734 1.00 0.00 C ATOM 356 CD GLU A 23 -22.602 -2.298 3.141 1.00 0.00 C ATOM 357 OE1 GLU A 23 -23.476 -2.644 2.316 1.00 0.00 O ATOM 358 OE2 GLU A 23 -22.376 -1.130 3.525 1.00 0.00 O ATOM 0 H GLU A 23 -24.861 -4.350 3.725 1.00 0.00 H new ATOM 0 HA GLU A 23 -22.555 -5.588 2.923 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -23.364 -3.761 5.094 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -21.925 -4.693 5.453 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -20.911 -2.964 4.303 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -21.279 -3.989 2.930 1.00 0.00 H new ATOM 365 N TYR A 24 -24.023 -7.192 5.320 1.00 0.00 N ATOM 366 CA TYR A 24 -24.012 -8.413 6.106 1.00 0.00 C ATOM 367 C TYR A 24 -23.832 -9.641 5.210 1.00 0.00 C ATOM 368 O TYR A 24 -22.985 -10.492 5.480 1.00 0.00 O ATOM 369 CB TYR A 24 -25.380 -8.490 6.786 1.00 0.00 C ATOM 370 CG TYR A 24 -25.402 -7.924 8.207 1.00 0.00 C ATOM 371 CD1 TYR A 24 -24.736 -8.582 9.222 1.00 0.00 C ATOM 372 CD2 TYR A 24 -26.086 -6.756 8.475 1.00 0.00 C ATOM 373 CE1 TYR A 24 -24.756 -8.050 10.560 1.00 0.00 C ATOM 374 CE2 TYR A 24 -26.106 -6.223 9.813 1.00 0.00 C ATOM 375 CZ TYR A 24 -25.440 -6.896 10.789 1.00 0.00 C ATOM 376 OH TYR A 24 -25.459 -6.393 12.053 1.00 0.00 O ATOM 0 H TYR A 24 -24.901 -6.674 5.350 1.00 0.00 H new ATOM 0 HA TYR A 24 -23.190 -8.401 6.821 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -26.107 -7.949 6.179 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -25.701 -9.531 6.816 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -24.200 -9.496 9.012 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -26.607 -6.241 7.681 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -24.240 -8.555 11.363 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -26.638 -5.310 10.036 1.00 0.00 H new ATOM 0 HH TYR A 24 -25.984 -5.566 12.068 1.00 0.00 H new ATOM 386 N ASN A 25 -24.641 -9.693 4.163 1.00 0.00 N ATOM 387 CA ASN A 25 -24.582 -10.802 3.226 1.00 0.00 C ATOM 388 C ASN A 25 -23.797 -10.373 1.984 1.00 0.00 C ATOM 389 O ASN A 25 -24.333 -10.371 0.877 1.00 0.00 O ATOM 390 CB ASN A 25 -25.984 -11.220 2.778 1.00 0.00 C ATOM 391 CG ASN A 25 -26.767 -10.023 2.236 1.00 0.00 C ATOM 392 OD1 ASN A 25 -26.777 -9.741 1.049 1.00 0.00 O ATOM 393 ND2 ASN A 25 -27.419 -9.336 3.170 1.00 0.00 N ATOM 0 H ASN A 25 -25.341 -8.985 3.942 1.00 0.00 H new ATOM 0 HA ASN A 25 -24.098 -11.641 3.726 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -25.910 -11.989 2.009 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -26.522 -11.660 3.618 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -27.970 -8.518 2.910 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -27.368 -9.627 4.146 1.00 0.00 H new ATOM 400 N LEU A 26 -22.540 -10.020 2.210 1.00 0.00 N ATOM 401 CA LEU A 26 -21.677 -9.591 1.124 1.00 0.00 C ATOM 402 C LEU A 26 -20.248 -10.068 1.394 1.00 0.00 C ATOM 403 O LEU A 26 -19.742 -10.949 0.700 1.00 0.00 O ATOM 404 CB LEU A 26 -21.791 -8.079 0.914 1.00 0.00 C ATOM 405 CG LEU A 26 -20.845 -7.473 -0.125 1.00 0.00 C ATOM 406 CD1 LEU A 26 -21.521 -7.382 -1.494 1.00 0.00 C ATOM 407 CD2 LEU A 26 -20.314 -6.117 0.344 1.00 0.00 C ATOM 0 H LEU A 26 -22.099 -10.023 3.130 1.00 0.00 H new ATOM 0 HA LEU A 26 -21.993 -10.045 0.185 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -22.815 -7.849 0.621 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -21.614 -7.585 1.869 1.00 0.00 H new ATOM 0 HG LEU A 26 -19.986 -8.135 -0.234 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -20.827 -6.948 -2.214 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -21.810 -8.380 -1.824 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -22.408 -6.753 -1.421 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -19.644 -5.707 -0.412 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -21.149 -5.433 0.498 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -19.771 -6.243 1.280 1.00 0.00 H new ATOM 419 N LYS A 27 -19.638 -9.465 2.404 1.00 0.00 N ATOM 420 CA LYS A 27 -18.278 -9.817 2.775 1.00 0.00 C ATOM 421 C LYS A 27 -18.189 -9.959 4.296 1.00 0.00 C ATOM 422 O LYS A 27 -17.546 -9.150 4.962 1.00 0.00 O ATOM 423 CB LYS A 27 -17.286 -8.809 2.192 1.00 0.00 C ATOM 424 CG LYS A 27 -15.864 -9.094 2.680 1.00 0.00 C ATOM 425 CD LYS A 27 -15.274 -7.876 3.393 1.00 0.00 C ATOM 426 CE LYS A 27 -13.773 -8.052 3.629 1.00 0.00 C ATOM 427 NZ LYS A 27 -12.997 -7.260 2.649 1.00 0.00 N ATOM 0 H LYS A 27 -20.061 -8.735 2.977 1.00 0.00 H new ATOM 0 HA LYS A 27 -18.004 -10.782 2.348 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -17.316 -8.852 1.103 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -17.577 -7.799 2.479 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -15.873 -9.948 3.358 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -15.233 -9.365 1.834 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -15.449 -6.981 2.796 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -15.781 -7.728 4.347 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -13.519 -7.738 4.641 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -13.507 -9.106 3.546 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -11.980 -7.391 2.824 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -13.227 -7.578 1.686 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -13.238 -6.253 2.748 1.00 0.00 H new