USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 236 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 PHE N :NH3+ -168:sc= 0.51 (180deg=-0.195) USER MOD Single : A 3 HIS : no HD1:sc= -6.27! C(o=-6.3!,f=-2.4!) USER MOD Single : A 4 HIS : no HD1:sc= -3.63! C(o=-3.6!,f=-3.2!) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 HIS : no HD1:sc= -5.85! C(o=-5.9!,f=-13!) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 44.356 6.396 18.211 1.00 0.00 N ATOM 2 CA PHE A 1 43.050 6.972 18.641 1.00 0.00 C ATOM 3 C PHE A 1 43.026 8.470 18.327 1.00 0.00 C ATOM 4 O PHE A 1 42.442 9.255 19.046 1.00 0.00 O ATOM 5 CB PHE A 1 42.872 6.764 20.146 1.00 0.00 C ATOM 6 CG PHE A 1 43.987 7.462 20.888 1.00 0.00 C ATOM 7 CD1 PHE A 1 45.243 6.852 20.999 1.00 0.00 C ATOM 8 CD2 PHE A 1 43.765 8.718 21.467 1.00 0.00 C ATOM 9 CE1 PHE A 1 46.276 7.498 21.687 1.00 0.00 C ATOM 10 CE2 PHE A 1 44.799 9.363 22.156 1.00 0.00 C ATOM 11 CZ PHE A 1 46.054 8.753 22.266 1.00 0.00 C ATOM 0 H1 PHE A 1 44.302 5.358 18.233 1.00 0.00 H new ATOM 0 H2 PHE A 1 44.573 6.711 17.244 1.00 0.00 H new ATOM 0 H3 PHE A 1 45.106 6.717 18.856 1.00 0.00 H new ATOM 0 HA PHE A 1 42.240 6.475 18.107 1.00 0.00 H new ATOM 0 HB2 PHE A 1 41.907 7.156 20.466 1.00 0.00 H new ATOM 0 HB3 PHE A 1 42.877 5.699 20.379 1.00 0.00 H new ATOM 0 HD1 PHE A 1 45.414 5.883 20.554 1.00 0.00 H new ATOM 0 HD2 PHE A 1 42.797 9.189 21.382 1.00 0.00 H new ATOM 0 HE1 PHE A 1 47.245 7.028 21.771 1.00 0.00 H new ATOM 0 HE2 PHE A 1 44.628 10.331 22.603 1.00 0.00 H new ATOM 0 HZ PHE A 1 46.851 9.251 22.798 1.00 0.00 H new ATOM 23 N ILE A 2 43.657 8.870 17.255 1.00 0.00 N ATOM 24 CA ILE A 2 43.670 10.315 16.896 1.00 0.00 C ATOM 25 C ILE A 2 42.333 10.697 16.246 1.00 0.00 C ATOM 26 O ILE A 2 41.332 10.848 16.920 1.00 0.00 O ATOM 27 CB ILE A 2 44.823 10.589 15.920 1.00 0.00 C ATOM 28 CG1 ILE A 2 46.141 10.048 16.505 1.00 0.00 C ATOM 29 CG2 ILE A 2 44.951 12.101 15.659 1.00 0.00 C ATOM 30 CD1 ILE A 2 46.365 10.590 17.921 1.00 0.00 C ATOM 0 H ILE A 2 44.163 8.258 16.614 1.00 0.00 H new ATOM 0 HA ILE A 2 43.812 10.913 17.796 1.00 0.00 H new ATOM 0 HB ILE A 2 44.613 10.085 14.977 1.00 0.00 H new ATOM 0 HG12 ILE A 2 46.116 8.959 16.527 1.00 0.00 H new ATOM 0 HG13 ILE A 2 46.975 10.335 15.864 1.00 0.00 H new ATOM 0 HG21 ILE A 2 45.772 12.282 14.965 1.00 0.00 H new ATOM 0 HG22 ILE A 2 44.023 12.476 15.228 1.00 0.00 H new ATOM 0 HG23 ILE A 2 45.149 12.617 16.599 1.00 0.00 H new ATOM 0 HD11 ILE A 2 47.301 10.197 18.317 1.00 0.00 H new ATOM 0 HD12 ILE A 2 46.413 11.679 17.891 1.00 0.00 H new ATOM 0 HD13 ILE A 2 45.541 10.281 18.564 1.00 0.00 H new ATOM 42 N HIS A 3 42.305 10.875 14.948 1.00 0.00 N ATOM 43 CA HIS A 3 41.030 11.268 14.277 1.00 0.00 C ATOM 44 C HIS A 3 41.003 10.775 12.828 1.00 0.00 C ATOM 45 O HIS A 3 39.976 10.793 12.180 1.00 0.00 O ATOM 46 CB HIS A 3 40.900 12.790 14.291 1.00 0.00 C ATOM 47 CG HIS A 3 42.081 13.436 13.603 1.00 0.00 C ATOM 48 ND1 HIS A 3 42.096 14.790 13.304 1.00 0.00 N ATOM 49 CD2 HIS A 3 43.290 12.944 13.155 1.00 0.00 C ATOM 50 CE1 HIS A 3 43.270 15.066 12.710 1.00 0.00 C ATOM 51 NE2 HIS A 3 44.030 13.978 12.595 1.00 0.00 N ATOM 0 H HIS A 3 43.107 10.765 14.327 1.00 0.00 H new ATOM 0 HA HIS A 3 40.199 10.813 14.817 1.00 0.00 H new ATOM 0 HB2 HIS A 3 39.977 13.085 13.792 1.00 0.00 H new ATOM 0 HB3 HIS A 3 40.834 13.144 15.320 1.00 0.00 H new ATOM 0 HD2 HIS A 3 43.611 11.915 13.228 1.00 0.00 H new ATOM 0 HE1 HIS A 3 43.561 16.048 12.368 1.00 0.00 H new ATOM 0 HE2 HIS A 3 44.961 13.917 12.182 1.00 0.00 H new ATOM 60 N HIS A 4 42.119 10.334 12.318 1.00 0.00 N ATOM 61 CA HIS A 4 42.174 9.830 10.909 1.00 0.00 C ATOM 62 C HIS A 4 42.322 8.313 10.943 1.00 0.00 C ATOM 63 O HIS A 4 42.126 7.634 9.955 1.00 0.00 O ATOM 64 CB HIS A 4 43.355 10.478 10.175 1.00 0.00 C ATOM 65 CG HIS A 4 44.654 9.902 10.662 1.00 0.00 C ATOM 66 ND1 HIS A 4 45.586 10.651 11.366 1.00 0.00 N ATOM 67 CD2 HIS A 4 45.189 8.650 10.539 1.00 0.00 C ATOM 68 CE1 HIS A 4 46.630 9.845 11.636 1.00 0.00 C ATOM 69 NE2 HIS A 4 46.436 8.617 11.154 1.00 0.00 N ATOM 0 H HIS A 4 43.007 10.299 12.819 1.00 0.00 H new ATOM 0 HA HIS A 4 41.260 10.090 10.375 1.00 0.00 H new ATOM 0 HB2 HIS A 4 43.258 10.316 9.102 1.00 0.00 H new ATOM 0 HB3 HIS A 4 43.345 11.556 10.337 1.00 0.00 H new ATOM 0 HD2 HIS A 4 44.717 7.816 10.041 1.00 0.00 H new ATOM 0 HE1 HIS A 4 47.513 10.154 12.175 1.00 0.00 H new ATOM 0 HE2 HIS A 4 47.069 7.820 11.222 1.00 0.00 H new ATOM 78 N ILE A 5 42.643 7.773 12.087 1.00 0.00 N ATOM 79 CA ILE A 5 42.776 6.300 12.202 1.00 0.00 C ATOM 80 C ILE A 5 41.383 5.711 12.449 1.00 0.00 C ATOM 81 O ILE A 5 41.217 4.518 12.607 1.00 0.00 O ATOM 82 CB ILE A 5 43.745 5.953 13.352 1.00 0.00 C ATOM 83 CG1 ILE A 5 43.067 6.091 14.726 1.00 0.00 C ATOM 84 CG2 ILE A 5 44.952 6.894 13.298 1.00 0.00 C ATOM 85 CD1 ILE A 5 42.461 7.487 14.889 1.00 0.00 C ATOM 0 H ILE A 5 42.819 8.293 12.947 1.00 0.00 H new ATOM 0 HA ILE A 5 43.186 5.876 11.286 1.00 0.00 H new ATOM 0 HB ILE A 5 44.058 4.916 13.226 1.00 0.00 H new ATOM 0 HG12 ILE A 5 42.288 5.336 14.831 1.00 0.00 H new ATOM 0 HG13 ILE A 5 43.795 5.910 15.517 1.00 0.00 H new ATOM 0 HG21 ILE A 5 45.639 6.652 14.109 1.00 0.00 H new ATOM 0 HG22 ILE A 5 45.463 6.776 12.342 1.00 0.00 H new ATOM 0 HG23 ILE A 5 44.615 7.925 13.404 1.00 0.00 H new ATOM 0 HD11 ILE A 5 41.986 7.566 15.867 1.00 0.00 H new ATOM 0 HD12 ILE A 5 43.248 8.237 14.806 1.00 0.00 H new ATOM 0 HD13 ILE A 5 41.717 7.654 14.110 1.00 0.00 H new ATOM 97 N ILE A 6 40.374 6.555 12.475 1.00 0.00 N ATOM 98 CA ILE A 6 38.979 6.070 12.701 1.00 0.00 C ATOM 99 C ILE A 6 38.297 5.868 11.343 1.00 0.00 C ATOM 100 O ILE A 6 37.833 4.793 11.025 1.00 0.00 O ATOM 101 CB ILE A 6 38.194 7.112 13.536 1.00 0.00 C ATOM 102 CG1 ILE A 6 38.779 8.522 13.303 1.00 0.00 C ATOM 103 CG2 ILE A 6 38.285 6.761 15.028 1.00 0.00 C ATOM 104 CD1 ILE A 6 37.711 9.578 13.590 1.00 0.00 C ATOM 0 H ILE A 6 40.462 7.563 12.348 1.00 0.00 H new ATOM 0 HA ILE A 6 38.999 5.125 13.245 1.00 0.00 H new ATOM 0 HB ILE A 6 37.150 7.099 13.225 1.00 0.00 H new ATOM 0 HG12 ILE A 6 39.642 8.679 13.950 1.00 0.00 H new ATOM 0 HG13 ILE A 6 39.129 8.615 12.275 1.00 0.00 H new ATOM 0 HG21 ILE A 6 37.731 7.498 15.610 1.00 0.00 H new ATOM 0 HG22 ILE A 6 37.859 5.772 15.196 1.00 0.00 H new ATOM 0 HG23 ILE A 6 39.330 6.764 15.339 1.00 0.00 H new ATOM 0 HD11 ILE A 6 38.128 10.571 13.424 1.00 0.00 H new ATOM 0 HD12 ILE A 6 36.861 9.426 12.925 1.00 0.00 H new ATOM 0 HD13 ILE A 6 37.382 9.491 14.625 1.00 0.00 H new ATOM 116 N GLY A 7 38.245 6.886 10.535 1.00 0.00 N ATOM 117 CA GLY A 7 37.601 6.748 9.197 1.00 0.00 C ATOM 118 C GLY A 7 38.313 5.652 8.410 1.00 0.00 C ATOM 119 O GLY A 7 37.973 5.354 7.282 1.00 0.00 O ATOM 0 H GLY A 7 38.621 7.811 10.741 1.00 0.00 H new ATOM 0 HA2 GLY A 7 36.545 6.503 9.312 1.00 0.00 H new ATOM 0 HA3 GLY A 7 37.652 7.693 8.656 1.00 0.00 H new ATOM 123 N GLY A 8 39.297 5.051 9.008 1.00 0.00 N ATOM 124 CA GLY A 8 40.055 3.961 8.325 1.00 0.00 C ATOM 125 C GLY A 8 39.424 2.614 8.675 1.00 0.00 C ATOM 126 O GLY A 8 39.419 1.691 7.886 1.00 0.00 O ATOM 0 H GLY A 8 39.616 5.268 9.952 1.00 0.00 H new ATOM 0 HA2 GLY A 8 40.041 4.113 7.246 1.00 0.00 H new ATOM 0 HA3 GLY A 8 41.100 3.978 8.636 1.00 0.00 H new ATOM 130 N LEU A 9 38.887 2.502 9.862 1.00 0.00 N ATOM 131 CA LEU A 9 38.239 1.225 10.300 1.00 0.00 C ATOM 132 C LEU A 9 36.933 1.553 11.025 1.00 0.00 C ATOM 133 O LEU A 9 35.984 0.795 10.984 1.00 0.00 O ATOM 134 CB LEU A 9 39.189 0.464 11.238 1.00 0.00 C ATOM 135 CG LEU A 9 39.614 1.361 12.433 1.00 0.00 C ATOM 136 CD1 LEU A 9 38.762 1.048 13.671 1.00 0.00 C ATOM 137 CD2 LEU A 9 41.089 1.113 12.777 1.00 0.00 C ATOM 0 H LEU A 9 38.869 3.249 10.556 1.00 0.00 H new ATOM 0 HA LEU A 9 38.024 0.599 9.434 1.00 0.00 H new ATOM 0 HB2 LEU A 9 38.699 -0.436 11.609 1.00 0.00 H new ATOM 0 HB3 LEU A 9 40.072 0.142 10.686 1.00 0.00 H new ATOM 0 HG LEU A 9 39.468 2.402 12.144 1.00 0.00 H new ATOM 0 HD11 LEU A 9 39.074 1.686 14.498 1.00 0.00 H new ATOM 0 HD12 LEU A 9 37.712 1.233 13.446 1.00 0.00 H new ATOM 0 HD13 LEU A 9 38.895 0.002 13.949 1.00 0.00 H new ATOM 0 HD21 LEU A 9 41.378 1.746 13.616 1.00 0.00 H new ATOM 0 HD22 LEU A 9 41.229 0.066 13.047 1.00 0.00 H new ATOM 0 HD23 LEU A 9 41.709 1.350 11.913 1.00 0.00 H new ATOM 149 N PHE A 10 36.879 2.683 11.677 1.00 0.00 N ATOM 150 CA PHE A 10 35.647 3.094 12.400 1.00 0.00 C ATOM 151 C PHE A 10 34.410 2.792 11.548 1.00 0.00 C ATOM 152 O PHE A 10 33.341 2.526 12.061 1.00 0.00 O ATOM 153 CB PHE A 10 35.737 4.595 12.662 1.00 0.00 C ATOM 154 CG PHE A 10 34.649 5.009 13.620 1.00 0.00 C ATOM 155 CD1 PHE A 10 34.714 4.607 14.959 1.00 0.00 C ATOM 156 CD2 PHE A 10 33.581 5.793 13.173 1.00 0.00 C ATOM 157 CE1 PHE A 10 33.708 4.991 15.853 1.00 0.00 C ATOM 158 CE2 PHE A 10 32.573 6.178 14.066 1.00 0.00 C ATOM 159 CZ PHE A 10 32.637 5.776 15.406 1.00 0.00 C ATOM 0 H PHE A 10 37.650 3.347 11.738 1.00 0.00 H new ATOM 0 HA PHE A 10 35.560 2.545 13.338 1.00 0.00 H new ATOM 0 HB2 PHE A 10 36.714 4.844 13.076 1.00 0.00 H new ATOM 0 HB3 PHE A 10 35.639 5.144 11.726 1.00 0.00 H new ATOM 0 HD1 PHE A 10 35.540 4.001 15.302 1.00 0.00 H new ATOM 0 HD2 PHE A 10 33.533 6.102 12.139 1.00 0.00 H new ATOM 0 HE1 PHE A 10 33.757 4.682 16.887 1.00 0.00 H new ATOM 0 HE2 PHE A 10 31.748 6.784 13.722 1.00 0.00 H new ATOM 0 HZ PHE A 10 31.860 6.071 16.096 1.00 0.00 H new ATOM 169 N SER A 11 34.548 2.821 10.250 1.00 0.00 N ATOM 170 CA SER A 11 33.378 2.524 9.375 1.00 0.00 C ATOM 171 C SER A 11 32.883 1.112 9.682 1.00 0.00 C ATOM 172 O SER A 11 31.708 0.887 9.893 1.00 0.00 O ATOM 173 CB SER A 11 33.794 2.619 7.906 1.00 0.00 C ATOM 174 OG SER A 11 32.630 2.631 7.088 1.00 0.00 O ATOM 0 H SER A 11 35.416 3.036 9.760 1.00 0.00 H new ATOM 0 HA SER A 11 32.582 3.245 9.562 1.00 0.00 H new ATOM 0 HB2 SER A 11 34.379 3.524 7.739 1.00 0.00 H new ATOM 0 HB3 SER A 11 34.430 1.775 7.641 1.00 0.00 H new ATOM 0 HG SER A 11 32.893 2.694 6.146 1.00 0.00 H new ATOM 180 N ALA A 12 33.777 0.163 9.734 1.00 0.00 N ATOM 181 CA ALA A 12 33.364 -1.229 10.059 1.00 0.00 C ATOM 182 C ALA A 12 33.306 -1.352 11.569 1.00 0.00 C ATOM 183 O ALA A 12 32.505 -2.079 12.114 1.00 0.00 O ATOM 184 CB ALA A 12 34.380 -2.229 9.515 1.00 0.00 C ATOM 0 H ALA A 12 34.775 0.292 9.565 1.00 0.00 H new ATOM 0 HA ALA A 12 32.395 -1.442 9.608 1.00 0.00 H new ATOM 0 HB1 ALA A 12 34.062 -3.242 9.762 1.00 0.00 H new ATOM 0 HB2 ALA A 12 34.450 -2.124 8.432 1.00 0.00 H new ATOM 0 HB3 ALA A 12 35.355 -2.036 9.962 1.00 0.00 H new ATOM 190 N GLY A 13 34.147 -0.627 12.258 1.00 0.00 N ATOM 191 CA GLY A 13 34.124 -0.686 13.742 1.00 0.00 C ATOM 192 C GLY A 13 32.682 -0.508 14.203 1.00 0.00 C ATOM 193 O GLY A 13 32.204 -1.212 15.067 1.00 0.00 O ATOM 0 H GLY A 13 34.844 -0.000 11.856 1.00 0.00 H new ATOM 0 HA2 GLY A 13 34.520 -1.640 14.091 1.00 0.00 H new ATOM 0 HA3 GLY A 13 34.757 0.095 14.163 1.00 0.00 H new ATOM 197 N LYS A 14 31.981 0.415 13.600 1.00 0.00 N ATOM 198 CA LYS A 14 30.554 0.639 13.972 1.00 0.00 C ATOM 199 C LYS A 14 29.792 -0.677 13.809 1.00 0.00 C ATOM 200 O LYS A 14 29.068 -1.107 14.685 1.00 0.00 O ATOM 201 CB LYS A 14 29.946 1.694 13.043 1.00 0.00 C ATOM 202 CG LYS A 14 30.420 3.087 13.466 1.00 0.00 C ATOM 203 CD LYS A 14 30.173 4.081 12.330 1.00 0.00 C ATOM 204 CE LYS A 14 28.708 4.007 11.888 1.00 0.00 C ATOM 205 NZ LYS A 14 28.376 5.207 11.068 1.00 0.00 N ATOM 0 H LYS A 14 32.336 1.025 12.864 1.00 0.00 H new ATOM 0 HA LYS A 14 30.488 0.984 15.004 1.00 0.00 H new ATOM 0 HB2 LYS A 14 30.239 1.497 12.012 1.00 0.00 H new ATOM 0 HB3 LYS A 14 28.858 1.642 13.081 1.00 0.00 H new ATOM 0 HG2 LYS A 14 29.889 3.406 14.363 1.00 0.00 H new ATOM 0 HG3 LYS A 14 31.481 3.061 13.715 1.00 0.00 H new ATOM 0 HD2 LYS A 14 30.413 5.092 12.660 1.00 0.00 H new ATOM 0 HD3 LYS A 14 30.828 3.857 11.489 1.00 0.00 H new ATOM 0 HE2 LYS A 14 28.537 3.099 11.310 1.00 0.00 H new ATOM 0 HE3 LYS A 14 28.056 3.957 12.760 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 27.382 5.158 10.767 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 28.524 6.066 11.635 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 28.990 5.235 10.229 1.00 0.00 H new ATOM 219 N ALA A 15 29.969 -1.320 12.688 1.00 0.00 N ATOM 220 CA ALA A 15 29.281 -2.617 12.439 1.00 0.00 C ATOM 221 C ALA A 15 29.680 -3.609 13.516 1.00 0.00 C ATOM 222 O ALA A 15 28.871 -4.384 13.990 1.00 0.00 O ATOM 223 CB ALA A 15 29.725 -3.178 11.097 1.00 0.00 C ATOM 0 H ALA A 15 30.567 -0.999 11.927 1.00 0.00 H new ATOM 0 HA ALA A 15 28.203 -2.456 12.445 1.00 0.00 H new ATOM 0 HB1 ALA A 15 29.221 -4.127 10.915 1.00 0.00 H new ATOM 0 HB2 ALA A 15 29.469 -2.474 10.306 1.00 0.00 H new ATOM 0 HB3 ALA A 15 30.803 -3.336 11.107 1.00 0.00 H new ATOM 229 N ILE A 16 30.918 -3.597 13.916 1.00 0.00 N ATOM 230 CA ILE A 16 31.333 -4.555 14.967 1.00 0.00 C ATOM 231 C ILE A 16 30.803 -4.013 16.289 1.00 0.00 C ATOM 232 O ILE A 16 30.478 -4.753 17.202 1.00 0.00 O ATOM 233 CB ILE A 16 32.874 -4.663 15.003 1.00 0.00 C ATOM 234 CG1 ILE A 16 33.359 -5.619 13.904 1.00 0.00 C ATOM 235 CG2 ILE A 16 33.339 -5.200 16.366 1.00 0.00 C ATOM 236 CD1 ILE A 16 33.239 -4.950 12.534 1.00 0.00 C ATOM 0 H ILE A 16 31.648 -2.976 13.567 1.00 0.00 H new ATOM 0 HA ILE A 16 30.938 -5.552 14.773 1.00 0.00 H new ATOM 0 HB ILE A 16 33.291 -3.669 14.840 1.00 0.00 H new ATOM 0 HG12 ILE A 16 34.395 -5.903 14.089 1.00 0.00 H new ATOM 0 HG13 ILE A 16 32.769 -6.536 13.923 1.00 0.00 H new ATOM 0 HG21 ILE A 16 34.427 -5.271 16.377 1.00 0.00 H new ATOM 0 HG22 ILE A 16 33.011 -4.523 17.155 1.00 0.00 H new ATOM 0 HG23 ILE A 16 32.909 -6.188 16.534 1.00 0.00 H new ATOM 0 HD11 ILE A 16 33.586 -5.637 11.762 1.00 0.00 H new ATOM 0 HD12 ILE A 16 32.197 -4.689 12.346 1.00 0.00 H new ATOM 0 HD13 ILE A 16 33.848 -4.046 12.516 1.00 0.00 H new ATOM 248 N HIS A 17 30.678 -2.722 16.380 1.00 0.00 N ATOM 249 CA HIS A 17 30.135 -2.129 17.627 1.00 0.00 C ATOM 250 C HIS A 17 28.639 -2.458 17.686 1.00 0.00 C ATOM 251 O HIS A 17 27.983 -2.239 18.683 1.00 0.00 O ATOM 252 CB HIS A 17 30.385 -0.600 17.645 1.00 0.00 C ATOM 253 CG HIS A 17 29.087 0.165 17.581 1.00 0.00 C ATOM 254 ND1 HIS A 17 28.542 0.609 16.385 1.00 0.00 N ATOM 255 CD2 HIS A 17 28.207 0.540 18.560 1.00 0.00 C ATOM 256 CE1 HIS A 17 27.383 1.223 16.673 1.00 0.00 C ATOM 257 NE2 HIS A 17 27.133 1.210 17.984 1.00 0.00 N ATOM 0 H HIS A 17 30.927 -2.055 15.649 1.00 0.00 H new ATOM 0 HA HIS A 17 30.633 -2.542 18.504 1.00 0.00 H new ATOM 0 HB2 HIS A 17 30.926 -0.328 18.551 1.00 0.00 H new ATOM 0 HB3 HIS A 17 31.016 -0.322 16.801 1.00 0.00 H new ATOM 0 HD2 HIS A 17 28.328 0.346 19.616 1.00 0.00 H new ATOM 0 HE1 HIS A 17 26.734 1.672 15.936 1.00 0.00 H new ATOM 0 HE2 HIS A 17 26.325 1.608 18.463 1.00 0.00 H new ATOM 266 N ARG A 18 28.105 -2.992 16.626 1.00 0.00 N ATOM 267 CA ARG A 18 26.661 -3.363 16.619 1.00 0.00 C ATOM 268 C ARG A 18 26.552 -4.827 17.003 1.00 0.00 C ATOM 269 O ARG A 18 25.594 -5.255 17.615 1.00 0.00 O ATOM 270 CB ARG A 18 26.068 -3.127 15.233 1.00 0.00 C ATOM 271 CG ARG A 18 25.867 -1.622 15.045 1.00 0.00 C ATOM 272 CD ARG A 18 25.470 -1.317 13.595 1.00 0.00 C ATOM 273 NE ARG A 18 24.662 -2.442 13.055 1.00 0.00 N ATOM 274 CZ ARG A 18 24.260 -2.422 11.813 1.00 0.00 C ATOM 275 NH1 ARG A 18 23.541 -3.405 11.344 1.00 0.00 N ATOM 276 NH2 ARG A 18 24.578 -1.418 11.042 1.00 0.00 N ATOM 0 H ARG A 18 28.606 -3.189 15.760 1.00 0.00 H new ATOM 0 HA ARG A 18 26.106 -2.750 17.329 1.00 0.00 H new ATOM 0 HB2 ARG A 18 26.733 -3.520 14.464 1.00 0.00 H new ATOM 0 HB3 ARG A 18 25.118 -3.652 15.132 1.00 0.00 H new ATOM 0 HG2 ARG A 18 25.094 -1.263 15.724 1.00 0.00 H new ATOM 0 HG3 ARG A 18 26.785 -1.091 15.298 1.00 0.00 H new ATOM 0 HD2 ARG A 18 24.898 -0.390 13.551 1.00 0.00 H new ATOM 0 HD3 ARG A 18 26.362 -1.171 12.986 1.00 0.00 H new ATOM 0 HE ARG A 18 24.421 -3.231 13.656 1.00 0.00 H new ATOM 0 HH11 ARG A 18 23.293 -4.189 11.948 1.00 0.00 H new ATOM 0 HH12 ARG A 18 23.227 -3.389 10.374 1.00 0.00 H new ATOM 0 HH21 ARG A 18 25.140 -0.650 11.410 1.00 0.00 H new ATOM 0 HH22 ARG A 18 24.265 -1.401 10.071 1.00 0.00 H new ATOM 290 N LEU A 19 27.553 -5.592 16.682 1.00 0.00 N ATOM 291 CA LEU A 19 27.538 -7.022 17.064 1.00 0.00 C ATOM 292 C LEU A 19 27.455 -7.082 18.593 1.00 0.00 C ATOM 293 O LEU A 19 26.743 -7.884 19.164 1.00 0.00 O ATOM 294 CB LEU A 19 28.834 -7.680 16.534 1.00 0.00 C ATOM 295 CG LEU A 19 29.252 -8.900 17.371 1.00 0.00 C ATOM 296 CD1 LEU A 19 28.159 -9.973 17.327 1.00 0.00 C ATOM 297 CD2 LEU A 19 30.540 -9.483 16.786 1.00 0.00 C ATOM 0 H LEU A 19 28.381 -5.286 16.171 1.00 0.00 H new ATOM 0 HA LEU A 19 26.689 -7.558 16.639 1.00 0.00 H new ATOM 0 HB2 LEU A 19 28.686 -7.986 15.498 1.00 0.00 H new ATOM 0 HB3 LEU A 19 29.640 -6.946 16.538 1.00 0.00 H new ATOM 0 HG LEU A 19 29.407 -8.589 18.404 1.00 0.00 H new ATOM 0 HD11 LEU A 19 28.468 -10.831 17.924 1.00 0.00 H new ATOM 0 HD12 LEU A 19 27.232 -9.565 17.730 1.00 0.00 H new ATOM 0 HD13 LEU A 19 27.999 -10.287 16.296 1.00 0.00 H new ATOM 0 HD21 LEU A 19 30.846 -10.350 17.372 1.00 0.00 H new ATOM 0 HD22 LEU A 19 30.366 -9.786 15.754 1.00 0.00 H new ATOM 0 HD23 LEU A 19 31.327 -8.729 16.815 1.00 0.00 H new ATOM 309 N ILE A 20 28.172 -6.218 19.257 1.00 0.00 N ATOM 310 CA ILE A 20 28.132 -6.211 20.757 1.00 0.00 C ATOM 311 C ILE A 20 26.732 -5.769 21.192 1.00 0.00 C ATOM 312 O ILE A 20 26.097 -6.397 22.016 1.00 0.00 O ATOM 313 CB ILE A 20 29.242 -5.260 21.325 1.00 0.00 C ATOM 314 CG1 ILE A 20 28.663 -4.202 22.295 1.00 0.00 C ATOM 315 CG2 ILE A 20 29.918 -4.535 20.168 1.00 0.00 C ATOM 316 CD1 ILE A 20 29.787 -3.335 22.860 1.00 0.00 C ATOM 0 H ILE A 20 28.782 -5.518 18.834 1.00 0.00 H new ATOM 0 HA ILE A 20 28.333 -7.207 21.152 1.00 0.00 H new ATOM 0 HB ILE A 20 29.953 -5.876 21.876 1.00 0.00 H new ATOM 0 HG12 ILE A 20 27.939 -3.577 21.773 1.00 0.00 H new ATOM 0 HG13 ILE A 20 28.131 -4.696 23.108 1.00 0.00 H new ATOM 0 HG21 ILE A 20 30.691 -3.872 20.556 1.00 0.00 H new ATOM 0 HG22 ILE A 20 30.370 -5.264 19.496 1.00 0.00 H new ATOM 0 HG23 ILE A 20 29.178 -3.949 19.623 1.00 0.00 H new ATOM 0 HD11 ILE A 20 29.368 -2.594 23.541 1.00 0.00 H new ATOM 0 HD12 ILE A 20 30.496 -3.964 23.399 1.00 0.00 H new ATOM 0 HD13 ILE A 20 30.301 -2.827 22.043 1.00 0.00 H new ATOM 328 N ARG A 21 26.255 -4.689 20.645 1.00 0.00 N ATOM 329 CA ARG A 21 24.907 -4.204 21.026 1.00 0.00 C ATOM 330 C ARG A 21 23.913 -5.341 20.838 1.00 0.00 C ATOM 331 O ARG A 21 23.013 -5.541 21.629 1.00 0.00 O ATOM 332 CB ARG A 21 24.519 -3.021 20.145 1.00 0.00 C ATOM 333 CG ARG A 21 25.401 -1.832 20.508 1.00 0.00 C ATOM 334 CD ARG A 21 25.121 -0.677 19.556 1.00 0.00 C ATOM 335 NE ARG A 21 23.780 -0.102 19.860 1.00 0.00 N ATOM 336 CZ ARG A 21 23.643 0.790 20.804 1.00 0.00 C ATOM 337 NH1 ARG A 21 22.465 1.290 21.061 1.00 0.00 N ATOM 338 NH2 ARG A 21 24.681 1.179 21.494 1.00 0.00 N ATOM 0 H ARG A 21 26.742 -4.122 19.951 1.00 0.00 H new ATOM 0 HA ARG A 21 24.905 -3.880 22.067 1.00 0.00 H new ATOM 0 HB2 ARG A 21 24.643 -3.277 19.093 1.00 0.00 H new ATOM 0 HB3 ARG A 21 23.468 -2.770 20.290 1.00 0.00 H new ATOM 0 HG2 ARG A 21 25.208 -1.524 21.536 1.00 0.00 H new ATOM 0 HG3 ARG A 21 26.452 -2.116 20.452 1.00 0.00 H new ATOM 0 HD2 ARG A 21 25.890 0.089 19.659 1.00 0.00 H new ATOM 0 HD3 ARG A 21 25.155 -1.025 18.524 1.00 0.00 H new ATOM 0 HE ARG A 21 22.965 -0.407 19.328 1.00 0.00 H new ATOM 0 HH11 ARG A 21 21.653 0.984 20.525 1.00 0.00 H new ATOM 0 HH12 ARG A 21 22.356 1.987 21.798 1.00 0.00 H new ATOM 0 HH21 ARG A 21 25.601 0.786 21.296 1.00 0.00 H new ATOM 0 HH22 ARG A 21 24.572 1.876 22.231 1.00 0.00 H new ATOM 352 N ARG A 22 24.093 -6.107 19.805 1.00 0.00 N ATOM 353 CA ARG A 22 23.185 -7.257 19.570 1.00 0.00 C ATOM 354 C ARG A 22 23.503 -8.326 20.615 1.00 0.00 C ATOM 355 O ARG A 22 22.730 -9.231 20.857 1.00 0.00 O ATOM 356 CB ARG A 22 23.415 -7.821 18.169 1.00 0.00 C ATOM 357 CG ARG A 22 22.826 -6.858 17.138 1.00 0.00 C ATOM 358 CD ARG A 22 23.274 -7.276 15.740 1.00 0.00 C ATOM 359 NE ARG A 22 22.764 -8.644 15.446 1.00 0.00 N ATOM 360 CZ ARG A 22 22.853 -9.129 14.239 1.00 0.00 C ATOM 361 NH1 ARG A 22 22.402 -10.326 13.984 1.00 0.00 N ATOM 362 NH2 ARG A 22 23.390 -8.417 13.287 1.00 0.00 N ATOM 0 H ARG A 22 24.831 -5.987 19.111 1.00 0.00 H new ATOM 0 HA ARG A 22 22.145 -6.942 19.650 1.00 0.00 H new ATOM 0 HB2 ARG A 22 24.481 -7.958 17.989 1.00 0.00 H new ATOM 0 HB3 ARG A 22 22.948 -8.802 18.077 1.00 0.00 H new ATOM 0 HG2 ARG A 22 21.738 -6.863 17.200 1.00 0.00 H new ATOM 0 HG3 ARG A 22 23.153 -5.839 17.347 1.00 0.00 H new ATOM 0 HD2 ARG A 22 22.899 -6.569 15.000 1.00 0.00 H new ATOM 0 HD3 ARG A 22 24.362 -7.260 15.675 1.00 0.00 H new ATOM 0 HE ARG A 22 22.345 -9.202 16.190 1.00 0.00 H new ATOM 0 HH11 ARG A 22 21.980 -10.881 14.728 1.00 0.00 H new ATOM 0 HH12 ARG A 22 22.471 -10.707 13.040 1.00 0.00 H new ATOM 0 HH21 ARG A 22 23.741 -7.480 13.487 1.00 0.00 H new ATOM 0 HH22 ARG A 22 23.459 -8.797 12.343 1.00 0.00 H new ATOM 376 N ARG A 23 24.650 -8.216 21.238 1.00 0.00 N ATOM 377 CA ARG A 23 25.057 -9.208 22.279 1.00 0.00 C ATOM 378 C ARG A 23 24.825 -8.614 23.673 1.00 0.00 C ATOM 379 O ARG A 23 25.501 -8.960 24.620 1.00 0.00 O ATOM 380 CB ARG A 23 26.548 -9.533 22.114 1.00 0.00 C ATOM 381 CG ARG A 23 26.904 -10.822 22.894 1.00 0.00 C ATOM 382 CD ARG A 23 26.898 -12.030 21.951 1.00 0.00 C ATOM 383 NE ARG A 23 27.299 -13.249 22.708 1.00 0.00 N ATOM 384 CZ ARG A 23 27.774 -14.287 22.074 1.00 0.00 C ATOM 385 NH1 ARG A 23 28.129 -15.352 22.740 1.00 0.00 N ATOM 386 NH2 ARG A 23 27.895 -14.259 20.775 1.00 0.00 N ATOM 0 H ARG A 23 25.328 -7.473 21.067 1.00 0.00 H new ATOM 0 HA ARG A 23 24.465 -10.116 22.165 1.00 0.00 H new ATOM 0 HB2 ARG A 23 26.785 -9.661 21.058 1.00 0.00 H new ATOM 0 HB3 ARG A 23 27.151 -8.701 22.477 1.00 0.00 H new ATOM 0 HG2 ARG A 23 27.886 -10.717 23.356 1.00 0.00 H new ATOM 0 HG3 ARG A 23 26.187 -10.977 23.700 1.00 0.00 H new ATOM 0 HD2 ARG A 23 25.905 -12.165 21.521 1.00 0.00 H new ATOM 0 HD3 ARG A 23 27.584 -11.861 21.121 1.00 0.00 H new ATOM 0 HE ARG A 23 27.202 -13.273 23.723 1.00 0.00 H new ATOM 0 HH11 ARG A 23 28.035 -15.373 23.755 1.00 0.00 H new ATOM 0 HH12 ARG A 23 28.500 -16.163 22.245 1.00 0.00 H new ATOM 0 HH21 ARG A 23 27.619 -13.426 20.255 1.00 0.00 H new ATOM 0 HH22 ARG A 23 28.266 -15.070 20.280 1.00 0.00 H new ATOM 400 N ARG A 24 23.880 -7.726 23.813 1.00 0.00 N ATOM 401 CA ARG A 24 23.624 -7.133 25.155 1.00 0.00 C ATOM 402 C ARG A 24 23.262 -8.263 26.118 1.00 0.00 C ATOM 403 O ARG A 24 22.104 -8.562 26.341 1.00 0.00 O ATOM 404 CB ARG A 24 22.470 -6.120 25.069 1.00 0.00 C ATOM 405 CG ARG A 24 23.013 -4.740 24.681 1.00 0.00 C ATOM 406 CD ARG A 24 21.846 -3.782 24.444 1.00 0.00 C ATOM 407 NE ARG A 24 20.988 -3.742 25.662 1.00 0.00 N ATOM 408 CZ ARG A 24 21.340 -3.012 26.686 1.00 0.00 C ATOM 409 NH1 ARG A 24 20.596 -2.990 27.758 1.00 0.00 N ATOM 410 NH2 ARG A 24 22.435 -2.305 26.637 1.00 0.00 N ATOM 0 H ARG A 24 23.278 -7.387 23.062 1.00 0.00 H new ATOM 0 HA ARG A 24 24.512 -6.611 25.511 1.00 0.00 H new ATOM 0 HB2 ARG A 24 21.738 -6.452 24.333 1.00 0.00 H new ATOM 0 HB3 ARG A 24 21.955 -6.061 26.028 1.00 0.00 H new ATOM 0 HG2 ARG A 24 23.658 -4.356 25.471 1.00 0.00 H new ATOM 0 HG3 ARG A 24 23.623 -4.817 23.781 1.00 0.00 H new ATOM 0 HD2 ARG A 24 22.220 -2.784 24.215 1.00 0.00 H new ATOM 0 HD3 ARG A 24 21.262 -4.108 23.584 1.00 0.00 H new ATOM 0 HE ARG A 24 20.125 -4.285 25.696 1.00 0.00 H new ATOM 0 HH11 ARG A 24 19.740 -3.543 27.796 1.00 0.00 H new ATOM 0 HH12 ARG A 24 20.871 -2.420 28.558 1.00 0.00 H new ATOM 0 HH21 ARG A 24 23.016 -2.322 25.799 1.00 0.00 H new ATOM 0 HH22 ARG A 24 22.710 -1.735 27.437 1.00 0.00 H new ATOM 424 N ARG A 25 24.248 -8.899 26.680 1.00 0.00 N ATOM 425 CA ARG A 25 23.980 -10.020 27.619 1.00 0.00 C ATOM 426 C ARG A 25 23.125 -9.515 28.786 1.00 0.00 C ATOM 427 O ARG A 25 22.907 -10.282 29.709 1.00 0.00 O ATOM 428 CB ARG A 25 25.308 -10.557 28.157 1.00 0.00 C ATOM 429 CG ARG A 25 25.977 -9.490 29.026 1.00 0.00 C ATOM 430 CD ARG A 25 27.434 -9.876 29.288 1.00 0.00 C ATOM 431 NE ARG A 25 27.956 -9.091 30.441 1.00 0.00 N ATOM 432 CZ ARG A 25 29.243 -8.984 30.628 1.00 0.00 C ATOM 433 NH1 ARG A 25 29.700 -8.309 31.648 1.00 0.00 N ATOM 434 NH2 ARG A 25 30.074 -9.550 29.796 1.00 0.00 N ATOM 435 OXT ARG A 25 22.707 -8.370 28.736 1.00 0.00 O ATOM 0 H ARG A 25 25.235 -8.689 26.528 1.00 0.00 H new ATOM 0 HA ARG A 25 23.448 -10.815 27.096 1.00 0.00 H new ATOM 0 HB2 ARG A 25 25.137 -11.461 28.741 1.00 0.00 H new ATOM 0 HB3 ARG A 25 25.963 -10.831 27.330 1.00 0.00 H new ATOM 0 HG2 ARG A 25 25.931 -8.521 28.528 1.00 0.00 H new ATOM 0 HG3 ARG A 25 25.442 -9.389 29.970 1.00 0.00 H new ATOM 0 HD2 ARG A 25 27.506 -10.943 29.498 1.00 0.00 H new ATOM 0 HD3 ARG A 25 28.037 -9.684 28.401 1.00 0.00 H new ATOM 0 HE ARG A 25 27.308 -8.637 31.084 1.00 0.00 H new ATOM 0 HH11 ARG A 25 29.051 -7.866 32.298 1.00 0.00 H new ATOM 0 HH12 ARG A 25 30.706 -8.225 31.795 1.00 0.00 H new ATOM 0 HH21 ARG A 25 29.718 -10.077 28.998 1.00 0.00 H new ATOM 0 HH22 ARG A 25 31.080 -9.466 29.943 1.00 0.00 H new TER 449 ARG A 25