USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 201 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 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 166:sc= -0.0119 (180deg=-0.248) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 7:sc= 0.334 USER MOD Single : A 12 THR OG1 : rot -4:sc= 0.182 USER MOD Single : A 13 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0639) USER MOD Single : A 14 LYS NZ :NH3+ 160:sc= 0.985 (180deg=0.571) USER MOD Single : A 16 MET CE :methyl 154:sc= -0.216 (180deg=-1.43!) USER MOD Single : A 17 GLN : amide:sc= -0.347 X(o=-0.35,f=-0.22) USER MOD Single : A 18 LYS NZ :NH3+ 162:sc= -0.999 (180deg=-1.69!) USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 HIS : no HE2:sc= 0.459 K(o=0.46,f=-4.6!) USER MOD Single : A 25 HIS : no HD1:sc= -0.168 X(o=-0.17,f=-0.44) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -2.485 9.639 -0.522 1.00 0.00 N ATOM 2 CA SER A 1 -1.296 9.808 -1.349 1.00 0.00 C ATOM 3 C SER A 1 -0.147 8.953 -0.820 1.00 0.00 C ATOM 4 O SER A 1 0.879 9.473 -0.383 1.00 0.00 O ATOM 5 CB SER A 1 -0.876 11.280 -1.366 1.00 0.00 C ATOM 6 OG SER A 1 -1.642 11.975 -2.342 1.00 0.00 O ATOM 0 H1 SER A 1 -3.256 10.228 -0.897 1.00 0.00 H new ATOM 0 H2 SER A 1 -2.776 8.641 -0.532 1.00 0.00 H new ATOM 0 H3 SER A 1 -2.273 9.928 0.454 1.00 0.00 H new ATOM 0 HA SER A 1 -1.534 9.487 -2.363 1.00 0.00 H new ATOM 0 HB2 SER A 1 -1.028 11.725 -0.383 1.00 0.00 H new ATOM 0 HB3 SER A 1 0.187 11.364 -1.593 1.00 0.00 H new ATOM 0 HG SER A 1 -1.377 12.918 -2.355 1.00 0.00 H new ATOM 12 N CYS A 2 -0.327 7.638 -0.865 1.00 0.00 N ATOM 13 CA CYS A 2 0.702 6.722 -0.388 1.00 0.00 C ATOM 14 C CYS A 2 0.563 5.365 -1.070 1.00 0.00 C ATOM 15 O CYS A 2 1.537 4.622 -1.199 1.00 0.00 O ATOM 16 CB CYS A 2 0.590 6.548 1.128 1.00 0.00 C ATOM 17 SG CYS A 2 -0.296 5.012 1.493 1.00 0.00 S ATOM 0 H CYS A 2 -1.168 7.185 -1.223 1.00 0.00 H new ATOM 0 HA CYS A 2 1.678 7.143 -0.631 1.00 0.00 H new ATOM 0 HB2 CYS A 2 1.583 6.523 1.577 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.064 7.397 1.565 1.00 0.00 H new ATOM 22 N LYS A 3 -0.653 5.047 -1.503 1.00 0.00 N ATOM 23 CA LYS A 3 -0.907 3.775 -2.170 1.00 0.00 C ATOM 24 C LYS A 3 -0.455 3.830 -3.624 1.00 0.00 C ATOM 25 O LYS A 3 0.344 3.004 -4.066 1.00 0.00 O ATOM 26 CB LYS A 3 -2.399 3.444 -2.113 1.00 0.00 C ATOM 27 CG LYS A 3 -2.878 3.480 -0.660 1.00 0.00 C ATOM 28 CD LYS A 3 -4.286 2.889 -0.570 1.00 0.00 C ATOM 29 CE LYS A 3 -4.966 3.382 0.708 1.00 0.00 C ATOM 30 NZ LYS A 3 -6.329 2.788 0.806 1.00 0.00 N ATOM 0 H LYS A 3 -1.472 5.647 -1.405 1.00 0.00 H new ATOM 0 HA LYS A 3 -0.341 2.999 -1.654 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -2.964 4.160 -2.710 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -2.580 2.458 -2.542 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -2.194 2.915 -0.027 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -2.879 4.506 -0.292 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -4.871 3.182 -1.442 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -4.236 1.800 -0.571 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -4.373 3.104 1.579 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -5.031 4.470 0.701 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -6.792 3.123 1.675 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -6.893 3.075 -0.019 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -6.255 1.751 0.831 1.00 0.00 H new ATOM 44 N LYS A 4 -0.973 4.806 -4.363 1.00 0.00 N ATOM 45 CA LYS A 4 -0.620 4.961 -5.770 1.00 0.00 C ATOM 46 C LYS A 4 0.646 5.799 -5.922 1.00 0.00 C ATOM 47 O LYS A 4 1.091 6.070 -7.037 1.00 0.00 O ATOM 48 CB LYS A 4 -1.767 5.633 -6.524 1.00 0.00 C ATOM 49 CG LYS A 4 -3.043 4.803 -6.361 1.00 0.00 C ATOM 50 CD LYS A 4 -4.155 5.683 -5.788 1.00 0.00 C ATOM 51 CE LYS A 4 -5.466 4.895 -5.758 1.00 0.00 C ATOM 52 NZ LYS A 4 -5.346 3.766 -4.792 1.00 0.00 N ATOM 0 H LYS A 4 -1.635 5.498 -4.013 1.00 0.00 H new ATOM 0 HA LYS A 4 -0.437 3.971 -6.187 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -1.926 6.641 -6.142 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -1.515 5.728 -7.580 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -3.349 4.394 -7.324 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -2.857 3.957 -5.699 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -3.892 6.010 -4.782 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -4.272 6.581 -6.395 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -6.289 5.549 -5.469 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -5.696 4.513 -6.753 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -6.290 3.379 -4.592 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -4.746 3.022 -5.201 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -4.918 4.109 -3.908 1.00 0.00 H new ATOM 66 N GLU A 5 1.219 6.208 -4.794 1.00 0.00 N ATOM 67 CA GLU A 5 2.433 7.018 -4.815 1.00 0.00 C ATOM 68 C GLU A 5 3.652 6.175 -4.453 1.00 0.00 C ATOM 69 O GLU A 5 4.766 6.689 -4.360 1.00 0.00 O ATOM 70 CB GLU A 5 2.300 8.176 -3.827 1.00 0.00 C ATOM 71 CG GLU A 5 0.953 8.871 -4.033 1.00 0.00 C ATOM 72 CD GLU A 5 0.820 9.332 -5.481 1.00 0.00 C ATOM 73 OE1 GLU A 5 1.613 10.162 -5.893 1.00 0.00 O ATOM 74 OE2 GLU A 5 -0.075 8.849 -6.157 1.00 0.00 O ATOM 0 H GLU A 5 0.866 5.994 -3.861 1.00 0.00 H new ATOM 0 HA GLU A 5 2.567 7.410 -5.823 1.00 0.00 H new ATOM 0 HB2 GLU A 5 2.378 7.806 -2.805 1.00 0.00 H new ATOM 0 HB3 GLU A 5 3.114 8.887 -3.972 1.00 0.00 H new ATOM 0 HG2 GLU A 5 0.140 8.188 -3.784 1.00 0.00 H new ATOM 0 HG3 GLU A 5 0.869 9.725 -3.361 1.00 0.00 H new ATOM 81 N CYS A 6 3.431 4.878 -4.252 1.00 0.00 N ATOM 82 CA CYS A 6 4.519 3.972 -3.901 1.00 0.00 C ATOM 83 C CYS A 6 4.453 2.704 -4.747 1.00 0.00 C ATOM 84 O CYS A 6 5.482 2.165 -5.156 1.00 0.00 O ATOM 85 CB CYS A 6 4.437 3.604 -2.419 1.00 0.00 C ATOM 86 SG CYS A 6 3.198 2.305 -2.188 1.00 0.00 S ATOM 0 H CYS A 6 2.515 4.434 -4.326 1.00 0.00 H new ATOM 0 HA CYS A 6 5.465 4.478 -4.096 1.00 0.00 H new ATOM 0 HB2 CYS A 6 5.409 3.262 -2.064 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.173 4.482 -1.829 1.00 0.00 H new ATOM 91 N SER A 7 3.237 2.235 -5.007 1.00 0.00 N ATOM 92 CA SER A 7 3.050 1.029 -5.805 1.00 0.00 C ATOM 93 C SER A 7 3.796 1.148 -7.131 1.00 0.00 C ATOM 94 O SER A 7 4.338 2.205 -7.453 1.00 0.00 O ATOM 95 CB SER A 7 1.563 0.805 -6.072 1.00 0.00 C ATOM 96 OG SER A 7 1.027 1.944 -6.733 1.00 0.00 O ATOM 0 H SER A 7 2.373 2.667 -4.680 1.00 0.00 H new ATOM 0 HA SER A 7 3.449 0.180 -5.249 1.00 0.00 H new ATOM 0 HB2 SER A 7 1.422 -0.085 -6.685 1.00 0.00 H new ATOM 0 HB3 SER A 7 1.035 0.633 -5.134 1.00 0.00 H new ATOM 0 HG SER A 7 0.073 1.802 -6.907 1.00 0.00 H new ATOM 102 N GLY A 8 3.816 0.057 -7.892 1.00 0.00 N ATOM 103 CA GLY A 8 4.497 0.046 -9.183 1.00 0.00 C ATOM 104 C GLY A 8 3.572 -0.461 -10.283 1.00 0.00 C ATOM 105 O GLY A 8 2.885 0.322 -10.940 1.00 0.00 O ATOM 0 H GLY A 8 3.371 -0.826 -7.639 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.840 1.052 -9.426 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.382 -0.588 -9.126 1.00 0.00 H new ATOM 109 N SER A 9 3.558 -1.775 -10.479 1.00 0.00 N ATOM 110 CA SER A 9 2.713 -2.374 -11.504 1.00 0.00 C ATOM 111 C SER A 9 2.314 -3.791 -11.107 1.00 0.00 C ATOM 112 O SER A 9 1.161 -4.188 -11.276 1.00 0.00 O ATOM 113 CB SER A 9 3.452 -2.404 -12.841 1.00 0.00 C ATOM 114 OG SER A 9 3.541 -1.082 -13.356 1.00 0.00 O ATOM 0 H SER A 9 4.118 -2.441 -9.946 1.00 0.00 H new ATOM 0 HA SER A 9 1.812 -1.769 -11.604 1.00 0.00 H new ATOM 0 HB2 SER A 9 4.449 -2.824 -12.709 1.00 0.00 H new ATOM 0 HB3 SER A 9 2.926 -3.047 -13.546 1.00 0.00 H new ATOM 0 HG SER A 9 3.202 -0.448 -12.690 1.00 0.00 H new ATOM 120 N ARG A 10 3.274 -4.546 -10.578 1.00 0.00 N ATOM 121 CA ARG A 10 3.017 -5.920 -10.157 1.00 0.00 C ATOM 122 C ARG A 10 3.201 -6.059 -8.649 1.00 0.00 C ATOM 123 O ARG A 10 3.181 -7.167 -8.112 1.00 0.00 O ATOM 124 CB ARG A 10 3.966 -6.877 -10.881 1.00 0.00 C ATOM 125 CG ARG A 10 5.410 -6.567 -10.479 1.00 0.00 C ATOM 126 CD ARG A 10 6.312 -6.631 -11.714 1.00 0.00 C ATOM 127 NE ARG A 10 7.692 -6.342 -11.345 1.00 0.00 N ATOM 128 CZ ARG A 10 8.408 -7.205 -10.633 1.00 0.00 C ATOM 129 NH1 ARG A 10 7.877 -8.334 -10.249 1.00 0.00 N ATOM 130 NH2 ARG A 10 9.642 -6.923 -10.316 1.00 0.00 N ATOM 0 H ARG A 10 4.233 -4.231 -10.431 1.00 0.00 H new ATOM 0 HA ARG A 10 1.988 -6.172 -10.412 1.00 0.00 H new ATOM 0 HB2 ARG A 10 3.721 -7.909 -10.629 1.00 0.00 H new ATOM 0 HB3 ARG A 10 3.848 -6.776 -11.960 1.00 0.00 H new ATOM 0 HG2 ARG A 10 5.467 -5.578 -10.025 1.00 0.00 H new ATOM 0 HG3 ARG A 10 5.751 -7.282 -9.730 1.00 0.00 H new ATOM 0 HD2 ARG A 10 6.249 -7.620 -12.169 1.00 0.00 H new ATOM 0 HD3 ARG A 10 5.970 -5.914 -12.461 1.00 0.00 H new ATOM 0 HE ARG A 10 8.115 -5.462 -11.639 1.00 0.00 H new ATOM 0 HH11 ARG A 10 6.912 -8.554 -10.496 1.00 0.00 H new ATOM 0 HH12 ARG A 10 8.427 -8.996 -9.702 1.00 0.00 H new ATOM 0 HH21 ARG A 10 10.056 -6.040 -10.615 1.00 0.00 H new ATOM 0 HH22 ARG A 10 10.192 -7.585 -9.769 1.00 0.00 H new ATOM 144 N ARG A 11 3.378 -4.929 -7.972 1.00 0.00 N ATOM 145 CA ARG A 11 3.561 -4.937 -6.525 1.00 0.00 C ATOM 146 C ARG A 11 2.892 -3.719 -5.894 1.00 0.00 C ATOM 147 O ARG A 11 2.709 -2.691 -6.547 1.00 0.00 O ATOM 148 CB ARG A 11 5.053 -4.937 -6.186 1.00 0.00 C ATOM 149 CG ARG A 11 5.259 -5.455 -4.759 1.00 0.00 C ATOM 150 CD ARG A 11 5.564 -6.950 -4.795 1.00 0.00 C ATOM 151 NE ARG A 11 4.794 -7.601 -5.849 1.00 0.00 N ATOM 152 CZ ARG A 11 4.589 -8.914 -5.840 1.00 0.00 C ATOM 153 NH1 ARG A 11 5.080 -9.644 -4.877 1.00 0.00 N ATOM 154 NH2 ARG A 11 3.899 -9.472 -6.796 1.00 0.00 N ATOM 0 H ARG A 11 3.399 -4.003 -8.398 1.00 0.00 H new ATOM 0 HA ARG A 11 3.099 -5.839 -6.124 1.00 0.00 H new ATOM 0 HB2 ARG A 11 5.596 -5.564 -6.893 1.00 0.00 H new ATOM 0 HB3 ARG A 11 5.457 -3.929 -6.279 1.00 0.00 H new ATOM 0 HG2 ARG A 11 6.079 -4.918 -4.281 1.00 0.00 H new ATOM 0 HG3 ARG A 11 4.366 -5.270 -4.162 1.00 0.00 H new ATOM 0 HD2 ARG A 11 6.629 -7.106 -4.965 1.00 0.00 H new ATOM 0 HD3 ARG A 11 5.326 -7.400 -3.831 1.00 0.00 H new ATOM 0 HE ARG A 11 4.406 -7.039 -6.606 1.00 0.00 H new ATOM 0 HH11 ARG A 11 5.621 -9.207 -4.131 1.00 0.00 H new ATOM 0 HH12 ARG A 11 4.923 -10.652 -4.870 1.00 0.00 H new ATOM 0 HH21 ARG A 11 3.517 -8.901 -7.550 1.00 0.00 H new ATOM 0 HH22 ARG A 11 3.741 -10.480 -6.790 1.00 0.00 H new ATOM 168 N THR A 12 2.532 -3.841 -4.622 1.00 0.00 N ATOM 169 CA THR A 12 1.886 -2.745 -3.909 1.00 0.00 C ATOM 170 C THR A 12 1.846 -3.027 -2.411 1.00 0.00 C ATOM 171 O THR A 12 1.731 -2.107 -1.601 1.00 0.00 O ATOM 172 CB THR A 12 0.463 -2.554 -4.434 1.00 0.00 C ATOM 173 OG1 THR A 12 0.513 -2.122 -5.786 1.00 0.00 O ATOM 174 CG2 THR A 12 -0.259 -1.507 -3.587 1.00 0.00 C ATOM 0 H THR A 12 2.675 -4.683 -4.065 1.00 0.00 H new ATOM 0 HA THR A 12 2.462 -1.835 -4.077 1.00 0.00 H new ATOM 0 HB THR A 12 -0.077 -3.499 -4.375 1.00 0.00 H new ATOM 0 HG1 THR A 12 1.446 -1.979 -6.049 1.00 0.00 H new ATOM 0 HG21 THR A 12 -1.273 -1.372 -3.962 1.00 0.00 H new ATOM 0 HG22 THR A 12 -0.297 -1.841 -2.550 1.00 0.00 H new ATOM 0 HG23 THR A 12 0.278 -0.560 -3.643 1.00 0.00 H new ATOM 182 N LYS A 13 1.944 -4.303 -2.050 1.00 0.00 N ATOM 183 CA LYS A 13 1.917 -4.696 -0.646 1.00 0.00 C ATOM 184 C LYS A 13 3.254 -4.392 0.023 1.00 0.00 C ATOM 185 O LYS A 13 3.437 -4.654 1.212 1.00 0.00 O ATOM 186 CB LYS A 13 1.613 -6.190 -0.526 1.00 0.00 C ATOM 187 CG LYS A 13 0.380 -6.529 -1.365 1.00 0.00 C ATOM 188 CD LYS A 13 0.793 -7.407 -2.547 1.00 0.00 C ATOM 189 CE LYS A 13 -0.437 -7.734 -3.396 1.00 0.00 C ATOM 190 NZ LYS A 13 -1.263 -8.760 -2.699 1.00 0.00 N ATOM 0 H LYS A 13 2.042 -5.078 -2.706 1.00 0.00 H new ATOM 0 HA LYS A 13 1.135 -4.125 -0.145 1.00 0.00 H new ATOM 0 HB2 LYS A 13 2.468 -6.774 -0.865 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.440 -6.454 0.517 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -0.358 -7.048 -0.753 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -0.091 -5.614 -1.725 1.00 0.00 H new ATOM 0 HD2 LYS A 13 1.539 -6.892 -3.152 1.00 0.00 H new ATOM 0 HD3 LYS A 13 1.254 -8.327 -2.187 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -1.025 -6.832 -3.566 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -0.129 -8.103 -4.374 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -2.002 -9.106 -3.343 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -0.658 -9.554 -2.408 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -1.706 -8.337 -1.859 1.00 0.00 H new ATOM 204 N LYS A 14 4.184 -3.840 -0.749 1.00 0.00 N ATOM 205 CA LYS A 14 5.502 -3.508 -0.221 1.00 0.00 C ATOM 206 C LYS A 14 5.441 -2.247 0.634 1.00 0.00 C ATOM 207 O LYS A 14 6.233 -2.078 1.562 1.00 0.00 O ATOM 208 CB LYS A 14 6.484 -3.296 -1.372 1.00 0.00 C ATOM 209 CG LYS A 14 6.322 -1.883 -1.935 1.00 0.00 C ATOM 210 CD LYS A 14 6.887 -1.833 -3.356 1.00 0.00 C ATOM 211 CE LYS A 14 6.813 -0.399 -3.883 1.00 0.00 C ATOM 212 NZ LYS A 14 6.518 -0.420 -5.344 1.00 0.00 N ATOM 0 H LYS A 14 4.051 -3.614 -1.735 1.00 0.00 H new ATOM 0 HA LYS A 14 5.840 -4.336 0.402 1.00 0.00 H new ATOM 0 HB2 LYS A 14 7.506 -3.444 -1.023 1.00 0.00 H new ATOM 0 HB3 LYS A 14 6.305 -4.033 -2.155 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.269 -1.601 -1.941 1.00 0.00 H new ATOM 0 HG3 LYS A 14 6.841 -1.165 -1.300 1.00 0.00 H new ATOM 0 HD2 LYS A 14 7.920 -2.181 -3.361 1.00 0.00 H new ATOM 0 HD3 LYS A 14 6.323 -2.501 -4.007 1.00 0.00 H new ATOM 0 HE2 LYS A 14 6.038 0.155 -3.353 1.00 0.00 H new ATOM 0 HE3 LYS A 14 7.756 0.116 -3.699 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 6.138 0.503 -5.635 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 7.392 -0.616 -5.872 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 5.818 -1.162 -5.546 1.00 0.00 H new ATOM 226 N CYS A 15 4.499 -1.368 0.311 1.00 0.00 N ATOM 227 CA CYS A 15 4.337 -0.119 1.053 1.00 0.00 C ATOM 228 C CYS A 15 2.910 0.018 1.574 1.00 0.00 C ATOM 229 O CYS A 15 2.679 0.586 2.640 1.00 0.00 O ATOM 230 CB CYS A 15 4.668 1.071 0.151 1.00 0.00 C ATOM 231 SG CYS A 15 3.158 2.009 -0.190 1.00 0.00 S ATOM 0 H CYS A 15 3.838 -1.494 -0.455 1.00 0.00 H new ATOM 0 HA CYS A 15 5.020 -0.134 1.902 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.406 1.712 0.633 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.110 0.722 -0.782 1.00 0.00 H new ATOM 236 N MET A 16 1.955 -0.507 0.815 1.00 0.00 N ATOM 237 CA MET A 16 0.555 -0.437 1.214 1.00 0.00 C ATOM 238 C MET A 16 0.360 -1.059 2.593 1.00 0.00 C ATOM 239 O MET A 16 -0.429 -0.569 3.400 1.00 0.00 O ATOM 240 CB MET A 16 -0.314 -1.174 0.195 1.00 0.00 C ATOM 241 CG MET A 16 -1.790 -0.913 0.495 1.00 0.00 C ATOM 242 SD MET A 16 -2.810 -1.627 -0.819 1.00 0.00 S ATOM 243 CE MET A 16 -2.331 -3.355 -0.572 1.00 0.00 C ATOM 0 H MET A 16 2.122 -0.982 -0.072 1.00 0.00 H new ATOM 0 HA MET A 16 0.260 0.611 1.255 1.00 0.00 H new ATOM 0 HB2 MET A 16 -0.073 -0.839 -0.814 1.00 0.00 H new ATOM 0 HB3 MET A 16 -0.108 -2.244 0.233 1.00 0.00 H new ATOM 0 HG2 MET A 16 -2.059 -1.350 1.457 1.00 0.00 H new ATOM 0 HG3 MET A 16 -1.973 0.159 0.570 1.00 0.00 H new ATOM 0 HE1 MET A 16 -3.130 -4.008 -0.923 1.00 0.00 H new ATOM 0 HE2 MET A 16 -1.420 -3.564 -1.132 1.00 0.00 H new ATOM 0 HE3 MET A 16 -2.154 -3.536 0.488 1.00 0.00 H new ATOM 253 N GLN A 17 1.083 -2.142 2.858 1.00 0.00 N ATOM 254 CA GLN A 17 0.979 -2.823 4.145 1.00 0.00 C ATOM 255 C GLN A 17 1.163 -1.834 5.293 1.00 0.00 C ATOM 256 O GLN A 17 0.264 -1.647 6.113 1.00 0.00 O ATOM 257 CB GLN A 17 2.037 -3.924 4.240 1.00 0.00 C ATOM 258 CG GLN A 17 1.504 -5.072 5.102 1.00 0.00 C ATOM 259 CD GLN A 17 0.461 -5.865 4.324 1.00 0.00 C ATOM 260 OE1 GLN A 17 0.808 -6.676 3.465 1.00 0.00 O ATOM 261 NE2 GLN A 17 -0.807 -5.681 4.576 1.00 0.00 N ATOM 0 H GLN A 17 1.743 -2.565 2.205 1.00 0.00 H new ATOM 0 HA GLN A 17 -0.014 -3.267 4.221 1.00 0.00 H new ATOM 0 HB2 GLN A 17 2.288 -4.289 3.244 1.00 0.00 H new ATOM 0 HB3 GLN A 17 2.954 -3.525 4.673 1.00 0.00 H new ATOM 0 HG2 GLN A 17 2.324 -5.726 5.399 1.00 0.00 H new ATOM 0 HG3 GLN A 17 1.064 -4.677 6.018 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -1.093 -5.009 5.288 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -1.511 -6.209 4.061 1.00 0.00 H new ATOM 270 N LYS A 18 2.333 -1.207 5.347 1.00 0.00 N ATOM 271 CA LYS A 18 2.621 -0.242 6.400 1.00 0.00 C ATOM 272 C LYS A 18 1.628 0.915 6.348 1.00 0.00 C ATOM 273 O LYS A 18 1.248 1.465 7.382 1.00 0.00 O ATOM 274 CB LYS A 18 4.046 0.293 6.242 1.00 0.00 C ATOM 275 CG LYS A 18 5.036 -0.874 6.279 1.00 0.00 C ATOM 276 CD LYS A 18 5.802 -0.936 4.956 1.00 0.00 C ATOM 277 CE LYS A 18 6.673 0.313 4.812 1.00 0.00 C ATOM 278 NZ LYS A 18 6.295 1.041 3.568 1.00 0.00 N ATOM 0 H LYS A 18 3.091 -1.348 4.680 1.00 0.00 H new ATOM 0 HA LYS A 18 2.528 -0.742 7.364 1.00 0.00 H new ATOM 0 HB2 LYS A 18 4.140 0.834 5.301 1.00 0.00 H new ATOM 0 HB3 LYS A 18 4.271 1.000 7.040 1.00 0.00 H new ATOM 0 HG2 LYS A 18 5.732 -0.748 7.109 1.00 0.00 H new ATOM 0 HG3 LYS A 18 4.504 -1.810 6.448 1.00 0.00 H new ATOM 0 HD2 LYS A 18 6.423 -1.831 4.925 1.00 0.00 H new ATOM 0 HD3 LYS A 18 5.104 -1.003 4.122 1.00 0.00 H new ATOM 0 HE2 LYS A 18 6.544 0.961 5.679 1.00 0.00 H new ATOM 0 HE3 LYS A 18 7.726 0.033 4.777 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 6.649 2.018 3.616 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 6.712 0.561 2.745 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 5.259 1.053 3.474 1.00 0.00 H new ATOM 292 N CYS A 19 1.211 1.274 5.140 1.00 0.00 N ATOM 293 CA CYS A 19 0.260 2.366 4.963 1.00 0.00 C ATOM 294 C CYS A 19 -1.141 1.922 5.369 1.00 0.00 C ATOM 295 O CYS A 19 -2.005 2.748 5.661 1.00 0.00 O ATOM 296 CB CYS A 19 0.251 2.820 3.501 1.00 0.00 C ATOM 297 SG CYS A 19 0.147 4.626 3.426 1.00 0.00 S ATOM 0 H CYS A 19 1.513 0.829 4.273 1.00 0.00 H new ATOM 0 HA CYS A 19 0.565 3.198 5.598 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.155 2.477 2.998 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.595 2.375 2.977 1.00 0.00 H new ATOM 302 N ASN A 20 -1.356 0.611 5.388 1.00 0.00 N ATOM 303 CA ASN A 20 -2.656 0.065 5.762 1.00 0.00 C ATOM 304 C ASN A 20 -2.838 0.113 7.275 1.00 0.00 C ATOM 305 O ASN A 20 -3.931 0.384 7.771 1.00 0.00 O ATOM 306 CB ASN A 20 -2.780 -1.380 5.274 1.00 0.00 C ATOM 307 CG ASN A 20 -4.219 -1.861 5.430 1.00 0.00 C ATOM 308 OD1 ASN A 20 -4.542 -2.551 6.397 1.00 0.00 O ATOM 309 ND2 ASN A 20 -5.106 -1.538 4.530 1.00 0.00 N ATOM 0 H ASN A 20 -0.653 -0.089 5.151 1.00 0.00 H new ATOM 0 HA ASN A 20 -3.432 0.670 5.293 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -2.477 -1.447 4.229 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -2.109 -2.024 5.843 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -6.070 -1.857 4.626 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -4.836 -0.966 3.730 1.00 0.00 H new ATOM 316 N ARG A 21 -1.758 -0.150 8.005 1.00 0.00 N ATOM 317 CA ARG A 21 -1.812 -0.131 9.461 1.00 0.00 C ATOM 318 C ARG A 21 -1.908 1.303 9.971 1.00 0.00 C ATOM 319 O ARG A 21 -2.594 1.575 10.957 1.00 0.00 O ATOM 320 CB ARG A 21 -0.561 -0.802 10.038 1.00 0.00 C ATOM 321 CG ARG A 21 -0.940 -2.145 10.666 1.00 0.00 C ATOM 322 CD ARG A 21 -1.715 -1.900 11.962 1.00 0.00 C ATOM 323 NE ARG A 21 -2.908 -2.738 12.003 1.00 0.00 N ATOM 324 CZ ARG A 21 -3.629 -2.855 13.113 1.00 0.00 C ATOM 325 NH1 ARG A 21 -3.273 -2.212 14.192 1.00 0.00 N ATOM 326 NH2 ARG A 21 -4.692 -3.611 13.125 1.00 0.00 N ATOM 0 H ARG A 21 -0.843 -0.377 7.615 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.697 -0.679 9.784 1.00 0.00 H new ATOM 0 HB2 ARG A 21 0.178 -0.953 9.251 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -0.102 -0.156 10.787 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -1.547 -2.726 9.971 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -0.043 -2.729 10.871 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -1.080 -2.117 12.821 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -1.997 -0.850 12.032 1.00 0.00 H new ATOM 0 HE ARG A 21 -3.194 -3.243 11.164 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -2.442 -1.620 14.182 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -3.826 -2.301 15.045 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -4.970 -4.113 12.282 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -5.245 -3.700 13.978 1.00 0.00 H new ATOM 340 N GLU A 22 -1.220 2.215 9.292 1.00 0.00 N ATOM 341 CA GLU A 22 -1.239 3.618 9.685 1.00 0.00 C ATOM 342 C GLU A 22 -2.661 4.168 9.624 1.00 0.00 C ATOM 343 O GLU A 22 -3.016 5.083 10.366 1.00 0.00 O ATOM 344 CB GLU A 22 -0.335 4.432 8.757 1.00 0.00 C ATOM 345 CG GLU A 22 0.948 4.812 9.499 1.00 0.00 C ATOM 346 CD GLU A 22 1.975 5.362 8.515 1.00 0.00 C ATOM 347 OE1 GLU A 22 1.806 6.490 8.080 1.00 0.00 O ATOM 348 OE2 GLU A 22 2.916 4.648 8.209 1.00 0.00 O ATOM 0 H GLU A 22 -0.647 2.010 8.474 1.00 0.00 H new ATOM 0 HA GLU A 22 -0.873 3.697 10.709 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.094 3.852 7.866 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -0.854 5.330 8.422 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.729 5.557 10.263 1.00 0.00 H new ATOM 0 HG3 GLU A 22 1.354 3.940 10.011 1.00 0.00 H new ATOM 355 N HIS A 23 -3.470 3.602 8.733 1.00 0.00 N ATOM 356 CA HIS A 23 -4.852 4.044 8.582 1.00 0.00 C ATOM 357 C HIS A 23 -5.768 3.267 9.521 1.00 0.00 C ATOM 358 O HIS A 23 -6.947 3.590 9.662 1.00 0.00 O ATOM 359 CB HIS A 23 -5.311 3.841 7.136 1.00 0.00 C ATOM 360 CG HIS A 23 -6.509 2.934 7.113 1.00 0.00 C ATOM 361 ND1 HIS A 23 -6.394 1.554 7.191 1.00 0.00 N ATOM 362 CD2 HIS A 23 -7.855 3.192 7.021 1.00 0.00 C ATOM 363 CE1 HIS A 23 -7.636 1.040 7.144 1.00 0.00 C ATOM 364 NE2 HIS A 23 -8.564 1.995 7.040 1.00 0.00 N ATOM 0 H HIS A 23 -3.195 2.843 8.110 1.00 0.00 H new ATOM 0 HA HIS A 23 -4.904 5.103 8.834 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -5.560 4.801 6.684 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -4.504 3.410 6.544 1.00 0.00 H new ATOM 0 HD1 HIS A 23 -5.525 1.025 7.270 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -8.296 4.175 6.945 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -7.856 -0.017 7.185 1.00 0.00 H new ATOM 373 N GLY A 24 -5.218 2.241 10.163 1.00 0.00 N ATOM 374 CA GLY A 24 -5.995 1.424 11.087 1.00 0.00 C ATOM 375 C GLY A 24 -5.778 1.876 12.527 1.00 0.00 C ATOM 376 O GLY A 24 -6.402 1.355 13.452 1.00 0.00 O ATOM 0 H GLY A 24 -4.244 1.957 10.061 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -7.054 1.491 10.836 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -5.708 0.378 10.983 1.00 0.00 H new ATOM 380 N HIS A 25 -4.890 2.847 12.710 1.00 0.00 N ATOM 381 CA HIS A 25 -4.598 3.361 14.042 1.00 0.00 C ATOM 382 C HIS A 25 -5.890 3.646 14.803 1.00 0.00 C ATOM 383 O HIS A 25 -6.157 3.029 15.835 1.00 0.00 O ATOM 384 CB HIS A 25 -3.772 4.643 13.940 1.00 0.00 C ATOM 385 CG HIS A 25 -2.674 4.618 14.967 1.00 0.00 C ATOM 386 ND1 HIS A 25 -2.809 3.956 16.178 1.00 0.00 N ATOM 387 CD2 HIS A 25 -1.415 5.167 14.979 1.00 0.00 C ATOM 388 CE1 HIS A 25 -1.662 4.122 16.861 1.00 0.00 C ATOM 389 NE2 HIS A 25 -0.778 4.853 16.176 1.00 0.00 N ATOM 0 H HIS A 25 -4.363 3.291 11.958 1.00 0.00 H new ATOM 0 HA HIS A 25 -4.029 2.605 14.584 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -3.347 4.735 12.941 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -4.410 5.512 14.096 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -0.985 5.753 14.181 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -1.478 3.714 17.844 1.00 0.00 H new ATOM 0 HE2 HIS A 25 0.161 5.123 16.468 1.00 0.00 H new HETATM 398 N NH2 A 26 -6.712 4.554 14.354 1.00 0.00 N TER 401 NH2 A 26