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+ 171:sc= -0.129 (180deg=-0.227) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.049 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=-0.066) 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 57:sc= 0.95 USER MOD Single : A 20 GLN : amide:sc= -0.109 K(o=-0.11,f=-4!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.0809 X(o=-0.081,f=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -29.008 27.963 5.474 1.00 0.00 N ATOM 2 CA THR A 1 -28.059 26.865 5.408 1.00 0.00 C ATOM 3 C THR A 1 -28.590 25.653 6.177 1.00 0.00 C ATOM 4 O THR A 1 -27.863 24.686 6.397 1.00 0.00 O ATOM 5 CB THR A 1 -26.712 27.372 5.928 1.00 0.00 C ATOM 6 OG1 THR A 1 -26.378 28.438 5.044 1.00 0.00 O ATOM 7 CG2 THR A 1 -25.586 26.355 5.727 1.00 0.00 C ATOM 0 H1 THR A 1 -28.573 28.822 5.082 1.00 0.00 H new ATOM 0 H2 THR A 1 -29.856 27.722 4.923 1.00 0.00 H new ATOM 0 H3 THR A 1 -29.275 28.132 6.465 1.00 0.00 H new ATOM 0 HA THR A 1 -27.920 26.524 4.382 1.00 0.00 H new ATOM 0 HB THR A 1 -26.799 27.612 6.988 1.00 0.00 H new ATOM 0 HG1 THR A 1 -25.518 28.826 5.310 1.00 0.00 H new ATOM 0 HG21 THR A 1 -24.653 26.765 6.113 1.00 0.00 H new ATOM 0 HG22 THR A 1 -25.827 25.435 6.260 1.00 0.00 H new ATOM 0 HG23 THR A 1 -25.476 26.140 4.664 1.00 0.00 H new ATOM 15 N SER A 2 -29.854 25.747 6.564 1.00 0.00 N ATOM 16 CA SER A 2 -30.491 24.671 7.304 1.00 0.00 C ATOM 17 C SER A 2 -31.522 23.967 6.420 1.00 0.00 C ATOM 18 O SER A 2 -32.060 22.926 6.796 1.00 0.00 O ATOM 19 CB SER A 2 -31.154 25.196 8.579 1.00 0.00 C ATOM 20 OG SER A 2 -30.329 25.009 9.726 1.00 0.00 O ATOM 0 H SER A 2 -30.454 26.551 6.379 1.00 0.00 H new ATOM 0 HA SER A 2 -29.723 23.955 7.596 1.00 0.00 H new ATOM 0 HB2 SER A 2 -31.376 26.257 8.462 1.00 0.00 H new ATOM 0 HB3 SER A 2 -32.105 24.686 8.730 1.00 0.00 H new ATOM 0 HG SER A 2 -30.787 25.359 10.519 1.00 0.00 H new ATOM 26 N SER A 3 -31.767 24.563 5.262 1.00 0.00 N ATOM 27 CA SER A 3 -32.725 24.006 4.322 1.00 0.00 C ATOM 28 C SER A 3 -32.009 23.094 3.324 1.00 0.00 C ATOM 29 O SER A 3 -32.288 23.137 2.127 1.00 0.00 O ATOM 30 CB SER A 3 -33.478 25.114 3.583 1.00 0.00 C ATOM 31 OG SER A 3 -34.766 24.685 3.148 1.00 0.00 O ATOM 0 H SER A 3 -31.319 25.426 4.954 1.00 0.00 H new ATOM 0 HA SER A 3 -33.453 23.420 4.882 1.00 0.00 H new ATOM 0 HB2 SER A 3 -33.586 25.978 4.238 1.00 0.00 H new ATOM 0 HB3 SER A 3 -32.894 25.438 2.722 1.00 0.00 H new ATOM 0 HG SER A 3 -35.216 25.421 2.682 1.00 0.00 H new ATOM 37 N ILE A 4 -31.098 22.290 3.854 1.00 0.00 N ATOM 38 CA ILE A 4 -30.340 21.369 3.024 1.00 0.00 C ATOM 39 C ILE A 4 -30.024 20.107 3.829 1.00 0.00 C ATOM 40 O ILE A 4 -30.428 19.008 3.451 1.00 0.00 O ATOM 41 CB ILE A 4 -29.100 22.060 2.452 1.00 0.00 C ATOM 42 CG1 ILE A 4 -29.479 23.012 1.316 1.00 0.00 C ATOM 43 CG2 ILE A 4 -28.053 21.034 2.016 1.00 0.00 C ATOM 44 CD1 ILE A 4 -30.150 22.256 0.167 1.00 0.00 C ATOM 0 H ILE A 4 -30.868 22.258 4.847 1.00 0.00 H new ATOM 0 HA ILE A 4 -30.930 21.059 2.162 1.00 0.00 H new ATOM 0 HB ILE A 4 -28.650 22.663 3.241 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -30.153 23.782 1.692 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -28.587 23.520 0.950 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -27.182 21.551 1.613 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -27.753 20.433 2.874 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -28.476 20.385 1.249 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -30.409 22.956 -0.627 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -29.465 21.503 -0.222 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -31.055 21.769 0.531 1.00 0.00 H new ATOM 56 N VAL A 5 -29.305 20.306 4.924 1.00 0.00 N ATOM 57 CA VAL A 5 -28.930 19.198 5.785 1.00 0.00 C ATOM 58 C VAL A 5 -30.134 18.273 5.971 1.00 0.00 C ATOM 59 O VAL A 5 -30.071 17.090 5.639 1.00 0.00 O ATOM 60 CB VAL A 5 -28.373 19.728 7.108 1.00 0.00 C ATOM 61 CG1 VAL A 5 -28.229 18.601 8.133 1.00 0.00 C ATOM 62 CG2 VAL A 5 -27.039 20.446 6.892 1.00 0.00 C ATOM 0 H VAL A 5 -28.972 21.219 5.235 1.00 0.00 H new ATOM 0 HA VAL A 5 -28.135 18.610 5.326 1.00 0.00 H new ATOM 0 HB VAL A 5 -29.084 20.453 7.505 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -27.831 19.005 9.064 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -29.205 18.152 8.320 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -27.548 17.842 7.746 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -26.665 20.813 7.848 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -26.317 19.751 6.462 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -27.184 21.286 6.212 1.00 0.00 H new ATOM 72 N HIS A 6 -31.204 18.846 6.503 1.00 0.00 N ATOM 73 CA HIS A 6 -32.421 18.088 6.738 1.00 0.00 C ATOM 74 C HIS A 6 -32.716 17.203 5.525 1.00 0.00 C ATOM 75 O HIS A 6 -32.861 15.988 5.659 1.00 0.00 O ATOM 76 CB HIS A 6 -33.583 19.020 7.088 1.00 0.00 C ATOM 77 CG HIS A 6 -34.742 18.329 7.765 1.00 0.00 C ATOM 78 ND1 HIS A 6 -34.627 17.702 8.993 1.00 0.00 N ATOM 79 CD2 HIS A 6 -36.039 18.173 7.373 1.00 0.00 C ATOM 80 CE1 HIS A 6 -35.808 17.194 9.316 1.00 0.00 C ATOM 81 NE2 HIS A 6 -36.682 17.487 8.310 1.00 0.00 N ATOM 0 H HIS A 6 -31.253 19.827 6.778 1.00 0.00 H new ATOM 0 HA HIS A 6 -32.285 17.433 7.599 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -33.216 19.813 7.739 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -33.940 19.497 6.175 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -36.470 18.545 6.455 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -36.038 16.645 10.217 1.00 0.00 H new ATOM 0 HE2 HIS A 6 -37.667 17.223 8.283 1.00 0.00 H new ATOM 90 N LEU A 7 -32.796 17.845 4.369 1.00 0.00 N ATOM 91 CA LEU A 7 -33.071 17.131 3.134 1.00 0.00 C ATOM 92 C LEU A 7 -32.096 15.960 2.999 1.00 0.00 C ATOM 93 O LEU A 7 -32.513 14.805 2.929 1.00 0.00 O ATOM 94 CB LEU A 7 -33.047 18.092 1.943 1.00 0.00 C ATOM 95 CG LEU A 7 -33.352 17.474 0.577 1.00 0.00 C ATOM 96 CD1 LEU A 7 -34.174 18.432 -0.287 1.00 0.00 C ATOM 97 CD2 LEU A 7 -32.066 17.030 -0.123 1.00 0.00 C ATOM 0 H LEU A 7 -32.675 18.852 4.262 1.00 0.00 H new ATOM 0 HA LEU A 7 -34.076 16.709 3.153 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -33.768 18.888 2.129 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -32.063 18.558 1.897 1.00 0.00 H new ATOM 0 HG LEU A 7 -33.958 16.582 0.733 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -34.377 17.968 -1.252 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -35.116 18.656 0.213 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -33.615 19.356 -0.438 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -32.311 16.594 -1.092 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -31.414 17.892 -0.267 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -31.556 16.287 0.490 1.00 0.00 H new ATOM 109 N CYS A 8 -30.815 16.298 2.966 1.00 0.00 N ATOM 110 CA CYS A 8 -29.778 15.289 2.840 1.00 0.00 C ATOM 111 C CYS A 8 -29.984 14.248 3.942 1.00 0.00 C ATOM 112 O CYS A 8 -29.637 13.080 3.770 1.00 0.00 O ATOM 113 CB CYS A 8 -28.379 15.907 2.894 1.00 0.00 C ATOM 114 SG CYS A 8 -27.174 14.798 2.076 1.00 0.00 S ATOM 0 H CYS A 8 -30.472 17.257 3.024 1.00 0.00 H new ATOM 0 HA CYS A 8 -29.854 14.806 1.866 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -28.383 16.880 2.402 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -28.086 16.075 3.930 1.00 0.00 H new ATOM 0 HG CYS A 8 -25.990 15.332 2.125 1.00 0.00 H new ATOM 120 N ALA A 9 -30.549 14.708 5.049 1.00 0.00 N ATOM 121 CA ALA A 9 -30.806 13.831 6.178 1.00 0.00 C ATOM 122 C ALA A 9 -31.730 12.695 5.736 1.00 0.00 C ATOM 123 O ALA A 9 -31.583 11.560 6.187 1.00 0.00 O ATOM 124 CB ALA A 9 -31.393 14.645 7.333 1.00 0.00 C ATOM 0 H ALA A 9 -30.836 15.677 5.188 1.00 0.00 H new ATOM 0 HA ALA A 9 -29.879 13.382 6.534 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -31.586 13.987 8.180 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -30.685 15.420 7.629 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -32.326 15.109 7.014 1.00 0.00 H new ATOM 130 N ILE A 10 -32.661 13.039 4.859 1.00 0.00 N ATOM 131 CA ILE A 10 -33.609 12.062 4.351 1.00 0.00 C ATOM 132 C ILE A 10 -32.946 11.246 3.239 1.00 0.00 C ATOM 133 O ILE A 10 -32.932 10.017 3.290 1.00 0.00 O ATOM 134 CB ILE A 10 -34.907 12.748 3.920 1.00 0.00 C ATOM 135 CG1 ILE A 10 -35.547 13.495 5.092 1.00 0.00 C ATOM 136 CG2 ILE A 10 -35.872 11.746 3.284 1.00 0.00 C ATOM 137 CD1 ILE A 10 -36.363 14.692 4.600 1.00 0.00 C ATOM 0 H ILE A 10 -32.779 13.981 4.487 1.00 0.00 H new ATOM 0 HA ILE A 10 -33.892 11.361 5.137 1.00 0.00 H new ATOM 0 HB ILE A 10 -34.665 13.489 3.159 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -36.191 12.817 5.652 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -34.771 13.836 5.777 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -36.786 12.260 2.987 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -35.406 11.298 2.406 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -36.113 10.965 4.005 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -36.807 15.205 5.453 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -35.711 15.380 4.062 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -37.153 14.345 3.934 1.00 0.00 H new ATOM 149 N SER A 11 -32.415 11.963 2.259 1.00 0.00 N ATOM 150 CA SER A 11 -31.753 11.320 1.137 1.00 0.00 C ATOM 151 C SER A 11 -30.413 10.733 1.585 1.00 0.00 C ATOM 152 O SER A 11 -29.357 11.163 1.124 1.00 0.00 O ATOM 153 CB SER A 11 -31.542 12.305 -0.015 1.00 0.00 C ATOM 154 OG SER A 11 -31.310 11.638 -1.253 1.00 0.00 O ATOM 0 H SER A 11 -32.430 12.982 2.219 1.00 0.00 H new ATOM 0 HA SER A 11 -32.393 10.514 0.779 1.00 0.00 H new ATOM 0 HB2 SER A 11 -32.418 12.947 -0.108 1.00 0.00 H new ATOM 0 HB3 SER A 11 -30.695 12.952 0.212 1.00 0.00 H new ATOM 0 HG SER A 11 -31.182 12.301 -1.963 1.00 0.00 H new ATOM 160 N LEU A 12 -30.500 9.760 2.480 1.00 0.00 N ATOM 161 CA LEU A 12 -29.307 9.109 2.996 1.00 0.00 C ATOM 162 C LEU A 12 -29.717 7.959 3.917 1.00 0.00 C ATOM 163 O LEU A 12 -29.507 6.792 3.590 1.00 0.00 O ATOM 164 CB LEU A 12 -28.385 10.132 3.662 1.00 0.00 C ATOM 165 CG LEU A 12 -27.277 9.559 4.549 1.00 0.00 C ATOM 166 CD1 LEU A 12 -26.056 9.166 3.716 1.00 0.00 C ATOM 167 CD2 LEU A 12 -26.916 10.532 5.673 1.00 0.00 C ATOM 0 H LEU A 12 -31.378 9.407 2.861 1.00 0.00 H new ATOM 0 HA LEU A 12 -28.727 8.674 2.182 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -27.922 10.737 2.882 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -28.996 10.803 4.266 1.00 0.00 H new ATOM 0 HG LEU A 12 -27.652 8.650 5.019 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -25.284 8.762 4.371 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -26.343 8.411 2.984 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -25.670 10.045 3.199 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -26.127 10.100 6.288 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -26.569 11.472 5.243 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -27.795 10.718 6.289 1.00 0.00 H new ATOM 179 N ASP A 13 -30.295 8.328 5.051 1.00 0.00 N ATOM 180 CA ASP A 13 -30.737 7.341 6.022 1.00 0.00 C ATOM 181 C ASP A 13 -31.579 6.278 5.315 1.00 0.00 C ATOM 182 O ASP A 13 -31.331 5.083 5.466 1.00 0.00 O ATOM 183 CB ASP A 13 -31.602 7.985 7.107 1.00 0.00 C ATOM 184 CG ASP A 13 -31.376 7.444 8.520 1.00 0.00 C ATOM 185 OD1 ASP A 13 -30.229 7.569 8.999 1.00 0.00 O ATOM 186 OD2 ASP A 13 -32.357 6.917 9.089 1.00 0.00 O ATOM 0 H ASP A 13 -30.467 9.297 5.319 1.00 0.00 H new ATOM 0 HA ASP A 13 -29.852 6.900 6.481 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -31.414 9.059 7.111 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -32.651 7.846 6.844 1.00 0.00 H new ATOM 191 N ARG A 14 -32.559 6.751 4.558 1.00 0.00 N ATOM 192 CA ARG A 14 -33.439 5.855 3.827 1.00 0.00 C ATOM 193 C ARG A 14 -32.643 4.685 3.247 1.00 0.00 C ATOM 194 O ARG A 14 -33.093 3.541 3.291 1.00 0.00 O ATOM 195 CB ARG A 14 -34.152 6.591 2.691 1.00 0.00 C ATOM 196 CG ARG A 14 -35.529 5.980 2.422 1.00 0.00 C ATOM 197 CD ARG A 14 -35.817 5.917 0.921 1.00 0.00 C ATOM 198 NE ARG A 14 -36.603 7.100 0.506 1.00 0.00 N ATOM 199 CZ ARG A 14 -37.937 7.187 0.600 1.00 0.00 C ATOM 200 NH1 ARG A 14 -38.642 6.161 1.096 1.00 0.00 N ATOM 201 NH2 ARG A 14 -38.566 8.301 0.199 1.00 0.00 N ATOM 0 H ARG A 14 -32.763 7.743 4.435 1.00 0.00 H new ATOM 0 HA ARG A 14 -34.185 5.479 4.527 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -34.261 7.645 2.948 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -33.546 6.545 1.786 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -35.575 4.977 2.847 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -36.297 6.573 2.919 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -34.881 5.879 0.364 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -36.366 5.005 0.686 1.00 0.00 H new ATOM 0 HE ARG A 14 -36.098 7.900 0.124 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -38.163 5.314 1.402 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -39.657 6.227 1.168 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -38.029 9.082 -0.178 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -39.581 8.367 0.271 1.00 0.00 H new ATOM 215 N TYR A 15 -31.473 5.011 2.718 1.00 0.00 N ATOM 216 CA TYR A 15 -30.610 4.000 2.130 1.00 0.00 C ATOM 217 C TYR A 15 -29.549 3.536 3.130 1.00 0.00 C ATOM 218 O TYR A 15 -28.363 3.493 2.807 1.00 0.00 O ATOM 219 CB TYR A 15 -29.916 4.675 0.945 1.00 0.00 C ATOM 220 CG TYR A 15 -30.870 5.420 0.008 1.00 0.00 C ATOM 221 CD1 TYR A 15 -31.563 4.728 -0.964 1.00 0.00 C ATOM 222 CD2 TYR A 15 -31.036 6.784 0.135 1.00 0.00 C ATOM 223 CE1 TYR A 15 -32.460 5.429 -1.845 1.00 0.00 C ATOM 224 CE2 TYR A 15 -31.933 7.485 -0.747 1.00 0.00 C ATOM 225 CZ TYR A 15 -32.601 6.773 -1.693 1.00 0.00 C ATOM 226 OH TYR A 15 -33.448 7.435 -2.526 1.00 0.00 O ATOM 0 H TYR A 15 -31.102 5.961 2.684 1.00 0.00 H new ATOM 0 HA TYR A 15 -31.190 3.126 1.833 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -29.173 5.377 1.324 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -29.378 3.919 0.373 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -31.432 3.661 -1.064 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -30.493 7.326 0.896 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -33.009 4.899 -2.610 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -32.072 8.552 -0.659 1.00 0.00 H new ATOM 0 HH TYR A 15 -33.449 8.389 -2.301 1.00 0.00 H new ATOM 236 N TRP A 16 -30.014 3.201 4.325 1.00 0.00 N ATOM 237 CA TRP A 16 -29.119 2.742 5.374 1.00 0.00 C ATOM 238 C TRP A 16 -29.503 1.304 5.726 1.00 0.00 C ATOM 239 O TRP A 16 -28.655 0.413 5.720 1.00 0.00 O ATOM 240 CB TRP A 16 -29.160 3.684 6.579 1.00 0.00 C ATOM 241 CG TRP A 16 -28.313 3.214 7.764 1.00 0.00 C ATOM 242 CD1 TRP A 16 -28.704 3.017 9.031 1.00 0.00 C ATOM 243 CD2 TRP A 16 -26.907 2.889 7.741 1.00 0.00 C ATOM 244 NE1 TRP A 16 -27.657 2.590 9.822 1.00 0.00 N ATOM 245 CE2 TRP A 16 -26.530 2.510 9.013 1.00 0.00 C ATOM 246 CE3 TRP A 16 -25.985 2.915 6.680 1.00 0.00 C ATOM 247 CZ2 TRP A 16 -25.224 2.128 9.344 1.00 0.00 C ATOM 248 CZ3 TRP A 16 -24.684 2.530 7.027 1.00 0.00 C ATOM 249 CH2 TRP A 16 -24.288 2.146 8.303 1.00 0.00 C ATOM 0 H TRP A 16 -30.998 3.238 4.590 1.00 0.00 H new ATOM 0 HA TRP A 16 -28.084 2.752 5.031 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -28.816 4.671 6.268 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -30.194 3.795 6.906 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -29.711 3.173 9.388 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -27.702 2.373 10.818 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -26.258 3.209 5.677 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -24.954 1.835 10.348 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -23.936 2.532 6.248 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -23.263 1.863 8.490 1.00 0.00 H new ATOM 260 N SER A 17 -30.781 1.122 6.024 1.00 0.00 N ATOM 261 CA SER A 17 -31.286 -0.194 6.378 1.00 0.00 C ATOM 262 C SER A 17 -31.164 -1.141 5.182 1.00 0.00 C ATOM 263 O SER A 17 -30.581 -2.218 5.296 1.00 0.00 O ATOM 264 CB SER A 17 -32.741 -0.117 6.848 1.00 0.00 C ATOM 265 OG SER A 17 -33.242 -1.391 7.242 1.00 0.00 O ATOM 0 H SER A 17 -31.482 1.863 6.028 1.00 0.00 H new ATOM 0 HA SER A 17 -30.686 -0.581 7.202 1.00 0.00 H new ATOM 0 HB2 SER A 17 -32.815 0.577 7.685 1.00 0.00 H new ATOM 0 HB3 SER A 17 -33.361 0.284 6.046 1.00 0.00 H new ATOM 0 HG SER A 17 -34.172 -1.300 7.537 1.00 0.00 H new ATOM 271 N ILE A 18 -31.724 -0.704 4.063 1.00 0.00 N ATOM 272 CA ILE A 18 -31.685 -1.500 2.848 1.00 0.00 C ATOM 273 C ILE A 18 -30.263 -2.022 2.631 1.00 0.00 C ATOM 274 O ILE A 18 -30.059 -3.222 2.453 1.00 0.00 O ATOM 275 CB ILE A 18 -32.233 -0.698 1.666 1.00 0.00 C ATOM 276 CG1 ILE A 18 -33.700 -0.326 1.889 1.00 0.00 C ATOM 277 CG2 ILE A 18 -32.027 -1.452 0.350 1.00 0.00 C ATOM 278 CD1 ILE A 18 -34.081 0.913 1.076 1.00 0.00 C ATOM 0 H ILE A 18 -32.207 0.190 3.973 1.00 0.00 H new ATOM 0 HA ILE A 18 -32.334 -2.371 2.941 1.00 0.00 H new ATOM 0 HB ILE A 18 -31.672 0.234 1.595 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -34.338 -1.162 1.605 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -33.874 -0.138 2.948 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -32.425 -0.860 -0.474 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -30.962 -1.624 0.192 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -32.547 -2.409 0.394 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -35.129 1.156 1.253 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -33.457 1.754 1.380 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -33.929 0.713 0.015 1.00 0.00 H new ATOM 290 N THR A 19 -29.317 -1.095 2.652 1.00 0.00 N ATOM 291 CA THR A 19 -27.920 -1.447 2.459 1.00 0.00 C ATOM 292 C THR A 19 -27.456 -2.408 3.555 1.00 0.00 C ATOM 293 O THR A 19 -26.671 -3.318 3.296 1.00 0.00 O ATOM 294 CB THR A 19 -27.109 -0.150 2.405 1.00 0.00 C ATOM 295 OG1 THR A 19 -27.686 0.663 3.423 1.00 0.00 O ATOM 296 CG2 THR A 19 -27.351 0.638 1.116 1.00 0.00 C ATOM 0 H THR A 19 -29.490 -0.101 2.800 1.00 0.00 H new ATOM 0 HA THR A 19 -27.772 -1.979 1.519 1.00 0.00 H new ATOM 0 HB THR A 19 -26.048 -0.381 2.495 1.00 0.00 H new ATOM 0 HG1 THR A 19 -27.641 0.193 4.282 1.00 0.00 H new ATOM 0 HG21 THR A 19 -26.752 1.549 1.128 1.00 0.00 H new ATOM 0 HG22 THR A 19 -27.067 0.029 0.258 1.00 0.00 H new ATOM 0 HG23 THR A 19 -28.407 0.899 1.042 1.00 0.00 H new ATOM 304 N GLN A 20 -27.962 -2.172 4.757 1.00 0.00 N ATOM 305 CA GLN A 20 -27.609 -3.006 5.894 1.00 0.00 C ATOM 306 C GLN A 20 -27.525 -4.474 5.470 1.00 0.00 C ATOM 307 O GLN A 20 -26.495 -5.120 5.658 1.00 0.00 O ATOM 308 CB GLN A 20 -28.607 -2.823 7.039 1.00 0.00 C ATOM 309 CG GLN A 20 -27.956 -3.130 8.389 1.00 0.00 C ATOM 310 CD GLN A 20 -28.369 -4.514 8.894 1.00 0.00 C ATOM 311 OE1 GLN A 20 -28.354 -5.497 8.172 1.00 0.00 O ATOM 312 NE2 GLN A 20 -28.737 -4.535 10.172 1.00 0.00 N ATOM 0 H GLN A 20 -28.613 -1.416 4.968 1.00 0.00 H new ATOM 0 HA GLN A 20 -26.629 -2.696 6.257 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -28.984 -1.800 7.037 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -29.464 -3.479 6.887 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -26.871 -3.083 8.293 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -28.245 -2.372 9.117 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -28.726 -3.675 10.720 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -29.030 -5.411 10.604 1.00 0.00 H new ATOM 321 N ALA A 21 -28.621 -4.957 4.904 1.00 0.00 N ATOM 322 CA ALA A 21 -28.684 -6.337 4.452 1.00 0.00 C ATOM 323 C ALA A 21 -27.539 -6.600 3.471 1.00 0.00 C ATOM 324 O ALA A 21 -26.865 -7.625 3.559 1.00 0.00 O ATOM 325 CB ALA A 21 -30.056 -6.609 3.832 1.00 0.00 C ATOM 0 H ALA A 21 -29.473 -4.418 4.748 1.00 0.00 H new ATOM 0 HA ALA A 21 -28.564 -7.022 5.291 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -30.103 -7.644 3.493 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -30.833 -6.435 4.577 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -30.211 -5.942 2.984 1.00 0.00 H new ATOM 331 N ILE A 22 -27.354 -5.656 2.560 1.00 0.00 N ATOM 332 CA ILE A 22 -26.303 -5.773 1.564 1.00 0.00 C ATOM 333 C ILE A 22 -24.950 -5.894 2.269 1.00 0.00 C ATOM 334 O ILE A 22 -24.178 -6.809 1.986 1.00 0.00 O ATOM 335 CB ILE A 22 -26.376 -4.614 0.569 1.00 0.00 C ATOM 336 CG1 ILE A 22 -27.751 -4.550 -0.099 1.00 0.00 C ATOM 337 CG2 ILE A 22 -25.244 -4.699 -0.457 1.00 0.00 C ATOM 338 CD1 ILE A 22 -28.117 -5.895 -0.730 1.00 0.00 C ATOM 0 H ILE A 22 -27.914 -4.807 2.491 1.00 0.00 H new ATOM 0 HA ILE A 22 -26.438 -6.679 0.973 1.00 0.00 H new ATOM 0 HB ILE A 22 -26.242 -3.683 1.120 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -28.505 -4.273 0.638 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -27.752 -3.773 -0.864 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -25.320 -3.863 -1.152 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -24.284 -4.658 0.057 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -25.321 -5.637 -1.007 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -29.099 -5.822 -1.198 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -27.374 -6.157 -1.484 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -28.139 -6.665 0.041 1.00 0.00 H new ATOM 350 N GLU A 23 -24.704 -4.958 3.173 1.00 0.00 N ATOM 351 CA GLU A 23 -23.458 -4.948 3.921 1.00 0.00 C ATOM 352 C GLU A 23 -23.346 -6.208 4.781 1.00 0.00 C ATOM 353 O GLU A 23 -22.243 -6.636 5.121 1.00 0.00 O ATOM 354 CB GLU A 23 -23.343 -3.686 4.778 1.00 0.00 C ATOM 355 CG GLU A 23 -22.043 -3.689 5.586 1.00 0.00 C ATOM 356 CD GLU A 23 -22.329 -3.810 7.084 1.00 0.00 C ATOM 357 OE1 GLU A 23 -22.667 -4.936 7.508 1.00 0.00 O ATOM 358 OE2 GLU A 23 -22.202 -2.774 7.771 1.00 0.00 O ATOM 0 H GLU A 23 -25.347 -4.200 3.405 1.00 0.00 H new ATOM 0 HA GLU A 23 -22.630 -4.941 3.212 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -23.376 -2.804 4.139 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -24.196 -3.622 5.454 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -21.413 -4.518 5.264 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -21.487 -2.772 5.391 1.00 0.00 H new ATOM 365 N TYR A 24 -24.501 -6.767 5.110 1.00 0.00 N ATOM 366 CA TYR A 24 -24.546 -7.970 5.924 1.00 0.00 C ATOM 367 C TYR A 24 -23.776 -9.112 5.259 1.00 0.00 C ATOM 368 O TYR A 24 -23.091 -9.879 5.933 1.00 0.00 O ATOM 369 CB TYR A 24 -26.023 -8.356 6.024 1.00 0.00 C ATOM 370 CG TYR A 24 -26.391 -9.076 7.323 1.00 0.00 C ATOM 371 CD1 TYR A 24 -26.383 -8.389 8.519 1.00 0.00 C ATOM 372 CD2 TYR A 24 -26.732 -10.413 7.298 1.00 0.00 C ATOM 373 CE1 TYR A 24 -26.729 -9.066 9.742 1.00 0.00 C ATOM 374 CE2 TYR A 24 -27.079 -11.091 8.520 1.00 0.00 C ATOM 375 CZ TYR A 24 -27.060 -10.384 9.682 1.00 0.00 C ATOM 376 OH TYR A 24 -27.388 -11.024 10.836 1.00 0.00 O ATOM 0 H TYR A 24 -25.413 -6.409 4.828 1.00 0.00 H new ATOM 0 HA TYR A 24 -24.094 -7.790 6.899 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -26.630 -7.455 5.935 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -26.278 -8.997 5.180 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -26.117 -7.342 8.538 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -26.739 -10.951 6.362 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -26.726 -8.539 10.685 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -27.348 -12.137 8.514 1.00 0.00 H new ATOM 0 HH TYR A 24 -27.603 -11.960 10.641 1.00 0.00 H new ATOM 386 N ASN A 25 -23.914 -9.188 3.943 1.00 0.00 N ATOM 387 CA ASN A 25 -23.240 -10.224 3.179 1.00 0.00 C ATOM 388 C ASN A 25 -22.605 -9.601 1.934 1.00 0.00 C ATOM 389 O ASN A 25 -23.086 -9.804 0.820 1.00 0.00 O ATOM 390 CB ASN A 25 -24.226 -11.299 2.719 1.00 0.00 C ATOM 391 CG ASN A 25 -24.407 -12.374 3.793 1.00 0.00 C ATOM 392 OD1 ASN A 25 -25.474 -12.553 4.355 1.00 0.00 O ATOM 393 ND2 ASN A 25 -23.306 -13.076 4.046 1.00 0.00 N ATOM 0 H ASN A 25 -24.482 -8.549 3.387 1.00 0.00 H new ATOM 0 HA ASN A 25 -22.485 -10.679 3.820 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -25.189 -10.841 2.492 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -23.866 -11.757 1.798 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -23.323 -13.816 4.748 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -22.445 -12.874 3.538 1.00 0.00 H new ATOM 400 N LEU A 26 -21.534 -8.856 2.165 1.00 0.00 N ATOM 401 CA LEU A 26 -20.828 -8.202 1.076 1.00 0.00 C ATOM 402 C LEU A 26 -19.415 -8.778 0.972 1.00 0.00 C ATOM 403 O LEU A 26 -19.022 -9.283 -0.079 1.00 0.00 O ATOM 404 CB LEU A 26 -20.862 -6.682 1.251 1.00 0.00 C ATOM 405 CG LEU A 26 -20.336 -5.860 0.074 1.00 0.00 C ATOM 406 CD1 LEU A 26 -21.114 -4.550 -0.071 1.00 0.00 C ATOM 407 CD2 LEU A 26 -18.830 -5.620 0.201 1.00 0.00 C ATOM 0 H LEU A 26 -21.138 -8.691 3.090 1.00 0.00 H new ATOM 0 HA LEU A 26 -21.324 -8.401 0.126 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -21.891 -6.382 1.447 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -20.281 -6.425 2.137 1.00 0.00 H new ATOM 0 HG LEU A 26 -20.495 -6.433 -0.840 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -20.720 -3.984 -0.915 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -22.168 -4.770 -0.242 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -21.009 -3.962 0.841 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -18.482 -5.033 -0.649 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -18.624 -5.078 1.124 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -18.309 -6.577 0.218 1.00 0.00 H new ATOM 419 N LYS A 27 -18.688 -8.683 2.076 1.00 0.00 N ATOM 420 CA LYS A 27 -17.327 -9.188 2.122 1.00 0.00 C ATOM 421 C LYS A 27 -17.333 -10.606 2.695 1.00 0.00 C ATOM 422 O LYS A 27 -16.805 -10.843 3.781 1.00 0.00 O ATOM 423 CB LYS A 27 -16.422 -8.219 2.886 1.00 0.00 C ATOM 424 CG LYS A 27 -15.381 -7.592 1.955 1.00 0.00 C ATOM 425 CD LYS A 27 -14.681 -6.412 2.633 1.00 0.00 C ATOM 426 CE LYS A 27 -13.468 -6.884 3.437 1.00 0.00 C ATOM 427 NZ LYS A 27 -12.227 -6.727 2.645 1.00 0.00 N ATOM 0 H LYS A 27 -19.017 -8.263 2.946 1.00 0.00 H new ATOM 0 HA LYS A 27 -16.910 -9.252 1.117 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -17.026 -7.435 3.343 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -15.919 -8.747 3.696 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -14.644 -8.342 1.670 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -15.864 -7.255 1.038 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -14.364 -5.691 1.880 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -15.381 -5.899 3.292 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -13.392 -6.311 4.361 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -13.596 -7.929 3.720 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -11.414 -7.052 3.206 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -12.296 -7.293 1.775 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -12.098 -5.725 2.397 1.00 0.00 H new