USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 202 hydrogens (2 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 HIS :FLIP no HE2:sc= -1.63! C(o=-3.5!,f=-1.6!) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 153:sc= -0.0567 (180deg=-0.469) USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= -4.66! C(o=-4.7!,f=-8.3!) USER MOD Single : A 24 LYS NZ :NH3+ 160:sc= -0.019 (180deg=-0.152) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -14.581 -9.281 -10.840 1.00 0.00 N ATOM 2 CA GLY A 1 -13.598 -8.284 -11.353 1.00 0.00 C ATOM 3 C GLY A 1 -13.316 -7.244 -10.273 1.00 0.00 C ATOM 4 O GLY A 1 -12.164 -7.009 -9.910 1.00 0.00 O ATOM 0 H1 GLY A 1 -14.773 -9.990 -11.576 1.00 0.00 H new ATOM 0 H2 GLY A 1 -14.191 -9.752 -9.999 1.00 0.00 H new ATOM 0 H3 GLY A 1 -15.466 -8.797 -10.586 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -12.673 -8.784 -11.641 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -13.990 -7.798 -12.247 1.00 0.00 H new ATOM 10 N VAL A 2 -14.377 -6.625 -9.765 1.00 0.00 N ATOM 11 CA VAL A 2 -14.231 -5.610 -8.727 1.00 0.00 C ATOM 12 C VAL A 2 -13.529 -6.191 -7.503 1.00 0.00 C ATOM 13 O VAL A 2 -12.778 -5.495 -6.818 1.00 0.00 O ATOM 14 CB VAL A 2 -15.606 -5.076 -8.323 1.00 0.00 C ATOM 15 CG1 VAL A 2 -15.437 -3.822 -7.463 1.00 0.00 C ATOM 16 CG2 VAL A 2 -16.404 -4.727 -9.581 1.00 0.00 C ATOM 0 H VAL A 2 -15.339 -6.806 -10.052 1.00 0.00 H new ATOM 0 HA VAL A 2 -13.627 -4.795 -9.125 1.00 0.00 H new ATOM 0 HB VAL A 2 -16.138 -5.837 -7.752 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -16.418 -3.443 -7.176 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -14.867 -4.069 -6.567 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -14.905 -3.059 -8.032 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -17.385 -4.346 -9.296 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -15.871 -3.966 -10.151 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -16.526 -5.620 -10.194 1.00 0.00 H new ATOM 26 N VAL A 3 -13.775 -7.469 -7.235 1.00 0.00 N ATOM 27 CA VAL A 3 -13.160 -8.130 -6.091 1.00 0.00 C ATOM 28 C VAL A 3 -11.639 -8.125 -6.223 1.00 0.00 C ATOM 29 O VAL A 3 -10.929 -7.691 -5.317 1.00 0.00 O ATOM 30 CB VAL A 3 -13.661 -9.572 -5.989 1.00 0.00 C ATOM 31 CG1 VAL A 3 -13.211 -10.177 -4.658 1.00 0.00 C ATOM 32 CG2 VAL A 3 -15.189 -9.585 -6.062 1.00 0.00 C ATOM 0 H VAL A 3 -14.391 -8.063 -7.790 1.00 0.00 H new ATOM 0 HA VAL A 3 -13.437 -7.585 -5.188 1.00 0.00 H new ATOM 0 HB VAL A 3 -13.251 -10.158 -6.811 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -13.568 -11.204 -4.586 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -12.122 -10.167 -4.603 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -13.621 -9.592 -3.835 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -15.548 -10.612 -5.990 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -15.598 -8.999 -5.239 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -15.512 -9.154 -7.010 1.00 0.00 H new ATOM 42 N ASP A 4 -11.148 -8.612 -7.356 1.00 0.00 N ATOM 43 CA ASP A 4 -9.711 -8.661 -7.594 1.00 0.00 C ATOM 44 C ASP A 4 -9.122 -7.253 -7.623 1.00 0.00 C ATOM 45 O ASP A 4 -8.117 -6.975 -6.971 1.00 0.00 O ATOM 46 CB ASP A 4 -9.430 -9.377 -8.922 1.00 0.00 C ATOM 47 CG ASP A 4 -9.323 -8.373 -10.068 1.00 0.00 C ATOM 48 OD1 ASP A 4 -10.216 -8.356 -10.899 1.00 0.00 O ATOM 49 OD2 ASP A 4 -8.350 -7.638 -10.096 1.00 0.00 O ATOM 0 H ASP A 4 -11.719 -8.976 -8.119 1.00 0.00 H new ATOM 0 HA ASP A 4 -9.240 -9.213 -6.781 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -8.504 -9.947 -8.844 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -10.227 -10.091 -9.131 1.00 0.00 H new ATOM 54 N ILE A 5 -9.754 -6.375 -8.391 1.00 0.00 N ATOM 55 CA ILE A 5 -9.288 -5.000 -8.513 1.00 0.00 C ATOM 56 C ILE A 5 -9.102 -4.355 -7.142 1.00 0.00 C ATOM 57 O ILE A 5 -8.273 -3.460 -6.978 1.00 0.00 O ATOM 58 CB ILE A 5 -10.298 -4.193 -9.326 1.00 0.00 C ATOM 59 CG1 ILE A 5 -10.474 -4.851 -10.707 1.00 0.00 C ATOM 60 CG2 ILE A 5 -9.809 -2.745 -9.459 1.00 0.00 C ATOM 61 CD1 ILE A 5 -9.759 -4.039 -11.780 1.00 0.00 C ATOM 0 H ILE A 5 -10.588 -6.590 -8.937 1.00 0.00 H new ATOM 0 HA ILE A 5 -8.322 -5.008 -9.018 1.00 0.00 H new ATOM 0 HB ILE A 5 -11.265 -4.180 -8.822 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -10.077 -5.866 -10.686 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -11.534 -4.928 -10.947 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -10.530 -2.169 -10.039 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -9.706 -2.303 -8.468 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -8.843 -2.732 -9.965 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -9.894 -4.519 -12.749 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -10.175 -3.032 -11.812 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -8.696 -3.985 -11.547 1.00 0.00 H new ATOM 73 N LEU A 6 -9.878 -4.809 -6.163 1.00 0.00 N ATOM 74 CA LEU A 6 -9.782 -4.258 -4.818 1.00 0.00 C ATOM 75 C LEU A 6 -8.384 -4.482 -4.244 1.00 0.00 C ATOM 76 O LEU A 6 -7.905 -3.695 -3.426 1.00 0.00 O ATOM 77 CB LEU A 6 -10.861 -4.897 -3.919 1.00 0.00 C ATOM 78 CG LEU A 6 -10.271 -6.035 -3.065 1.00 0.00 C ATOM 79 CD1 LEU A 6 -9.467 -5.459 -1.885 1.00 0.00 C ATOM 80 CD2 LEU A 6 -11.414 -6.902 -2.524 1.00 0.00 C ATOM 0 H LEU A 6 -10.572 -5.548 -6.274 1.00 0.00 H new ATOM 0 HA LEU A 6 -9.954 -3.182 -4.858 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -11.293 -4.137 -3.268 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -11.671 -5.285 -4.537 1.00 0.00 H new ATOM 0 HG LEU A 6 -9.606 -6.636 -3.685 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -9.057 -6.276 -1.291 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -8.653 -4.843 -2.266 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -10.122 -4.850 -1.261 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -11.003 -7.710 -1.918 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -12.076 -6.290 -1.911 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -11.977 -7.323 -3.357 1.00 0.00 H new ATOM 92 N LYS A 7 -7.734 -5.559 -4.676 1.00 0.00 N ATOM 93 CA LYS A 7 -6.395 -5.874 -4.197 1.00 0.00 C ATOM 94 C LYS A 7 -5.390 -4.846 -4.701 1.00 0.00 C ATOM 95 O LYS A 7 -4.504 -4.411 -3.967 1.00 0.00 O ATOM 96 CB LYS A 7 -6.009 -7.280 -4.670 1.00 0.00 C ATOM 97 CG LYS A 7 -5.366 -7.229 -6.062 1.00 0.00 C ATOM 98 CD LYS A 7 -5.503 -8.597 -6.730 1.00 0.00 C ATOM 99 CE LYS A 7 -4.819 -8.571 -8.097 1.00 0.00 C ATOM 100 NZ LYS A 7 -5.226 -9.771 -8.880 1.00 0.00 N ATOM 0 H LYS A 7 -8.111 -6.223 -5.352 1.00 0.00 H new ATOM 0 HA LYS A 7 -6.386 -5.845 -3.107 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -5.315 -7.730 -3.960 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -6.894 -7.916 -4.696 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.848 -6.464 -6.671 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -4.314 -6.955 -5.980 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -5.054 -9.366 -6.102 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -6.556 -8.853 -6.844 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -5.092 -7.663 -8.635 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -3.736 -8.555 -7.973 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -4.761 -9.753 -9.810 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -4.944 -10.631 -8.368 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -6.258 -9.768 -9.009 1.00 0.00 H new ATOM 114 N GLY A 8 -5.542 -4.468 -5.960 1.00 0.00 N ATOM 115 CA GLY A 8 -4.650 -3.492 -6.573 1.00 0.00 C ATOM 116 C GLY A 8 -4.730 -2.152 -5.849 1.00 0.00 C ATOM 117 O GLY A 8 -3.717 -1.480 -5.652 1.00 0.00 O ATOM 0 H GLY A 8 -6.273 -4.820 -6.578 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -3.625 -3.863 -6.547 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -4.915 -3.360 -7.622 1.00 0.00 H new ATOM 121 N ALA A 9 -5.940 -1.771 -5.455 1.00 0.00 N ATOM 122 CA ALA A 9 -6.142 -0.509 -4.753 1.00 0.00 C ATOM 123 C ALA A 9 -5.435 -0.526 -3.402 1.00 0.00 C ATOM 124 O ALA A 9 -4.731 0.418 -3.047 1.00 0.00 O ATOM 125 CB ALA A 9 -7.638 -0.262 -4.545 1.00 0.00 C ATOM 0 H ALA A 9 -6.790 -2.313 -5.608 1.00 0.00 H new ATOM 0 HA ALA A 9 -5.721 0.293 -5.359 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -7.781 0.682 -4.020 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -8.138 -0.219 -5.513 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -8.062 -1.074 -3.954 1.00 0.00 H new ATOM 131 N ALA A 10 -5.627 -1.607 -2.652 1.00 0.00 N ATOM 132 CA ALA A 10 -5.003 -1.734 -1.341 1.00 0.00 C ATOM 133 C ALA A 10 -3.494 -1.544 -1.445 1.00 0.00 C ATOM 134 O ALA A 10 -2.850 -1.079 -0.503 1.00 0.00 O ATOM 135 CB ALA A 10 -5.307 -3.113 -0.750 1.00 0.00 C ATOM 0 H ALA A 10 -6.205 -2.401 -2.927 1.00 0.00 H new ATOM 0 HA ALA A 10 -5.410 -0.961 -0.689 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.837 -3.201 0.230 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -6.385 -3.235 -0.648 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.915 -3.886 -1.411 1.00 0.00 H new ATOM 141 N LYS A 11 -2.934 -1.904 -2.595 1.00 0.00 N ATOM 142 CA LYS A 11 -1.499 -1.766 -2.810 1.00 0.00 C ATOM 143 C LYS A 11 -1.124 -0.298 -2.993 1.00 0.00 C ATOM 144 O LYS A 11 -0.065 0.142 -2.546 1.00 0.00 O ATOM 145 CB LYS A 11 -1.076 -2.568 -4.046 1.00 0.00 C ATOM 146 CG LYS A 11 0.405 -2.942 -3.937 1.00 0.00 C ATOM 147 CD LYS A 11 0.893 -3.494 -5.277 1.00 0.00 C ATOM 148 CE LYS A 11 2.250 -4.172 -5.085 1.00 0.00 C ATOM 149 NZ LYS A 11 2.878 -4.413 -6.417 1.00 0.00 N ATOM 0 H LYS A 11 -3.448 -2.291 -3.387 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.978 -2.153 -1.934 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.683 -3.469 -4.132 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.247 -1.981 -4.948 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.992 -2.067 -3.657 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.546 -3.685 -3.152 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.171 -4.208 -5.673 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.977 -2.688 -6.006 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.899 -3.545 -4.473 1.00 0.00 H new ATOM 0 HE3 LYS A 11 2.125 -5.116 -4.554 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 3.801 -4.874 -6.287 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.261 -5.027 -6.986 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 3.010 -3.506 -6.908 1.00 0.00 H new ATOM 163 N ASP A 12 -1.999 0.454 -3.654 1.00 0.00 N ATOM 164 CA ASP A 12 -1.748 1.872 -3.892 1.00 0.00 C ATOM 165 C ASP A 12 -1.530 2.607 -2.573 1.00 0.00 C ATOM 166 O ASP A 12 -0.538 3.317 -2.406 1.00 0.00 O ATOM 167 CB ASP A 12 -2.928 2.495 -4.639 1.00 0.00 C ATOM 168 CG ASP A 12 -2.544 3.877 -5.158 1.00 0.00 C ATOM 169 OD1 ASP A 12 -2.000 4.648 -4.386 1.00 0.00 O ATOM 170 OD2 ASP A 12 -2.799 4.143 -6.322 1.00 0.00 O ATOM 0 H ASP A 12 -2.881 0.109 -4.032 1.00 0.00 H new ATOM 0 HA ASP A 12 -0.847 1.965 -4.499 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -3.223 1.854 -5.470 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -3.789 2.573 -3.975 1.00 0.00 H new ATOM 175 N ILE A 13 -2.459 2.433 -1.639 1.00 0.00 N ATOM 176 CA ILE A 13 -2.349 3.089 -0.340 1.00 0.00 C ATOM 177 C ILE A 13 -1.275 2.412 0.507 1.00 0.00 C ATOM 178 O ILE A 13 -0.369 3.070 1.018 1.00 0.00 O ATOM 179 CB ILE A 13 -3.691 3.036 0.398 1.00 0.00 C ATOM 180 CG1 ILE A 13 -4.733 3.885 -0.352 1.00 0.00 C ATOM 181 CG2 ILE A 13 -3.510 3.585 1.816 1.00 0.00 C ATOM 182 CD1 ILE A 13 -5.570 2.988 -1.268 1.00 0.00 C ATOM 0 H ILE A 13 -3.288 1.850 -1.754 1.00 0.00 H new ATOM 0 HA ILE A 13 -2.071 4.130 -0.504 1.00 0.00 H new ATOM 0 HB ILE A 13 -4.037 2.004 0.445 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -5.380 4.397 0.361 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -4.233 4.655 -0.940 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -4.463 3.549 2.344 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -2.776 2.981 2.349 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -3.162 4.617 1.765 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -6.306 3.594 -1.797 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -4.918 2.497 -1.990 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -6.082 2.234 -0.670 1.00 0.00 H new ATOM 194 N ALA A 14 -1.382 1.096 0.650 1.00 0.00 N ATOM 195 CA ALA A 14 -0.414 0.343 1.439 1.00 0.00 C ATOM 196 C ALA A 14 1.007 0.675 0.998 1.00 0.00 C ATOM 197 O ALA A 14 1.920 0.761 1.819 1.00 0.00 O ATOM 198 CB ALA A 14 -0.662 -1.158 1.277 1.00 0.00 C ATOM 0 H ALA A 14 -2.123 0.532 0.234 1.00 0.00 H new ATOM 0 HA ALA A 14 -0.533 0.619 2.487 1.00 0.00 H new ATOM 0 HB1 ALA A 14 0.065 -1.713 1.870 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -1.668 -1.399 1.619 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -0.560 -1.432 0.227 1.00 0.00 H new ATOM 204 N GLY A 15 1.186 0.862 -0.305 1.00 0.00 N ATOM 205 CA GLY A 15 2.501 1.185 -0.847 1.00 0.00 C ATOM 206 C GLY A 15 3.130 2.355 -0.097 1.00 0.00 C ATOM 207 O GLY A 15 4.352 2.442 0.023 1.00 0.00 O ATOM 0 H GLY A 15 0.443 0.796 -1.001 1.00 0.00 H new ATOM 0 HA2 GLY A 15 3.151 0.313 -0.778 1.00 0.00 H new ATOM 0 HA3 GLY A 15 2.411 1.433 -1.905 1.00 0.00 H new ATOM 211 N HIS A 16 2.289 3.254 0.406 1.00 0.00 N ATOM 212 CA HIS A 16 2.778 4.415 1.142 1.00 0.00 C ATOM 213 C HIS A 16 3.420 3.980 2.458 1.00 0.00 C ATOM 214 O HIS A 16 4.441 4.527 2.873 1.00 0.00 O ATOM 215 CB HIS A 16 1.618 5.392 1.409 1.00 0.00 C ATOM 216 CG HIS A 16 1.216 5.347 2.861 1.00 0.00 C ATOM 217 ND1 HIS A 16 0.584 4.386 3.611 1.00 0.00 N flip ATOM 218 CD2 HIS A 16 1.467 6.399 3.729 1.00 0.00 C flip ATOM 219 CE1 HIS A 16 0.442 4.832 4.922 1.00 0.00 C flip ATOM 220 NE2 HIS A 16 0.991 6.049 4.938 1.00 0.00 N flip ATOM 0 H HIS A 16 1.274 3.202 0.319 1.00 0.00 H new ATOM 0 HA HIS A 16 3.534 4.920 0.541 1.00 0.00 H new ATOM 0 HB2 HIS A 16 1.918 6.405 1.139 1.00 0.00 H new ATOM 0 HB3 HIS A 16 0.765 5.134 0.781 1.00 0.00 H new ATOM 0 HD1 HIS A 16 0.267 3.482 3.261 1.00 0.00 H new ATOM 0 HD2 HIS A 16 1.955 7.330 3.480 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -0.014 4.307 5.748 1.00 0.00 H new ATOM 228 N LEU A 17 2.810 2.996 3.109 1.00 0.00 N ATOM 229 CA LEU A 17 3.325 2.497 4.378 1.00 0.00 C ATOM 230 C LEU A 17 4.819 2.207 4.273 1.00 0.00 C ATOM 231 O LEU A 17 5.564 2.384 5.237 1.00 0.00 O ATOM 232 CB LEU A 17 2.582 1.219 4.776 1.00 0.00 C ATOM 233 CG LEU A 17 2.851 0.901 6.254 1.00 0.00 C ATOM 234 CD1 LEU A 17 1.824 1.620 7.135 1.00 0.00 C ATOM 235 CD2 LEU A 17 2.741 -0.609 6.482 1.00 0.00 C ATOM 0 H LEU A 17 1.964 2.531 2.781 1.00 0.00 H new ATOM 0 HA LEU A 17 3.167 3.261 5.139 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.512 1.343 4.610 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.908 0.388 4.150 1.00 0.00 H new ATOM 0 HG LEU A 17 3.854 1.240 6.515 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.019 1.391 8.183 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.900 2.696 6.979 1.00 0.00 H new ATOM 0 HD13 LEU A 17 0.821 1.285 6.871 1.00 0.00 H new ATOM 0 HD21 LEU A 17 2.932 -0.833 7.531 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.739 -0.945 6.216 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.474 -1.125 5.861 1.00 0.00 H new ATOM 247 N ALA A 18 5.251 1.765 3.097 1.00 0.00 N ATOM 248 CA ALA A 18 6.660 1.454 2.880 1.00 0.00 C ATOM 249 C ALA A 18 7.524 2.689 3.119 1.00 0.00 C ATOM 250 O ALA A 18 8.646 2.587 3.615 1.00 0.00 O ATOM 251 CB ALA A 18 6.870 0.951 1.451 1.00 0.00 C ATOM 0 H ALA A 18 4.652 1.615 2.285 1.00 0.00 H new ATOM 0 HA ALA A 18 6.954 0.677 3.585 1.00 0.00 H new ATOM 0 HB1 ALA A 18 7.924 0.721 1.297 1.00 0.00 H new ATOM 0 HB2 ALA A 18 6.275 0.052 1.291 1.00 0.00 H new ATOM 0 HB3 ALA A 18 6.560 1.721 0.745 1.00 0.00 H new ATOM 257 N SER A 19 6.993 3.854 2.762 1.00 0.00 N ATOM 258 CA SER A 19 7.725 5.102 2.942 1.00 0.00 C ATOM 259 C SER A 19 8.056 5.323 4.414 1.00 0.00 C ATOM 260 O SER A 19 9.176 5.698 4.760 1.00 0.00 O ATOM 261 CB SER A 19 6.894 6.275 2.421 1.00 0.00 C ATOM 262 OG SER A 19 7.698 7.446 2.396 1.00 0.00 O ATOM 0 H SER A 19 6.066 3.960 2.350 1.00 0.00 H new ATOM 0 HA SER A 19 8.656 5.039 2.379 1.00 0.00 H new ATOM 0 HB2 SER A 19 6.521 6.055 1.421 1.00 0.00 H new ATOM 0 HB3 SER A 19 6.024 6.431 3.059 1.00 0.00 H new ATOM 0 HG SER A 19 7.168 8.199 2.061 1.00 0.00 H new ATOM 268 N LYS A 20 7.072 5.091 5.277 1.00 0.00 N ATOM 269 CA LYS A 20 7.271 5.269 6.711 1.00 0.00 C ATOM 270 C LYS A 20 8.389 4.357 7.213 1.00 0.00 C ATOM 271 O LYS A 20 9.246 4.779 7.989 1.00 0.00 O ATOM 272 CB LYS A 20 5.966 4.964 7.459 1.00 0.00 C ATOM 273 CG LYS A 20 5.545 6.178 8.301 1.00 0.00 C ATOM 274 CD LYS A 20 5.015 7.290 7.385 1.00 0.00 C ATOM 275 CE LYS A 20 3.505 7.125 7.189 1.00 0.00 C ATOM 276 NZ LYS A 20 2.800 7.466 8.456 1.00 0.00 N ATOM 0 H LYS A 20 6.137 4.782 5.012 1.00 0.00 H new ATOM 0 HA LYS A 20 7.558 6.303 6.899 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.179 4.715 6.747 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.101 4.094 8.102 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.776 5.886 9.016 1.00 0.00 H new ATOM 0 HG3 LYS A 20 6.394 6.544 8.878 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.230 8.266 7.821 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.522 7.252 6.421 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.159 7.772 6.383 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.275 6.100 6.897 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.839 7.799 8.240 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.746 6.622 9.061 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.323 8.215 8.953 1.00 0.00 H new ATOM 290 N VAL A 21 8.373 3.106 6.765 1.00 0.00 N ATOM 291 CA VAL A 21 9.390 2.145 7.175 1.00 0.00 C ATOM 292 C VAL A 21 10.770 2.587 6.695 1.00 0.00 C ATOM 293 O VAL A 21 11.757 2.469 7.421 1.00 0.00 O ATOM 294 CB VAL A 21 9.069 0.763 6.603 1.00 0.00 C ATOM 295 CG1 VAL A 21 10.066 -0.261 7.147 1.00 0.00 C ATOM 296 CG2 VAL A 21 7.651 0.358 7.013 1.00 0.00 C ATOM 0 H VAL A 21 7.672 2.736 6.123 1.00 0.00 H new ATOM 0 HA VAL A 21 9.394 2.094 8.264 1.00 0.00 H new ATOM 0 HB VAL A 21 9.139 0.797 5.516 1.00 0.00 H new ATOM 0 HG11 VAL A 21 9.836 -1.245 6.739 1.00 0.00 H new ATOM 0 HG12 VAL A 21 11.077 0.025 6.856 1.00 0.00 H new ATOM 0 HG13 VAL A 21 9.997 -0.294 8.234 1.00 0.00 H new ATOM 0 HG21 VAL A 21 7.422 -0.627 6.606 1.00 0.00 H new ATOM 0 HG22 VAL A 21 7.582 0.326 8.100 1.00 0.00 H new ATOM 0 HG23 VAL A 21 6.938 1.086 6.625 1.00 0.00 H new ATOM 306 N MET A 22 10.832 3.093 5.467 1.00 0.00 N ATOM 307 CA MET A 22 12.098 3.547 4.903 1.00 0.00 C ATOM 308 C MET A 22 12.684 4.673 5.747 1.00 0.00 C ATOM 309 O MET A 22 13.867 4.658 6.089 1.00 0.00 O ATOM 310 CB MET A 22 11.878 4.041 3.468 1.00 0.00 C ATOM 311 CG MET A 22 13.124 3.760 2.624 1.00 0.00 C ATOM 312 SD MET A 22 12.882 4.421 0.957 1.00 0.00 S ATOM 313 CE MET A 22 14.255 3.549 0.163 1.00 0.00 C ATOM 0 H MET A 22 10.028 3.198 4.848 1.00 0.00 H new ATOM 0 HA MET A 22 12.797 2.711 4.898 1.00 0.00 H new ATOM 0 HB2 MET A 22 11.012 3.543 3.031 1.00 0.00 H new ATOM 0 HB3 MET A 22 11.663 5.110 3.471 1.00 0.00 H new ATOM 0 HG2 MET A 22 14.000 4.217 3.085 1.00 0.00 H new ATOM 0 HG3 MET A 22 13.311 2.687 2.578 1.00 0.00 H new ATOM 0 HE1 MET A 22 14.293 3.815 -0.893 1.00 0.00 H new ATOM 0 HE2 MET A 22 15.192 3.832 0.643 1.00 0.00 H new ATOM 0 HE3 MET A 22 14.108 2.473 0.261 1.00 0.00 H new ATOM 323 N ASN A 23 11.847 5.650 6.077 1.00 0.00 N ATOM 324 CA ASN A 23 12.282 6.782 6.878 1.00 0.00 C ATOM 325 C ASN A 23 12.703 6.326 8.274 1.00 0.00 C ATOM 326 O ASN A 23 13.670 6.835 8.839 1.00 0.00 O ATOM 327 CB ASN A 23 11.141 7.805 6.969 1.00 0.00 C ATOM 328 CG ASN A 23 10.369 7.640 8.277 1.00 0.00 C ATOM 329 OD1 ASN A 23 9.249 7.129 8.277 1.00 0.00 O ATOM 330 ND2 ASN A 23 10.904 8.044 9.396 1.00 0.00 N ATOM 0 H ASN A 23 10.865 5.679 5.801 1.00 0.00 H new ATOM 0 HA ASN A 23 13.147 7.245 6.402 1.00 0.00 H new ATOM 0 HB2 ASN A 23 11.546 8.815 6.905 1.00 0.00 H new ATOM 0 HB3 ASN A 23 10.465 7.679 6.124 1.00 0.00 H new ATOM 0 HD21 ASN A 23 10.394 7.937 10.273 1.00 0.00 H new ATOM 0 HD22 ASN A 23 11.832 8.467 9.394 1.00 0.00 H new ATOM 337 N LYS A 24 11.967 5.365 8.823 1.00 0.00 N ATOM 338 CA LYS A 24 12.271 4.849 10.152 1.00 0.00 C ATOM 339 C LYS A 24 13.565 4.040 10.133 1.00 0.00 C ATOM 340 O LYS A 24 14.387 4.147 11.044 1.00 0.00 O ATOM 341 CB LYS A 24 11.119 3.974 10.644 1.00 0.00 C ATOM 342 CG LYS A 24 11.100 3.949 12.179 1.00 0.00 C ATOM 343 CD LYS A 24 10.377 5.190 12.715 1.00 0.00 C ATOM 344 CE LYS A 24 11.078 5.695 13.980 1.00 0.00 C ATOM 345 NZ LYS A 24 12.356 6.363 13.605 1.00 0.00 N ATOM 0 H LYS A 24 11.162 4.931 8.372 1.00 0.00 H new ATOM 0 HA LYS A 24 12.400 5.692 10.830 1.00 0.00 H new ATOM 0 HB2 LYS A 24 10.172 4.359 10.266 1.00 0.00 H new ATOM 0 HB3 LYS A 24 11.229 2.961 10.257 1.00 0.00 H new ATOM 0 HG2 LYS A 24 10.600 3.047 12.530 1.00 0.00 H new ATOM 0 HG3 LYS A 24 12.120 3.918 12.563 1.00 0.00 H new ATOM 0 HD2 LYS A 24 10.368 5.973 11.956 1.00 0.00 H new ATOM 0 HD3 LYS A 24 9.337 4.949 12.936 1.00 0.00 H new ATOM 0 HE2 LYS A 24 10.432 6.393 14.512 1.00 0.00 H new ATOM 0 HE3 LYS A 24 11.275 4.863 14.657 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 12.661 6.988 14.378 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 13.087 5.643 13.433 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 12.214 6.925 12.742 1.00 0.00 H new ATOM 359 N LEU A 25 13.741 3.233 9.091 1.00 0.00 N ATOM 360 CA LEU A 25 14.939 2.411 8.965 1.00 0.00 C ATOM 361 C LEU A 25 15.171 2.024 7.509 1.00 0.00 C ATOM 362 O LEU A 25 16.311 1.995 7.043 1.00 0.00 O ATOM 363 CB LEU A 25 14.799 1.147 9.820 1.00 0.00 C ATOM 364 CG LEU A 25 13.607 0.309 9.325 1.00 0.00 C ATOM 365 CD1 LEU A 25 14.111 -0.870 8.486 1.00 0.00 C ATOM 366 CD2 LEU A 25 12.824 -0.230 10.527 1.00 0.00 C ATOM 0 H LEU A 25 13.074 3.131 8.326 1.00 0.00 H new ATOM 0 HA LEU A 25 15.794 2.990 9.314 1.00 0.00 H new ATOM 0 HB2 LEU A 25 15.715 0.559 9.767 1.00 0.00 H new ATOM 0 HB3 LEU A 25 14.654 1.419 10.866 1.00 0.00 H new ATOM 0 HG LEU A 25 12.960 0.939 8.715 1.00 0.00 H new ATOM 0 HD11 LEU A 25 13.262 -1.459 8.139 1.00 0.00 H new ATOM 0 HD12 LEU A 25 14.667 -0.494 7.627 1.00 0.00 H new ATOM 0 HD13 LEU A 25 14.763 -1.497 9.094 1.00 0.00 H new ATOM 0 HD21 LEU A 25 11.980 -0.823 10.175 1.00 0.00 H new ATOM 0 HD22 LEU A 25 13.477 -0.854 11.137 1.00 0.00 H new ATOM 0 HD23 LEU A 25 12.457 0.604 11.126 1.00 0.00 H new HETATM 378 N NH2 A 26 14.150 1.723 6.754 1.00 0.00 N TER 381 NH2 A 26