USER MOD reduce.3.24.130724 H: found=0, std=0, add=259, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 258 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 MET CE :methyl 178:sc= 0 (180deg=-0.00774) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 HIS : no HD1:sc= -0.214 X(o=-0.21,f=0) USER MOD Single : A 8 CYS SG : rot 180:sc= 0 USER MOD Single : A 14 CYS SG : rot 180:sc= -0.169 USER MOD Single : A 19 SER OG : rot 70:sc= 0.0988 USER MOD Single : A 20 GLN : amide:sc= -0.533 X(o=-0.53,f=-0.83) USER MOD Single : A 22 SER OG : rot 170:sc= -0.0347 USER MOD Single : A 23 SER OG : rot -53:sc= 1.29 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0298) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 16.175 10.682 4.355 1.00 0.00 N1+ ATOM 2 CA MET A 1 15.467 9.388 4.398 1.00 0.00 C ATOM 3 C MET A 1 14.854 9.051 3.038 1.00 0.00 C ATOM 4 O MET A 1 14.092 9.847 2.488 1.00 0.00 O ATOM 5 CB MET A 1 14.420 9.355 5.522 1.00 0.00 C ATOM 6 CG MET A 1 13.715 7.995 5.620 1.00 0.00 C ATOM 7 SD MET A 1 14.817 6.554 5.739 1.00 0.00 S ATOM 8 CE MET A 1 15.598 6.857 7.347 1.00 0.00 C ATOM 0 H1 MET A 1 16.581 10.887 5.290 1.00 0.00 H new ATOM 0 H2 MET A 1 16.937 10.638 3.649 1.00 0.00 H new ATOM 0 H3 MET A 1 15.506 11.435 4.096 1.00 0.00 H new ATOM 0 HA MET A 1 16.201 8.615 4.626 1.00 0.00 H new ATOM 0 HB2 MET A 1 14.903 9.581 6.473 1.00 0.00 H new ATOM 0 HB3 MET A 1 13.678 10.135 5.348 1.00 0.00 H new ATOM 0 HG2 MET A 1 13.062 8.005 6.493 1.00 0.00 H new ATOM 0 HG3 MET A 1 13.076 7.872 4.745 1.00 0.00 H new ATOM 0 HE1 MET A 1 16.278 6.038 7.581 1.00 0.00 H new ATOM 0 HE2 MET A 1 16.156 7.793 7.310 1.00 0.00 H new ATOM 0 HE3 MET A 1 14.830 6.923 8.118 1.00 0.00 H new ATOM 20 N ARG A 2 15.135 7.847 2.515 1.00 0.00 N ATOM 21 CA ARG A 2 14.564 7.304 1.262 1.00 0.00 C ATOM 22 C ARG A 2 13.026 7.329 1.262 1.00 0.00 C ATOM 23 O ARG A 2 12.403 7.110 2.303 1.00 0.00 O ATOM 24 CB ARG A 2 15.105 5.873 1.056 1.00 0.00 C ATOM 25 CG ARG A 2 14.765 5.284 -0.327 1.00 0.00 C ATOM 26 CD ARG A 2 15.288 3.855 -0.534 1.00 0.00 C ATOM 27 NE ARG A 2 16.756 3.768 -0.416 1.00 0.00 N ATOM 28 CZ ARG A 2 17.452 2.829 0.194 1.00 0.00 C ATOM 29 NH1 ARG A 2 16.901 1.787 0.743 1.00 0.00 N ATOM 30 NH2 ARG A 2 18.747 2.884 0.275 1.00 0.00 N ATOM 0 H ARG A 2 15.785 7.201 2.963 1.00 0.00 H new ATOM 0 HA ARG A 2 14.871 7.938 0.431 1.00 0.00 H new ATOM 0 HB2 ARG A 2 16.187 5.880 1.184 1.00 0.00 H new ATOM 0 HB3 ARG A 2 14.697 5.223 1.830 1.00 0.00 H new ATOM 0 HG2 ARG A 2 13.683 5.288 -0.458 1.00 0.00 H new ATOM 0 HG3 ARG A 2 15.182 5.930 -1.100 1.00 0.00 H new ATOM 0 HD2 ARG A 2 14.828 3.193 0.200 1.00 0.00 H new ATOM 0 HD3 ARG A 2 14.984 3.499 -1.519 1.00 0.00 H new ATOM 0 HE ARG A 2 17.292 4.517 -0.855 1.00 0.00 H new ATOM 0 HH11 ARG A 2 15.888 1.670 0.713 1.00 0.00 H new ATOM 0 HH12 ARG A 2 17.482 1.086 1.204 1.00 0.00 H new ATOM 0 HH21 ARG A 2 19.251 3.668 -0.139 1.00 0.00 H new ATOM 0 HH22 ARG A 2 19.260 2.143 0.753 1.00 0.00 H new ATOM 44 N LYS A 3 12.405 7.577 0.106 1.00 0.00 N ATOM 45 CA LYS A 3 10.950 7.560 -0.103 1.00 0.00 C ATOM 46 C LYS A 3 10.467 6.148 -0.473 1.00 0.00 C ATOM 47 O LYS A 3 10.994 5.533 -1.401 1.00 0.00 O ATOM 48 CB LYS A 3 10.621 8.599 -1.197 1.00 0.00 C ATOM 49 CG LYS A 3 9.136 8.964 -1.354 1.00 0.00 C ATOM 50 CD LYS A 3 8.516 9.657 -0.128 1.00 0.00 C ATOM 51 CE LYS A 3 9.232 10.933 0.349 1.00 0.00 C ATOM 52 NZ LYS A 3 9.255 12.021 -0.661 1.00 0.00 N1+ ATOM 0 H LYS A 3 12.920 7.804 -0.745 1.00 0.00 H new ATOM 0 HA LYS A 3 10.424 7.826 0.814 1.00 0.00 H new ATOM 0 HB2 LYS A 3 11.178 9.511 -0.984 1.00 0.00 H new ATOM 0 HB3 LYS A 3 10.984 8.219 -2.152 1.00 0.00 H new ATOM 0 HG2 LYS A 3 9.025 9.617 -2.219 1.00 0.00 H new ATOM 0 HG3 LYS A 3 8.572 8.056 -1.566 1.00 0.00 H new ATOM 0 HD2 LYS A 3 7.481 9.908 -0.360 1.00 0.00 H new ATOM 0 HD3 LYS A 3 8.494 8.945 0.697 1.00 0.00 H new ATOM 0 HE2 LYS A 3 8.741 11.298 1.251 1.00 0.00 H new ATOM 0 HE3 LYS A 3 10.257 10.682 0.623 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 9.752 12.847 -0.270 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 9.749 11.692 -1.515 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 8.280 12.288 -0.906 1.00 0.00 H new ATOM 66 N HIS A 4 9.442 5.654 0.224 1.00 0.00 N ATOM 67 CA HIS A 4 8.738 4.393 -0.052 1.00 0.00 C ATOM 68 C HIS A 4 9.641 3.143 -0.048 1.00 0.00 C ATOM 69 O HIS A 4 9.740 2.412 -1.037 1.00 0.00 O ATOM 70 CB HIS A 4 7.891 4.548 -1.323 1.00 0.00 C ATOM 71 CG HIS A 4 6.831 5.621 -1.274 1.00 0.00 C ATOM 72 ND1 HIS A 4 6.240 6.198 -2.403 1.00 0.00 N ATOM 73 CD2 HIS A 4 6.198 6.090 -0.159 1.00 0.00 C ATOM 74 CE1 HIS A 4 5.269 7.004 -1.941 1.00 0.00 C ATOM 75 NE2 HIS A 4 5.221 6.954 -0.601 1.00 0.00 N ATOM 0 H HIS A 4 9.060 6.142 1.034 1.00 0.00 H new ATOM 0 HA HIS A 4 8.066 4.199 0.784 1.00 0.00 H new ATOM 0 HB2 HIS A 4 8.558 4.759 -2.159 1.00 0.00 H new ATOM 0 HB3 HIS A 4 7.407 3.594 -1.534 1.00 0.00 H new ATOM 0 HD2 HIS A 4 6.420 5.834 0.867 1.00 0.00 H new ATOM 0 HE1 HIS A 4 4.620 7.606 -2.560 1.00 0.00 H new ATOM 0 HE2 HIS A 4 4.570 7.470 -0.009 1.00 0.00 H new ATOM 83 N LEU A 5 10.305 2.918 1.089 1.00 0.00 N ATOM 84 CA LEU A 5 11.192 1.788 1.400 1.00 0.00 C ATOM 85 C LEU A 5 10.446 0.431 1.570 1.00 0.00 C ATOM 86 O LEU A 5 9.544 0.098 0.801 1.00 0.00 O ATOM 87 CB LEU A 5 12.071 2.214 2.606 1.00 0.00 C ATOM 88 CG LEU A 5 11.321 2.469 3.939 1.00 0.00 C ATOM 89 CD1 LEU A 5 12.178 2.054 5.134 1.00 0.00 C ATOM 90 CD2 LEU A 5 10.947 3.941 4.138 1.00 0.00 C ATOM 0 H LEU A 5 10.233 3.566 1.874 1.00 0.00 H new ATOM 0 HA LEU A 5 11.841 1.571 0.551 1.00 0.00 H new ATOM 0 HB2 LEU A 5 12.819 1.440 2.776 1.00 0.00 H new ATOM 0 HB3 LEU A 5 12.608 3.123 2.335 1.00 0.00 H new ATOM 0 HG LEU A 5 10.411 1.872 3.879 1.00 0.00 H new ATOM 0 HD11 LEU A 5 11.630 2.242 6.057 1.00 0.00 H new ATOM 0 HD12 LEU A 5 12.413 0.992 5.062 1.00 0.00 H new ATOM 0 HD13 LEU A 5 13.103 2.631 5.136 1.00 0.00 H new ATOM 0 HD21 LEU A 5 10.425 4.059 5.087 1.00 0.00 H new ATOM 0 HD22 LEU A 5 11.852 4.549 4.144 1.00 0.00 H new ATOM 0 HD23 LEU A 5 10.298 4.265 3.324 1.00 0.00 H new ATOM 102 N GLY A 6 10.811 -0.376 2.573 1.00 0.00 N ATOM 103 CA GLY A 6 10.251 -1.714 2.846 1.00 0.00 C ATOM 104 C GLY A 6 10.092 -2.057 4.335 1.00 0.00 C ATOM 105 O GLY A 6 9.700 -3.177 4.674 1.00 0.00 O ATOM 0 H GLY A 6 11.531 -0.109 3.244 1.00 0.00 H new ATOM 0 HA2 GLY A 6 9.276 -1.789 2.365 1.00 0.00 H new ATOM 0 HA3 GLY A 6 10.894 -2.462 2.382 1.00 0.00 H new ATOM 109 N GLY A 7 10.384 -1.102 5.222 1.00 0.00 N ATOM 110 CA GLY A 7 10.184 -1.202 6.669 1.00 0.00 C ATOM 111 C GLY A 7 8.748 -0.860 7.076 1.00 0.00 C ATOM 112 O GLY A 7 7.796 -1.213 6.377 1.00 0.00 O ATOM 0 H GLY A 7 10.781 -0.205 4.941 1.00 0.00 H new ATOM 0 HA2 GLY A 7 10.423 -2.213 6.999 1.00 0.00 H new ATOM 0 HA3 GLY A 7 10.875 -0.529 7.178 1.00 0.00 H new ATOM 116 N CYS A 8 8.588 -0.103 8.163 1.00 0.00 N ATOM 117 CA CYS A 8 7.294 0.393 8.658 1.00 0.00 C ATOM 118 C CYS A 8 6.423 1.140 7.628 1.00 0.00 C ATOM 119 O CYS A 8 5.203 1.213 7.794 1.00 0.00 O ATOM 120 CB CYS A 8 7.545 1.301 9.863 1.00 0.00 C ATOM 121 SG CYS A 8 8.036 0.303 11.299 1.00 0.00 S ATOM 0 H CYS A 8 9.374 0.192 8.742 1.00 0.00 H new ATOM 0 HA CYS A 8 6.720 -0.496 8.918 1.00 0.00 H new ATOM 0 HB2 CYS A 8 8.326 2.024 9.628 1.00 0.00 H new ATOM 0 HB3 CYS A 8 6.644 1.869 10.095 1.00 0.00 H new ATOM 0 HG CYS A 8 8.249 1.083 12.317 1.00 0.00 H new ATOM 127 N TRP A 9 7.026 1.654 6.552 1.00 0.00 N ATOM 128 CA TRP A 9 6.308 2.164 5.389 1.00 0.00 C ATOM 129 C TRP A 9 5.350 1.140 4.747 1.00 0.00 C ATOM 130 O TRP A 9 4.217 1.454 4.388 1.00 0.00 O ATOM 131 CB TRP A 9 7.330 2.702 4.377 1.00 0.00 C ATOM 132 CG TRP A 9 6.866 2.675 2.958 1.00 0.00 C ATOM 133 CD1 TRP A 9 7.171 1.677 2.107 1.00 0.00 C ATOM 134 CD2 TRP A 9 5.743 3.381 2.337 1.00 0.00 C ATOM 135 NE1 TRP A 9 6.464 1.827 0.932 1.00 0.00 N ATOM 136 CE2 TRP A 9 5.503 2.801 1.054 1.00 0.00 C ATOM 137 CE3 TRP A 9 4.851 4.387 2.759 1.00 0.00 C ATOM 138 CZ2 TRP A 9 4.449 3.213 0.225 1.00 0.00 C ATOM 139 CZ3 TRP A 9 3.770 4.788 1.945 1.00 0.00 C ATOM 140 CH2 TRP A 9 3.573 4.209 0.679 1.00 0.00 C ATOM 0 H TRP A 9 8.040 1.727 6.467 1.00 0.00 H new ATOM 0 HA TRP A 9 5.656 2.970 5.727 1.00 0.00 H new ATOM 0 HB2 TRP A 9 7.582 3.728 4.644 1.00 0.00 H new ATOM 0 HB3 TRP A 9 8.246 2.117 4.458 1.00 0.00 H new ATOM 0 HD1 TRP A 9 7.867 0.877 2.314 1.00 0.00 H new ATOM 0 HE1 TRP A 9 6.633 1.286 0.084 1.00 0.00 H new ATOM 0 HE3 TRP A 9 4.997 4.858 3.720 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 4.314 2.769 -0.750 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 3.088 5.547 2.298 1.00 0.00 H new ATOM 0 HH2 TRP A 9 2.750 4.530 0.058 1.00 0.00 H new ATOM 151 N LEU A 10 5.782 -0.116 4.625 1.00 0.00 N ATOM 152 CA LEU A 10 5.066 -1.158 3.896 1.00 0.00 C ATOM 153 C LEU A 10 3.745 -1.559 4.574 1.00 0.00 C ATOM 154 O LEU A 10 2.819 -2.012 3.905 1.00 0.00 O ATOM 155 CB LEU A 10 6.067 -2.303 3.690 1.00 0.00 C ATOM 156 CG LEU A 10 5.707 -3.270 2.550 1.00 0.00 C ATOM 157 CD1 LEU A 10 6.974 -3.787 1.868 1.00 0.00 C ATOM 158 CD2 LEU A 10 4.936 -4.498 3.031 1.00 0.00 C ATOM 0 H LEU A 10 6.656 -0.441 5.039 1.00 0.00 H new ATOM 0 HA LEU A 10 4.723 -0.805 2.923 1.00 0.00 H new ATOM 0 HB2 LEU A 10 7.050 -1.877 3.491 1.00 0.00 H new ATOM 0 HB3 LEU A 10 6.147 -2.869 4.618 1.00 0.00 H new ATOM 0 HG LEU A 10 5.082 -2.695 1.867 1.00 0.00 H new ATOM 0 HD11 LEU A 10 6.701 -4.470 1.064 1.00 0.00 H new ATOM 0 HD12 LEU A 10 7.534 -2.947 1.457 1.00 0.00 H new ATOM 0 HD13 LEU A 10 7.591 -4.313 2.597 1.00 0.00 H new ATOM 0 HD21 LEU A 10 4.711 -5.142 2.181 1.00 0.00 H new ATOM 0 HD22 LEU A 10 5.540 -5.047 3.753 1.00 0.00 H new ATOM 0 HD23 LEU A 10 4.006 -4.182 3.503 1.00 0.00 H new ATOM 170 N ALA A 11 3.595 -1.274 5.870 1.00 0.00 N ATOM 171 CA ALA A 11 2.333 -1.388 6.597 1.00 0.00 C ATOM 172 C ALA A 11 1.220 -0.456 6.048 1.00 0.00 C ATOM 173 O ALA A 11 0.035 -0.760 6.211 1.00 0.00 O ATOM 174 CB ALA A 11 2.634 -1.127 8.075 1.00 0.00 C ATOM 0 H ALA A 11 4.366 -0.951 6.454 1.00 0.00 H new ATOM 0 HA ALA A 11 1.927 -2.391 6.462 1.00 0.00 H new ATOM 0 HB1 ALA A 11 1.713 -1.203 8.653 1.00 0.00 H new ATOM 0 HB2 ALA A 11 3.351 -1.864 8.436 1.00 0.00 H new ATOM 0 HB3 ALA A 11 3.053 -0.127 8.190 1.00 0.00 H new ATOM 180 N ILE A 12 1.573 0.622 5.328 1.00 0.00 N ATOM 181 CA ILE A 12 0.594 1.481 4.624 1.00 0.00 C ATOM 182 C ILE A 12 0.095 0.786 3.351 1.00 0.00 C ATOM 183 O ILE A 12 -1.107 0.767 3.071 1.00 0.00 O ATOM 184 CB ILE A 12 1.180 2.887 4.321 1.00 0.00 C ATOM 185 CG1 ILE A 12 1.381 3.710 5.616 1.00 0.00 C ATOM 186 CG2 ILE A 12 0.259 3.701 3.391 1.00 0.00 C ATOM 187 CD1 ILE A 12 2.766 3.534 6.239 1.00 0.00 C ATOM 0 H ILE A 12 2.540 0.925 5.215 1.00 0.00 H new ATOM 0 HA ILE A 12 -0.261 1.634 5.283 1.00 0.00 H new ATOM 0 HB ILE A 12 2.139 2.711 3.834 1.00 0.00 H new ATOM 0 HG12 ILE A 12 1.222 4.765 5.395 1.00 0.00 H new ATOM 0 HG13 ILE A 12 0.624 3.419 6.344 1.00 0.00 H new ATOM 0 HG21 ILE A 12 0.704 4.678 3.203 1.00 0.00 H new ATOM 0 HG22 ILE A 12 0.135 3.171 2.447 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -0.714 3.830 3.865 1.00 0.00 H new ATOM 0 HD11 ILE A 12 2.838 4.139 7.143 1.00 0.00 H new ATOM 0 HD12 ILE A 12 2.921 2.485 6.491 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.528 3.853 5.528 1.00 0.00 H new ATOM 199 N VAL A 13 1.015 0.152 2.616 1.00 0.00 N ATOM 200 CA VAL A 13 0.718 -0.670 1.433 1.00 0.00 C ATOM 201 C VAL A 13 -0.095 -1.918 1.787 1.00 0.00 C ATOM 202 O VAL A 13 -1.025 -2.275 1.072 1.00 0.00 O ATOM 203 CB VAL A 13 2.000 -1.018 0.643 1.00 0.00 C ATOM 204 CG1 VAL A 13 1.663 -1.554 -0.754 1.00 0.00 C ATOM 205 CG2 VAL A 13 2.933 0.193 0.473 1.00 0.00 C ATOM 0 H VAL A 13 2.011 0.196 2.831 1.00 0.00 H new ATOM 0 HA VAL A 13 0.091 -0.067 0.776 1.00 0.00 H new ATOM 0 HB VAL A 13 2.510 -1.782 1.231 1.00 0.00 H new ATOM 0 HG11 VAL A 13 2.585 -1.790 -1.285 1.00 0.00 H new ATOM 0 HG12 VAL A 13 1.057 -2.455 -0.661 1.00 0.00 H new ATOM 0 HG13 VAL A 13 1.107 -0.798 -1.309 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.818 -0.106 -0.089 1.00 0.00 H new ATOM 0 HG22 VAL A 13 2.410 0.982 -0.067 1.00 0.00 H new ATOM 0 HG23 VAL A 13 3.233 0.562 1.454 1.00 0.00 H new ATOM 215 N CYS A 14 0.183 -2.527 2.944 1.00 0.00 N ATOM 216 CA CYS A 14 -0.572 -3.653 3.498 1.00 0.00 C ATOM 217 C CYS A 14 -2.067 -3.385 3.609 1.00 0.00 C ATOM 218 O CYS A 14 -2.870 -4.109 3.036 1.00 0.00 O ATOM 219 CB CYS A 14 -0.050 -3.984 4.893 1.00 0.00 C ATOM 220 SG CYS A 14 1.552 -4.801 4.794 1.00 0.00 S ATOM 0 H CYS A 14 0.962 -2.241 3.537 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.431 -4.482 2.805 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.038 -3.070 5.481 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.761 -4.628 5.410 1.00 0.00 H new ATOM 0 HG CYS A 14 1.977 -5.070 5.993 1.00 0.00 H new ATOM 226 N VAL A 15 -2.477 -2.350 4.338 1.00 0.00 N ATOM 227 CA VAL A 15 -3.911 -2.079 4.513 1.00 0.00 C ATOM 228 C VAL A 15 -4.587 -1.685 3.195 1.00 0.00 C ATOM 229 O VAL A 15 -5.724 -2.090 2.942 1.00 0.00 O ATOM 230 CB VAL A 15 -4.111 -1.086 5.660 1.00 0.00 C ATOM 231 CG1 VAL A 15 -3.516 0.298 5.389 1.00 0.00 C ATOM 232 CG2 VAL A 15 -5.601 -0.919 5.963 1.00 0.00 C ATOM 0 H VAL A 15 -1.855 -1.694 4.811 1.00 0.00 H new ATOM 0 HA VAL A 15 -4.424 -2.996 4.804 1.00 0.00 H new ATOM 0 HB VAL A 15 -3.580 -1.512 6.511 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -3.697 0.946 6.246 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -2.442 0.207 5.224 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -3.984 0.728 4.504 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -5.729 -0.210 6.781 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -6.113 -0.546 5.076 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -6.024 -1.882 6.248 1.00 0.00 H new ATOM 242 N LEU A 16 -3.854 -1.028 2.294 1.00 0.00 N ATOM 243 CA LEU A 16 -4.306 -0.739 0.934 1.00 0.00 C ATOM 244 C LEU A 16 -4.449 -2.023 0.081 1.00 0.00 C ATOM 245 O LEU A 16 -5.165 -2.029 -0.918 1.00 0.00 O ATOM 246 CB LEU A 16 -3.315 0.288 0.340 1.00 0.00 C ATOM 247 CG LEU A 16 -3.527 0.659 -1.138 1.00 0.00 C ATOM 248 CD1 LEU A 16 -4.896 1.292 -1.356 1.00 0.00 C ATOM 249 CD2 LEU A 16 -2.457 1.651 -1.590 1.00 0.00 C ATOM 0 H LEU A 16 -2.917 -0.677 2.492 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.310 -0.315 0.940 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -3.370 1.200 0.934 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.305 -0.105 0.453 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.460 -0.260 -1.720 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.017 1.543 -2.410 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -5.674 0.588 -1.059 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -4.978 2.198 -0.755 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -2.617 1.906 -2.638 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -2.518 2.554 -0.983 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -1.471 1.201 -1.473 1.00 0.00 H new ATOM 261 N LEU A 17 -3.799 -3.121 0.472 1.00 0.00 N ATOM 262 CA LEU A 17 -3.907 -4.440 -0.158 1.00 0.00 C ATOM 263 C LEU A 17 -4.934 -5.372 0.517 1.00 0.00 C ATOM 264 O LEU A 17 -5.658 -6.059 -0.206 1.00 0.00 O ATOM 265 CB LEU A 17 -2.495 -5.007 -0.435 1.00 0.00 C ATOM 266 CG LEU A 17 -1.924 -6.061 0.526 1.00 0.00 C ATOM 267 CD1 LEU A 17 -2.414 -7.483 0.224 1.00 0.00 C ATOM 268 CD2 LEU A 17 -0.397 -6.084 0.425 1.00 0.00 C ATOM 0 H LEU A 17 -3.159 -3.117 1.266 1.00 0.00 H new ATOM 0 HA LEU A 17 -4.365 -4.339 -1.142 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -2.503 -5.441 -1.435 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.800 -4.168 -0.457 1.00 0.00 H new ATOM 0 HG LEU A 17 -2.267 -5.775 1.520 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.974 -8.179 0.938 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -3.500 -7.518 0.305 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -2.116 -7.764 -0.786 1.00 0.00 H new ATOM 0 HD21 LEU A 17 0.002 -6.833 1.109 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -0.104 -6.331 -0.595 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.000 -5.104 0.689 1.00 0.00 H new ATOM 280 N PHE A 18 -5.076 -5.389 1.854 1.00 0.00 N ATOM 281 CA PHE A 18 -5.964 -6.352 2.526 1.00 0.00 C ATOM 282 C PHE A 18 -7.369 -5.796 2.773 1.00 0.00 C ATOM 283 O PHE A 18 -8.367 -6.474 2.543 1.00 0.00 O ATOM 284 CB PHE A 18 -5.351 -6.962 3.796 1.00 0.00 C ATOM 285 CG PHE A 18 -5.057 -6.051 4.973 1.00 0.00 C ATOM 286 CD1 PHE A 18 -6.121 -5.637 5.794 1.00 0.00 C ATOM 287 CD2 PHE A 18 -3.736 -5.759 5.355 1.00 0.00 C ATOM 288 CE1 PHE A 18 -5.872 -4.907 6.967 1.00 0.00 C ATOM 289 CE2 PHE A 18 -3.485 -5.042 6.541 1.00 0.00 C ATOM 290 CZ PHE A 18 -4.553 -4.607 7.343 1.00 0.00 C ATOM 0 H PHE A 18 -4.591 -4.752 2.486 1.00 0.00 H new ATOM 0 HA PHE A 18 -6.076 -7.175 1.821 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -6.024 -7.745 4.144 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -4.417 -7.447 3.512 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -7.137 -5.882 5.520 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -2.912 -6.085 4.738 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -6.696 -4.576 7.581 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -2.468 -4.826 6.835 1.00 0.00 H new ATOM 0 HZ PHE A 18 -4.360 -4.044 8.245 1.00 0.00 H new ATOM 300 N SER A 19 -7.495 -4.536 3.191 1.00 0.00 N ATOM 301 CA SER A 19 -8.810 -3.958 3.492 1.00 0.00 C ATOM 302 C SER A 19 -9.631 -3.662 2.230 1.00 0.00 C ATOM 303 O SER A 19 -10.859 -3.591 2.270 1.00 0.00 O ATOM 304 CB SER A 19 -8.648 -2.766 4.430 1.00 0.00 C ATOM 305 OG SER A 19 -8.797 -3.245 5.751 1.00 0.00 O ATOM 0 H SER A 19 -6.711 -3.899 3.329 1.00 0.00 H new ATOM 0 HA SER A 19 -9.408 -4.701 4.020 1.00 0.00 H new ATOM 0 HB2 SER A 19 -7.670 -2.303 4.297 1.00 0.00 H new ATOM 0 HB3 SER A 19 -9.394 -2.002 4.212 1.00 0.00 H new ATOM 0 HG SER A 19 -8.024 -3.799 5.987 1.00 0.00 H new ATOM 311 N GLN A 20 -8.962 -3.589 1.080 1.00 0.00 N ATOM 312 CA GLN A 20 -9.580 -3.601 -0.246 1.00 0.00 C ATOM 313 C GLN A 20 -10.066 -5.006 -0.658 1.00 0.00 C ATOM 314 O GLN A 20 -11.225 -5.146 -1.049 1.00 0.00 O ATOM 315 CB GLN A 20 -8.575 -3.021 -1.242 1.00 0.00 C ATOM 316 CG GLN A 20 -8.291 -1.532 -0.965 1.00 0.00 C ATOM 317 CD GLN A 20 -9.397 -0.594 -1.415 1.00 0.00 C ATOM 318 OE1 GLN A 20 -10.280 -0.936 -2.194 1.00 0.00 O ATOM 319 NE2 GLN A 20 -9.379 0.635 -0.965 1.00 0.00 N ATOM 0 H GLN A 20 -7.945 -3.518 1.044 1.00 0.00 H new ATOM 0 HA GLN A 20 -10.479 -2.985 -0.232 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -7.644 -3.585 -1.189 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -8.960 -3.136 -2.255 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -8.128 -1.397 0.104 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -7.365 -1.251 -1.466 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -8.649 0.930 -0.317 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -10.095 1.298 -1.263 1.00 0.00 H new ATOM 328 N LEU A 21 -9.245 -6.047 -0.448 1.00 0.00 N ATOM 329 CA LEU A 21 -9.610 -7.480 -0.552 1.00 0.00 C ATOM 330 C LEU A 21 -10.850 -7.860 0.281 1.00 0.00 C ATOM 331 O LEU A 21 -11.599 -8.769 -0.082 1.00 0.00 O ATOM 332 CB LEU A 21 -8.348 -8.322 -0.222 1.00 0.00 C ATOM 333 CG LEU A 21 -8.524 -9.654 0.544 1.00 0.00 C ATOM 334 CD1 LEU A 21 -7.278 -10.525 0.373 1.00 0.00 C ATOM 335 CD2 LEU A 21 -8.699 -9.471 2.059 1.00 0.00 C ATOM 0 H LEU A 21 -8.267 -5.914 -0.190 1.00 0.00 H new ATOM 0 HA LEU A 21 -9.925 -7.700 -1.572 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -7.844 -8.546 -1.163 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -7.674 -7.693 0.359 1.00 0.00 H new ATOM 0 HG LEU A 21 -9.423 -10.108 0.126 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -7.411 -11.461 0.916 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -7.125 -10.738 -0.685 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -6.409 -9.998 0.766 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -8.817 -10.446 2.532 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -7.821 -8.973 2.469 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -9.584 -8.864 2.252 1.00 0.00 H new ATOM 347 N SER A 22 -11.071 -7.158 1.391 1.00 0.00 N ATOM 348 CA SER A 22 -12.230 -7.321 2.272 1.00 0.00 C ATOM 349 C SER A 22 -13.477 -6.634 1.687 1.00 0.00 C ATOM 350 O SER A 22 -14.554 -7.226 1.612 1.00 0.00 O ATOM 351 CB SER A 22 -11.843 -6.741 3.639 1.00 0.00 C ATOM 352 OG SER A 22 -12.938 -6.659 4.517 1.00 0.00 O ATOM 0 H SER A 22 -10.428 -6.435 1.714 1.00 0.00 H new ATOM 0 HA SER A 22 -12.492 -8.374 2.374 1.00 0.00 H new ATOM 0 HB2 SER A 22 -11.067 -7.362 4.087 1.00 0.00 H new ATOM 0 HB3 SER A 22 -11.416 -5.748 3.501 1.00 0.00 H new ATOM 0 HG SER A 22 -12.620 -6.439 5.417 1.00 0.00 H new ATOM 358 N SER A 23 -13.310 -5.400 1.192 1.00 0.00 N ATOM 359 CA SER A 23 -14.374 -4.416 0.912 1.00 0.00 C ATOM 360 C SER A 23 -15.536 -4.852 0.002 1.00 0.00 C ATOM 361 O SER A 23 -16.571 -4.183 -0.032 1.00 0.00 O ATOM 362 CB SER A 23 -13.728 -3.159 0.312 1.00 0.00 C ATOM 363 OG SER A 23 -13.227 -3.380 -1.001 1.00 0.00 O ATOM 0 H SER A 23 -12.384 -5.039 0.963 1.00 0.00 H new ATOM 0 HA SER A 23 -14.847 -4.255 1.881 1.00 0.00 H new ATOM 0 HB2 SER A 23 -14.462 -2.353 0.287 1.00 0.00 H new ATOM 0 HB3 SER A 23 -12.914 -2.829 0.958 1.00 0.00 H new ATOM 0 HG SER A 23 -12.636 -4.162 -0.998 1.00 0.00 H new ATOM 369 N VAL A 24 -15.390 -5.950 -0.741 1.00 0.00 N ATOM 370 CA VAL A 24 -16.335 -6.457 -1.735 1.00 0.00 C ATOM 371 C VAL A 24 -17.421 -7.366 -1.170 1.00 0.00 C ATOM 372 O VAL A 24 -18.530 -7.416 -1.710 1.00 0.00 O ATOM 373 CB VAL A 24 -15.541 -7.262 -2.769 1.00 0.00 C ATOM 374 CG1 VAL A 24 -14.702 -6.319 -3.632 1.00 0.00 C ATOM 375 CG2 VAL A 24 -14.616 -8.357 -2.210 1.00 0.00 C ATOM 0 H VAL A 24 -14.563 -6.542 -0.660 1.00 0.00 H new ATOM 0 HA VAL A 24 -16.842 -5.589 -2.156 1.00 0.00 H new ATOM 0 HB VAL A 24 -16.307 -7.784 -3.343 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -14.141 -6.899 -4.364 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -15.358 -5.619 -4.149 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -14.009 -5.766 -2.998 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -14.107 -8.859 -3.033 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -13.877 -7.906 -1.548 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -15.207 -9.083 -1.653 1.00 0.00 H new ATOM 385 N LYS A 25 -17.109 -8.065 -0.082 1.00 0.00 N ATOM 386 CA LYS A 25 -18.026 -8.938 0.654 1.00 0.00 C ATOM 387 C LYS A 25 -18.114 -8.576 2.141 1.00 0.00 C ATOM 388 O LYS A 25 -18.727 -9.305 2.927 1.00 0.00 O ATOM 389 CB LYS A 25 -17.662 -10.410 0.395 1.00 0.00 C ATOM 390 CG LYS A 25 -16.286 -10.830 0.944 1.00 0.00 C ATOM 391 CD LYS A 25 -15.977 -12.271 0.516 1.00 0.00 C ATOM 392 CE LYS A 25 -14.744 -12.823 1.235 1.00 0.00 C ATOM 393 NZ LYS A 25 -14.556 -14.253 0.907 1.00 0.00 N1+ ATOM 0 H LYS A 25 -16.176 -8.040 0.329 1.00 0.00 H new ATOM 0 HA LYS A 25 -19.037 -8.781 0.278 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -18.427 -11.045 0.841 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -17.683 -10.593 -0.679 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -15.514 -10.156 0.572 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -16.279 -10.754 2.031 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -16.837 -12.906 0.729 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -15.815 -12.304 -0.561 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -13.860 -12.256 0.942 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -14.858 -12.702 2.312 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -13.716 -14.615 1.402 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -15.394 -14.791 1.208 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -14.426 -14.360 -0.119 1.00 0.00 H new ATOM 407 N ALA A 26 -17.475 -7.471 2.526 1.00 0.00 N ATOM 408 CA ALA A 26 -17.253 -7.087 3.924 1.00 0.00 C ATOM 409 C ALA A 26 -16.987 -5.576 4.082 1.00 0.00 C ATOM 410 O ALA A 26 -16.912 -4.837 3.094 1.00 0.00 O ATOM 411 CB ALA A 26 -16.083 -7.922 4.469 1.00 0.00 C ATOM 0 H ALA A 26 -17.088 -6.802 1.861 1.00 0.00 H new ATOM 0 HA ALA A 26 -18.157 -7.289 4.498 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -15.898 -7.654 5.509 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -16.332 -8.981 4.406 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -15.188 -7.723 3.879 1.00 0.00 H new ATOM 417 N ARG A 27 -16.841 -5.104 5.329 1.00 0.00 N ATOM 418 CA ARG A 27 -16.609 -3.682 5.649 1.00 0.00 C ATOM 419 C ARG A 27 -15.280 -3.178 5.081 1.00 0.00 C ATOM 420 O ARG A 27 -15.281 -2.211 4.319 1.00 0.00 O ATOM 421 CB ARG A 27 -16.747 -3.436 7.167 1.00 0.00 C ATOM 422 CG ARG A 27 -18.172 -3.732 7.661 1.00 0.00 C ATOM 423 CD ARG A 27 -18.325 -3.492 9.165 1.00 0.00 C ATOM 424 NE ARG A 27 -19.732 -3.662 9.569 1.00 0.00 N ATOM 425 CZ ARG A 27 -20.303 -4.675 10.193 1.00 0.00 C ATOM 426 NH1 ARG A 27 -19.684 -5.745 10.604 1.00 0.00 N ATOM 427 NH2 ARG A 27 -21.578 -4.604 10.406 1.00 0.00 N ATOM 0 H ARG A 27 -16.881 -5.702 6.154 1.00 0.00 H new ATOM 0 HA ARG A 27 -17.382 -3.091 5.157 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -16.037 -4.065 7.704 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -16.491 -2.401 7.393 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -18.880 -3.103 7.121 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -18.426 -4.767 7.432 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -17.694 -4.188 9.717 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -17.986 -2.487 9.416 1.00 0.00 H new ATOM 0 HE ARG A 27 -20.352 -2.887 9.333 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -18.681 -5.844 10.450 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -20.203 -6.483 11.080 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -22.102 -3.786 10.095 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -22.058 -5.366 10.885 1.00 0.00 H new ATOM 441 N GLY A 28 -14.178 -3.871 5.359 1.00 0.00 N ATOM 442 CA GLY A 28 -12.868 -3.601 4.763 1.00 0.00 C ATOM 443 C GLY A 28 -12.357 -2.194 5.094 1.00 0.00 C ATOM 444 O GLY A 28 -12.367 -1.771 6.253 1.00 0.00 O ATOM 0 H GLY A 28 -14.168 -4.651 6.017 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -12.150 -4.339 5.120 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -12.933 -3.716 3.681 1.00 0.00 H new ATOM 448 N ILE A 29 -11.939 -1.460 4.062 1.00 0.00 N ATOM 449 CA ILE A 29 -11.496 -0.059 4.139 1.00 0.00 C ATOM 450 C ILE A 29 -12.489 0.893 4.835 1.00 0.00 C ATOM 451 O ILE A 29 -13.715 0.767 4.736 1.00 0.00 O ATOM 452 CB ILE A 29 -11.100 0.511 2.751 1.00 0.00 C ATOM 453 CG1 ILE A 29 -11.797 -0.109 1.516 1.00 0.00 C ATOM 454 CG2 ILE A 29 -9.582 0.367 2.569 1.00 0.00 C ATOM 455 CD1 ILE A 29 -13.324 0.036 1.545 1.00 0.00 C ATOM 0 H ILE A 29 -11.896 -1.834 3.114 1.00 0.00 H new ATOM 0 HA ILE A 29 -10.611 -0.101 4.774 1.00 0.00 H new ATOM 0 HB ILE A 29 -11.440 1.546 2.777 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -11.411 0.365 0.613 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -11.540 -1.167 1.455 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -9.293 0.765 1.596 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -9.067 0.920 3.355 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -9.307 -0.686 2.627 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -13.750 -0.419 0.651 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -13.720 -0.462 2.430 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -13.589 1.093 1.575 1.00 0.00 H new ATOM 467 N LYS A 30 -11.925 1.877 5.541 1.00 0.00 N ATOM 468 CA LYS A 30 -12.635 2.888 6.342 1.00 0.00 C ATOM 469 C LYS A 30 -12.991 4.147 5.565 1.00 0.00 C ATOM 470 O LYS A 30 -14.066 4.725 5.841 1.00 0.00 O ATOM 471 CB LYS A 30 -11.815 3.212 7.603 1.00 0.00 C ATOM 472 CG LYS A 30 -11.703 1.975 8.509 1.00 0.00 C ATOM 473 CD LYS A 30 -10.782 2.215 9.711 1.00 0.00 C ATOM 474 CE LYS A 30 -10.387 0.886 10.368 1.00 0.00 C ATOM 475 NZ LYS A 30 -11.556 0.115 10.846 1.00 0.00 N1+ ATOM 476 OXT LYS A 30 -12.204 4.569 4.689 1.00 0.00 O ATOM 0 H LYS A 30 -10.913 1.999 5.574 1.00 0.00 H new ATOM 0 HA LYS A 30 -13.594 2.457 6.631 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -10.819 3.552 7.318 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -12.286 4.028 8.150 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -12.695 1.697 8.864 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -11.325 1.134 7.927 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -9.887 2.747 9.389 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -11.285 2.851 10.439 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -9.828 0.284 9.652 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -9.720 1.084 11.207 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -11.229 -0.713 11.384 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -12.142 0.717 11.459 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -12.119 -0.202 10.031 1.00 0.00 H new TER 490 LYS A 30