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+ -160:sc= 0 (180deg=-0.00532) USER MOD Single : A 11 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.113) USER MOD Single : A 16 HIS : no HE2:sc= -2.76! K(o=-2.8!,f=-3.6) USER MOD Single : A 19 SER OG : rot -96:sc= 0.636 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=-0.14) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -3.700 17.775 6.216 1.00 0.00 N ATOM 2 CA GLY A 1 -3.160 17.418 4.874 1.00 0.00 C ATOM 3 C GLY A 1 -4.094 16.421 4.197 1.00 0.00 C ATOM 4 O GLY A 1 -3.921 15.209 4.323 1.00 0.00 O ATOM 0 H1 GLY A 1 -3.062 18.455 6.677 1.00 0.00 H new ATOM 0 H2 GLY A 1 -4.642 18.202 6.109 1.00 0.00 H new ATOM 0 H3 GLY A 1 -3.773 16.918 6.800 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -3.061 18.313 4.261 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -2.163 16.988 4.974 1.00 0.00 H new ATOM 10 N VAL A 2 -5.084 16.940 3.479 1.00 0.00 N ATOM 11 CA VAL A 2 -6.042 16.086 2.786 1.00 0.00 C ATOM 12 C VAL A 2 -5.321 15.157 1.810 1.00 0.00 C ATOM 13 O VAL A 2 -5.404 13.935 1.927 1.00 0.00 O ATOM 14 CB VAL A 2 -7.064 16.948 2.029 1.00 0.00 C ATOM 15 CG1 VAL A 2 -8.298 17.177 2.906 1.00 0.00 C ATOM 16 CG2 VAL A 2 -6.437 18.301 1.679 1.00 0.00 C ATOM 0 H VAL A 2 -5.244 17.941 3.362 1.00 0.00 H new ATOM 0 HA VAL A 2 -6.564 15.479 3.526 1.00 0.00 H new ATOM 0 HB VAL A 2 -7.357 16.432 1.115 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -9.020 17.789 2.365 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -8.750 16.217 3.156 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.003 17.688 3.822 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -7.164 18.911 1.142 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -6.140 18.812 2.595 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -5.560 18.144 1.051 1.00 0.00 H new ATOM 26 N VAL A 3 -4.617 15.745 0.850 1.00 0.00 N ATOM 27 CA VAL A 3 -3.888 14.959 -0.140 1.00 0.00 C ATOM 28 C VAL A 3 -2.819 14.104 0.533 1.00 0.00 C ATOM 29 O VAL A 3 -2.473 13.029 0.044 1.00 0.00 O ATOM 30 CB VAL A 3 -3.231 15.889 -1.162 1.00 0.00 C ATOM 31 CG1 VAL A 3 -2.439 15.059 -2.173 1.00 0.00 C ATOM 32 CG2 VAL A 3 -4.313 16.686 -1.894 1.00 0.00 C ATOM 0 H VAL A 3 -4.535 16.755 0.736 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.595 14.302 -0.646 1.00 0.00 H new ATOM 0 HB VAL A 3 -2.557 16.575 -0.648 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -1.971 15.722 -2.901 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -1.669 14.490 -1.653 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -3.112 14.373 -2.687 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -3.846 17.349 -2.622 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -4.986 15.999 -2.407 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -4.878 17.278 -1.174 1.00 0.00 H new ATOM 42 N ASP A 4 -2.297 14.591 1.653 1.00 0.00 N ATOM 43 CA ASP A 4 -1.264 13.865 2.384 1.00 0.00 C ATOM 44 C ASP A 4 -1.803 12.536 2.904 1.00 0.00 C ATOM 45 O ASP A 4 -1.063 11.559 3.019 1.00 0.00 O ATOM 46 CB ASP A 4 -0.765 14.710 3.557 1.00 0.00 C ATOM 47 CG ASP A 4 0.557 14.153 4.077 1.00 0.00 C ATOM 48 OD1 ASP A 4 1.289 14.903 4.700 1.00 0.00 O ATOM 49 OD2 ASP A 4 0.817 12.985 3.842 1.00 0.00 O ATOM 0 H ASP A 4 -2.570 15.480 2.073 1.00 0.00 H new ATOM 0 HA ASP A 4 -0.438 13.664 1.702 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -0.634 15.745 3.240 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -1.507 14.713 4.355 1.00 0.00 H new ATOM 54 N ILE A 5 -3.094 12.506 3.223 1.00 0.00 N ATOM 55 CA ILE A 5 -3.717 11.291 3.735 1.00 0.00 C ATOM 56 C ILE A 5 -4.107 10.358 2.590 1.00 0.00 C ATOM 57 O ILE A 5 -3.992 9.138 2.707 1.00 0.00 O ATOM 58 CB ILE A 5 -4.960 11.648 4.553 1.00 0.00 C ATOM 59 CG1 ILE A 5 -4.539 12.427 5.802 1.00 0.00 C ATOM 60 CG2 ILE A 5 -5.683 10.367 4.975 1.00 0.00 C ATOM 61 CD1 ILE A 5 -5.769 13.083 6.433 1.00 0.00 C ATOM 0 H ILE A 5 -3.724 13.303 3.137 1.00 0.00 H new ATOM 0 HA ILE A 5 -2.996 10.778 4.372 1.00 0.00 H new ATOM 0 HB ILE A 5 -5.629 12.259 3.947 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -4.063 11.757 6.518 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -3.803 13.187 5.539 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -6.568 10.624 5.557 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -5.982 9.809 4.088 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -5.015 9.755 5.581 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -5.470 13.638 7.322 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -6.225 13.766 5.716 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -6.489 12.314 6.711 1.00 0.00 H new ATOM 73 N LEU A 6 -4.570 10.938 1.489 1.00 0.00 N ATOM 74 CA LEU A 6 -4.974 10.151 0.334 1.00 0.00 C ATOM 75 C LEU A 6 -3.789 9.364 -0.221 1.00 0.00 C ATOM 76 O LEU A 6 -3.879 8.155 -0.430 1.00 0.00 O ATOM 77 CB LEU A 6 -5.534 11.082 -0.747 1.00 0.00 C ATOM 78 CG LEU A 6 -7.034 11.315 -0.514 1.00 0.00 C ATOM 79 CD1 LEU A 6 -7.446 12.655 -1.127 1.00 0.00 C ATOM 80 CD2 LEU A 6 -7.840 10.190 -1.172 1.00 0.00 C ATOM 0 H LEU A 6 -4.674 11.946 1.373 1.00 0.00 H new ATOM 0 HA LEU A 6 -5.744 9.443 0.641 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -5.003 12.034 -0.730 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -5.374 10.646 -1.733 1.00 0.00 H new ATOM 0 HG LEU A 6 -7.232 11.326 0.558 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -8.511 12.819 -0.961 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -6.878 13.459 -0.659 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -7.244 12.643 -2.198 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -8.904 10.359 -1.005 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -7.639 10.177 -2.243 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -7.551 9.233 -0.737 1.00 0.00 H new ATOM 92 N LYS A 7 -2.681 10.058 -0.456 1.00 0.00 N ATOM 93 CA LYS A 7 -1.486 9.411 -0.986 1.00 0.00 C ATOM 94 C LYS A 7 -0.906 8.435 0.034 1.00 0.00 C ATOM 95 O LYS A 7 -0.623 7.281 -0.287 1.00 0.00 O ATOM 96 CB LYS A 7 -0.441 10.467 -1.354 1.00 0.00 C ATOM 97 CG LYS A 7 0.219 10.109 -2.692 1.00 0.00 C ATOM 98 CD LYS A 7 -0.606 10.696 -3.831 1.00 0.00 C ATOM 99 CE LYS A 7 -0.055 12.073 -4.211 1.00 0.00 C ATOM 100 NZ LYS A 7 1.137 11.906 -5.089 1.00 0.00 N ATOM 0 H LYS A 7 -2.585 11.060 -0.290 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.761 8.852 -1.881 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -0.912 11.448 -1.422 1.00 0.00 H new ATOM 0 HB3 LYS A 7 0.315 10.530 -0.572 1.00 0.00 H new ATOM 0 HG2 LYS A 7 1.236 10.499 -2.725 1.00 0.00 H new ATOM 0 HG3 LYS A 7 0.289 9.026 -2.798 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -0.577 10.031 -4.694 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -1.650 10.782 -3.530 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -0.821 12.653 -4.726 1.00 0.00 H new ATOM 0 HE3 LYS A 7 0.216 12.628 -3.313 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 1.704 12.778 -5.074 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 1.713 11.112 -4.745 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 0.827 11.712 -6.062 1.00 0.00 H new ATOM 114 N GLY A 8 -0.731 8.908 1.264 1.00 0.00 N ATOM 115 CA GLY A 8 -0.182 8.070 2.323 1.00 0.00 C ATOM 116 C GLY A 8 -1.086 6.876 2.599 1.00 0.00 C ATOM 117 O GLY A 8 -0.641 5.854 3.123 1.00 0.00 O ATOM 0 H GLY A 8 -0.960 9.860 1.550 1.00 0.00 H new ATOM 0 HA2 GLY A 8 0.810 7.721 2.038 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -0.063 8.659 3.233 1.00 0.00 H new ATOM 121 N ALA A 9 -2.357 7.012 2.245 1.00 0.00 N ATOM 122 CA ALA A 9 -3.321 5.939 2.460 1.00 0.00 C ATOM 123 C ALA A 9 -3.108 4.817 1.449 1.00 0.00 C ATOM 124 O ALA A 9 -3.273 3.640 1.770 1.00 0.00 O ATOM 125 CB ALA A 9 -4.746 6.482 2.332 1.00 0.00 C ATOM 0 H ALA A 9 -2.744 7.850 1.810 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.174 5.540 3.464 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -5.459 5.674 2.494 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.906 7.262 3.076 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -4.889 6.897 1.334 1.00 0.00 H new ATOM 131 N ALA A 10 -2.740 5.189 0.227 1.00 0.00 N ATOM 132 CA ALA A 10 -2.507 4.203 -0.823 1.00 0.00 C ATOM 133 C ALA A 10 -1.457 3.190 -0.380 1.00 0.00 C ATOM 134 O ALA A 10 -1.448 2.049 -0.842 1.00 0.00 O ATOM 135 CB ALA A 10 -2.040 4.901 -2.101 1.00 0.00 C ATOM 0 H ALA A 10 -2.598 6.158 -0.059 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.442 3.679 -1.019 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -1.868 4.158 -2.880 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -2.805 5.603 -2.432 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -1.113 5.440 -1.903 1.00 0.00 H new ATOM 141 N LYS A 11 -0.576 3.614 0.518 1.00 0.00 N ATOM 142 CA LYS A 11 0.475 2.736 1.018 1.00 0.00 C ATOM 143 C LYS A 11 -0.118 1.614 1.865 1.00 0.00 C ATOM 144 O LYS A 11 0.356 0.477 1.827 1.00 0.00 O ATOM 145 CB LYS A 11 1.470 3.539 1.842 1.00 0.00 C ATOM 146 CG LYS A 11 2.378 2.598 2.639 1.00 0.00 C ATOM 147 CD LYS A 11 3.600 3.369 3.142 1.00 0.00 C ATOM 148 CE LYS A 11 4.419 2.476 4.074 1.00 0.00 C ATOM 149 NZ LYS A 11 5.069 1.393 3.282 1.00 0.00 N ATOM 0 H LYS A 11 -0.568 4.554 0.913 1.00 0.00 H new ATOM 0 HA LYS A 11 0.989 2.290 0.167 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.072 4.168 1.186 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.937 4.204 2.522 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.831 2.175 3.481 1.00 0.00 H new ATOM 0 HG3 LYS A 11 2.694 1.764 2.012 1.00 0.00 H new ATOM 0 HD2 LYS A 11 4.212 3.691 2.299 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.284 4.269 3.669 1.00 0.00 H new ATOM 0 HE2 LYS A 11 5.175 3.068 4.590 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.775 2.044 4.840 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 5.756 0.890 3.880 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.345 0.724 2.949 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 5.560 1.808 2.464 1.00 0.00 H new ATOM 163 N ASP A 12 -1.155 1.940 2.628 1.00 0.00 N ATOM 164 CA ASP A 12 -1.805 0.952 3.482 1.00 0.00 C ATOM 165 C ASP A 12 -2.381 -0.185 2.645 1.00 0.00 C ATOM 166 O ASP A 12 -2.210 -1.359 2.973 1.00 0.00 O ATOM 167 CB ASP A 12 -2.925 1.613 4.287 1.00 0.00 C ATOM 168 CG ASP A 12 -3.348 0.705 5.437 1.00 0.00 C ATOM 169 OD1 ASP A 12 -2.503 0.389 6.257 1.00 0.00 O ATOM 170 OD2 ASP A 12 -4.511 0.339 5.479 1.00 0.00 O ATOM 0 H ASP A 12 -1.562 2.874 2.673 1.00 0.00 H new ATOM 0 HA ASP A 12 -1.059 0.544 4.164 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -2.586 2.573 4.677 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -3.778 1.815 3.640 1.00 0.00 H new ATOM 175 N ILE A 13 -3.065 0.172 1.563 1.00 0.00 N ATOM 176 CA ILE A 13 -3.663 -0.828 0.685 1.00 0.00 C ATOM 177 C ILE A 13 -2.591 -1.754 0.118 1.00 0.00 C ATOM 178 O ILE A 13 -2.672 -2.973 0.263 1.00 0.00 O ATOM 179 CB ILE A 13 -4.402 -0.138 -0.463 1.00 0.00 C ATOM 180 CG1 ILE A 13 -5.554 0.697 0.103 1.00 0.00 C ATOM 181 CG2 ILE A 13 -4.962 -1.193 -1.419 1.00 0.00 C ATOM 182 CD1 ILE A 13 -6.101 1.619 -0.988 1.00 0.00 C ATOM 0 H ILE A 13 -3.218 1.138 1.274 1.00 0.00 H new ATOM 0 HA ILE A 13 -4.368 -1.421 1.268 1.00 0.00 H new ATOM 0 HB ILE A 13 -3.711 0.510 -1.002 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -6.344 0.043 0.471 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -5.207 1.286 0.952 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -5.488 -0.700 -2.237 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -4.144 -1.790 -1.822 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -5.653 -1.841 -0.881 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -6.921 2.213 -0.585 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -5.309 2.282 -1.335 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -6.464 1.019 -1.823 1.00 0.00 H new ATOM 194 N ALA A 14 -1.588 -1.165 -0.525 1.00 0.00 N ATOM 195 CA ALA A 14 -0.505 -1.949 -1.108 1.00 0.00 C ATOM 196 C ALA A 14 0.231 -2.736 -0.029 1.00 0.00 C ATOM 197 O ALA A 14 0.964 -3.679 -0.326 1.00 0.00 O ATOM 198 CB ALA A 14 0.479 -1.023 -1.827 1.00 0.00 C ATOM 0 H ALA A 14 -1.502 -0.157 -0.655 1.00 0.00 H new ATOM 0 HA ALA A 14 -0.934 -2.651 -1.823 1.00 0.00 H new ATOM 0 HB1 ALA A 14 1.285 -1.615 -2.260 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -0.041 -0.484 -2.619 1.00 0.00 H new ATOM 0 HB3 ALA A 14 0.894 -0.310 -1.115 1.00 0.00 H new ATOM 204 N GLY A 15 0.031 -2.341 1.224 1.00 0.00 N ATOM 205 CA GLY A 15 0.681 -3.016 2.341 1.00 0.00 C ATOM 206 C GLY A 15 0.279 -4.485 2.404 1.00 0.00 C ATOM 207 O GLY A 15 1.119 -5.374 2.262 1.00 0.00 O ATOM 0 H GLY A 15 -0.572 -1.562 1.490 1.00 0.00 H new ATOM 0 HA2 GLY A 15 1.763 -2.936 2.238 1.00 0.00 H new ATOM 0 HA3 GLY A 15 0.412 -2.522 3.275 1.00 0.00 H new ATOM 211 N HIS A 16 -1.008 -4.733 2.619 1.00 0.00 N ATOM 212 CA HIS A 16 -1.510 -6.100 2.701 1.00 0.00 C ATOM 213 C HIS A 16 -1.431 -6.785 1.340 1.00 0.00 C ATOM 214 O HIS A 16 -1.535 -8.007 1.243 1.00 0.00 O ATOM 215 CB HIS A 16 -2.959 -6.098 3.191 1.00 0.00 C ATOM 216 CG HIS A 16 -3.843 -5.473 2.148 1.00 0.00 C ATOM 217 ND1 HIS A 16 -4.411 -6.212 1.121 1.00 0.00 N ATOM 218 CD2 HIS A 16 -4.268 -4.180 1.958 1.00 0.00 C ATOM 219 CE1 HIS A 16 -5.138 -5.367 0.367 1.00 0.00 C ATOM 220 NE2 HIS A 16 -5.085 -4.117 0.833 1.00 0.00 N ATOM 0 H HIS A 16 -1.719 -4.011 2.739 1.00 0.00 H new ATOM 0 HA HIS A 16 -0.889 -6.651 3.408 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -3.286 -7.118 3.396 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -3.036 -5.545 4.127 1.00 0.00 H new ATOM 0 HD1 HIS A 16 -4.298 -7.214 0.965 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -4.008 -3.341 2.586 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -5.696 -5.664 -0.509 1.00 0.00 H new ATOM 228 N LEU A 17 -1.245 -5.989 0.292 1.00 0.00 N ATOM 229 CA LEU A 17 -1.153 -6.526 -1.057 1.00 0.00 C ATOM 230 C LEU A 17 0.235 -7.112 -1.305 1.00 0.00 C ATOM 231 O LEU A 17 0.369 -8.264 -1.717 1.00 0.00 O ATOM 232 CB LEU A 17 -1.441 -5.418 -2.069 1.00 0.00 C ATOM 233 CG LEU A 17 -2.139 -5.998 -3.303 1.00 0.00 C ATOM 234 CD1 LEU A 17 -1.286 -7.138 -3.851 1.00 0.00 C ATOM 235 CD2 LEU A 17 -3.542 -6.524 -2.936 1.00 0.00 C ATOM 0 H LEU A 17 -1.156 -4.975 0.352 1.00 0.00 H new ATOM 0 HA LEU A 17 -1.889 -7.322 -1.172 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -2.069 -4.653 -1.613 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -0.510 -4.933 -2.363 1.00 0.00 H new ATOM 0 HG LEU A 17 -2.255 -5.218 -4.055 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.769 -7.563 -4.731 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -0.302 -6.757 -4.125 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -1.177 -7.910 -3.089 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -4.022 -6.932 -3.826 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -3.452 -7.306 -2.182 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -4.145 -5.707 -2.541 1.00 0.00 H new ATOM 247 N ALA A 18 1.265 -6.311 -1.050 1.00 0.00 N ATOM 248 CA ALA A 18 2.637 -6.763 -1.249 1.00 0.00 C ATOM 249 C ALA A 18 2.889 -8.057 -0.481 1.00 0.00 C ATOM 250 O ALA A 18 3.916 -8.710 -0.666 1.00 0.00 O ATOM 251 CB ALA A 18 3.616 -5.686 -0.776 1.00 0.00 C ATOM 0 H ALA A 18 1.177 -5.354 -0.708 1.00 0.00 H new ATOM 0 HA ALA A 18 2.789 -6.949 -2.312 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.638 -6.032 -0.928 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.454 -4.771 -1.346 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.454 -5.487 0.283 1.00 0.00 H new ATOM 257 N SER A 19 1.944 -8.419 0.380 1.00 0.00 N ATOM 258 CA SER A 19 2.072 -9.639 1.172 1.00 0.00 C ATOM 259 C SER A 19 1.719 -10.861 0.332 1.00 0.00 C ATOM 260 O SER A 19 2.463 -11.839 0.298 1.00 0.00 O ATOM 261 CB SER A 19 1.146 -9.568 2.389 1.00 0.00 C ATOM 262 OG SER A 19 -0.091 -10.192 2.075 1.00 0.00 O ATOM 0 H SER A 19 1.088 -7.891 0.547 1.00 0.00 H new ATOM 0 HA SER A 19 3.106 -9.729 1.506 1.00 0.00 H new ATOM 0 HB2 SER A 19 1.610 -10.063 3.242 1.00 0.00 H new ATOM 0 HB3 SER A 19 0.980 -8.529 2.674 1.00 0.00 H new ATOM 0 HG SER A 19 -0.741 -9.511 1.802 1.00 0.00 H new ATOM 268 N LYS A 20 0.577 -10.795 -0.345 1.00 0.00 N ATOM 269 CA LYS A 20 0.131 -11.900 -1.183 1.00 0.00 C ATOM 270 C LYS A 20 1.242 -12.318 -2.144 1.00 0.00 C ATOM 271 O LYS A 20 1.445 -13.506 -2.394 1.00 0.00 O ATOM 272 CB LYS A 20 -1.116 -11.476 -1.973 1.00 0.00 C ATOM 273 CG LYS A 20 -2.370 -12.119 -1.369 1.00 0.00 C ATOM 274 CD LYS A 20 -2.611 -11.556 0.034 1.00 0.00 C ATOM 275 CE LYS A 20 -4.034 -11.892 0.482 1.00 0.00 C ATOM 276 NZ LYS A 20 -4.161 -11.666 1.950 1.00 0.00 N ATOM 0 H LYS A 20 -0.053 -9.993 -0.330 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.117 -12.750 -0.548 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.213 -10.390 -1.959 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.013 -11.773 -3.017 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.234 -11.922 -2.004 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.249 -13.201 -1.322 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.889 -11.976 0.735 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.464 -10.476 0.034 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -4.751 -11.272 -0.055 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -4.267 -12.929 0.242 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -5.129 -11.895 2.254 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -3.486 -12.276 2.455 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -3.956 -10.670 2.167 1.00 0.00 H new ATOM 290 N VAL A 21 1.957 -11.334 -2.679 1.00 0.00 N ATOM 291 CA VAL A 21 3.045 -11.612 -3.609 1.00 0.00 C ATOM 292 C VAL A 21 4.189 -12.324 -2.896 1.00 0.00 C ATOM 293 O VAL A 21 4.732 -13.306 -3.401 1.00 0.00 O ATOM 294 CB VAL A 21 3.555 -10.306 -4.222 1.00 0.00 C ATOM 295 CG1 VAL A 21 4.445 -10.620 -5.425 1.00 0.00 C ATOM 296 CG2 VAL A 21 2.365 -9.458 -4.676 1.00 0.00 C ATOM 0 H VAL A 21 1.804 -10.344 -2.486 1.00 0.00 H new ATOM 0 HA VAL A 21 2.666 -12.259 -4.400 1.00 0.00 H new ATOM 0 HB VAL A 21 4.131 -9.756 -3.478 1.00 0.00 H new ATOM 0 HG11 VAL A 21 4.808 -9.690 -5.862 1.00 0.00 H new ATOM 0 HG12 VAL A 21 5.293 -11.225 -5.103 1.00 0.00 H new ATOM 0 HG13 VAL A 21 3.869 -11.170 -6.170 1.00 0.00 H new ATOM 0 HG21 VAL A 21 2.727 -8.527 -5.113 1.00 0.00 H new ATOM 0 HG22 VAL A 21 1.789 -10.008 -5.420 1.00 0.00 H new ATOM 0 HG23 VAL A 21 1.730 -9.234 -3.819 1.00 0.00 H new ATOM 306 N MET A 22 4.551 -11.821 -1.720 1.00 0.00 N ATOM 307 CA MET A 22 5.632 -12.419 -0.945 1.00 0.00 C ATOM 308 C MET A 22 5.221 -13.789 -0.416 1.00 0.00 C ATOM 309 O MET A 22 6.049 -14.690 -0.285 1.00 0.00 O ATOM 310 CB MET A 22 6.000 -11.506 0.223 1.00 0.00 C ATOM 311 CG MET A 22 7.430 -11.805 0.682 1.00 0.00 C ATOM 312 SD MET A 22 8.605 -11.071 -0.482 1.00 0.00 S ATOM 313 CE MET A 22 9.984 -10.882 0.675 1.00 0.00 C ATOM 0 H MET A 22 4.116 -11.007 -1.286 1.00 0.00 H new ATOM 0 HA MET A 22 6.497 -12.542 -1.597 1.00 0.00 H new ATOM 0 HB2 MET A 22 5.916 -10.462 -0.079 1.00 0.00 H new ATOM 0 HB3 MET A 22 5.304 -11.657 1.048 1.00 0.00 H new ATOM 0 HG2 MET A 22 7.594 -11.403 1.682 1.00 0.00 H new ATOM 0 HG3 MET A 22 7.586 -12.882 0.742 1.00 0.00 H new ATOM 0 HE1 MET A 22 10.834 -10.437 0.158 1.00 0.00 H new ATOM 0 HE2 MET A 22 9.682 -10.235 1.499 1.00 0.00 H new ATOM 0 HE3 MET A 22 10.267 -11.859 1.066 1.00 0.00 H new ATOM 323 N ASN A 23 3.936 -13.937 -0.113 1.00 0.00 N ATOM 324 CA ASN A 23 3.419 -15.198 0.403 1.00 0.00 C ATOM 325 C ASN A 23 3.407 -16.263 -0.691 1.00 0.00 C ATOM 326 O ASN A 23 3.497 -17.457 -0.407 1.00 0.00 O ATOM 327 CB ASN A 23 2.003 -14.991 0.949 1.00 0.00 C ATOM 328 CG ASN A 23 2.026 -14.927 2.475 1.00 0.00 C ATOM 329 OD1 ASN A 23 2.472 -15.869 3.130 1.00 0.00 O ATOM 330 ND2 ASN A 23 1.567 -13.866 3.081 1.00 0.00 N ATOM 0 H ASN A 23 3.236 -13.202 -0.215 1.00 0.00 H new ATOM 0 HA ASN A 23 4.070 -15.539 1.208 1.00 0.00 H new ATOM 0 HB2 ASN A 23 1.582 -14.070 0.546 1.00 0.00 H new ATOM 0 HB3 ASN A 23 1.357 -15.806 0.622 1.00 0.00 H new ATOM 0 HD21 ASN A 23 1.577 -13.816 4.100 1.00 0.00 H new ATOM 0 HD22 ASN A 23 1.198 -13.087 2.536 1.00 0.00 H new ATOM 337 N LYS A 24 3.286 -15.823 -1.940 1.00 0.00 N ATOM 338 CA LYS A 24 3.256 -16.746 -3.065 1.00 0.00 C ATOM 339 C LYS A 24 4.589 -17.476 -3.208 1.00 0.00 C ATOM 340 O LYS A 24 4.641 -18.705 -3.172 1.00 0.00 O ATOM 341 CB LYS A 24 2.943 -15.986 -4.347 1.00 0.00 C ATOM 342 CG LYS A 24 2.296 -16.927 -5.374 1.00 0.00 C ATOM 343 CD LYS A 24 0.783 -16.995 -5.138 1.00 0.00 C ATOM 344 CE LYS A 24 0.126 -17.800 -6.261 1.00 0.00 C ATOM 345 NZ LYS A 24 -1.346 -17.852 -6.039 1.00 0.00 N ATOM 0 H LYS A 24 3.208 -14.839 -2.196 1.00 0.00 H new ATOM 0 HA LYS A 24 2.478 -17.487 -2.881 1.00 0.00 H new ATOM 0 HB2 LYS A 24 2.272 -15.154 -4.131 1.00 0.00 H new ATOM 0 HB3 LYS A 24 3.858 -15.559 -4.759 1.00 0.00 H new ATOM 0 HG2 LYS A 24 2.500 -16.572 -6.384 1.00 0.00 H new ATOM 0 HG3 LYS A 24 2.731 -17.923 -5.292 1.00 0.00 H new ATOM 0 HD2 LYS A 24 0.575 -17.459 -4.174 1.00 0.00 H new ATOM 0 HD3 LYS A 24 0.364 -15.989 -5.104 1.00 0.00 H new ATOM 0 HE2 LYS A 24 0.343 -17.342 -7.226 1.00 0.00 H new ATOM 0 HE3 LYS A 24 0.536 -18.809 -6.288 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -1.793 -18.399 -6.802 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -1.543 -18.307 -5.125 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -1.731 -16.886 -6.035 1.00 0.00 H new ATOM 359 N LEU A 25 5.665 -16.712 -3.373 1.00 0.00 N ATOM 360 CA LEU A 25 6.987 -17.297 -3.523 1.00 0.00 C ATOM 361 C LEU A 25 7.340 -18.146 -2.303 1.00 0.00 C ATOM 362 O LEU A 25 8.122 -19.090 -2.405 1.00 0.00 O ATOM 363 CB LEU A 25 8.020 -16.179 -3.723 1.00 0.00 C ATOM 364 CG LEU A 25 8.494 -15.627 -2.366 1.00 0.00 C ATOM 365 CD1 LEU A 25 9.698 -16.437 -1.849 1.00 0.00 C ATOM 366 CD2 LEU A 25 8.907 -14.159 -2.530 1.00 0.00 C ATOM 0 H LEU A 25 5.645 -15.693 -3.406 1.00 0.00 H new ATOM 0 HA LEU A 25 6.993 -17.948 -4.397 1.00 0.00 H new ATOM 0 HB2 LEU A 25 8.873 -16.561 -4.284 1.00 0.00 H new ATOM 0 HB3 LEU A 25 7.583 -15.375 -4.316 1.00 0.00 H new ATOM 0 HG LEU A 25 7.677 -15.707 -1.649 1.00 0.00 H new ATOM 0 HD11 LEU A 25 10.022 -16.035 -0.889 1.00 0.00 H new ATOM 0 HD12 LEU A 25 9.409 -17.481 -1.726 1.00 0.00 H new ATOM 0 HD13 LEU A 25 10.517 -16.369 -2.565 1.00 0.00 H new ATOM 0 HD21 LEU A 25 9.243 -13.766 -1.570 1.00 0.00 H new ATOM 0 HD22 LEU A 25 9.718 -14.088 -3.255 1.00 0.00 H new ATOM 0 HD23 LEU A 25 8.054 -13.578 -2.881 1.00 0.00 H new HETATM 378 N NH2 A 26 6.803 -17.864 -1.147 1.00 0.00 N TER 381 NH2 A 26