USER MOD reduce.3.24.130724 H: found=0, std=0, add=177, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 178 hydrogens (15 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 NoAdj-H: A 21 LYN HA : A 21 LYN CA : A 21 LYN N :(H bumps) USER MOD NoAdj-H: A 21 LYN H2 : A 21 LYN N : A 20 LYS C :(H bumps) USER MOD NoAdj-H: A 21 LYN H : A 21 LYN NT : A 21 LYN C :(H bumps) USER MOD NoAdj-H: A 21 LYN H : A 21 LYN N : A 20 LYS C :(H bumps) USER MOD Set 1.1: A 13 TYR OH : rot 180:sc= -0.125 USER MOD Set 1.2: A 17 MET CE :methyl 143:sc= -1.04 (180deg=-1.67) USER MOD Set 2.1: A 11 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 HIS : no HD1:sc= -0.147 X(o=-0.15,f=-0.0094) USER MOD Single : A 1 HIS N :NH3+ -108:sc= 0.0298 (180deg=0) USER MOD Single : A 2 SER OG : rot 9:sc= 1.04 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.44 USER MOD Single : A 9 SER OG : rot 180:sc= 0.00699 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= -0.647 X(o=-0.65,f=-0.63) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYN NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 3.225 6.220 5.370 1.00 0.00 N ATOM 2 CA HIS A 1 3.122 5.302 4.200 1.00 0.00 C ATOM 3 C HIS A 1 4.499 4.711 3.894 1.00 0.00 C ATOM 4 O HIS A 1 5.513 5.362 4.046 1.00 0.00 O ATOM 5 CB HIS A 1 2.622 6.081 2.983 1.00 0.00 C ATOM 6 CG HIS A 1 2.277 5.120 1.879 1.00 0.00 C ATOM 7 ND1 HIS A 1 2.476 5.427 0.542 1.00 0.00 N ATOM 8 CD2 HIS A 1 1.748 3.853 1.898 1.00 0.00 C ATOM 9 CE1 HIS A 1 2.072 4.368 -0.182 1.00 0.00 C ATOM 10 NE2 HIS A 1 1.619 3.380 0.595 1.00 0.00 N ATOM 0 H1 HIS A 1 2.774 5.780 6.197 1.00 0.00 H new ATOM 0 H2 HIS A 1 4.227 6.405 5.579 1.00 0.00 H new ATOM 0 H3 HIS A 1 2.746 7.117 5.151 1.00 0.00 H new ATOM 0 HA HIS A 1 2.423 4.498 4.430 1.00 0.00 H new ATOM 0 HB2 HIS A 1 1.747 6.673 3.251 1.00 0.00 H new ATOM 0 HB3 HIS A 1 3.388 6.780 2.645 1.00 0.00 H new ATOM 0 HD2 HIS A 1 1.474 3.307 2.788 1.00 0.00 H new ATOM 0 HE1 HIS A 1 2.109 4.322 -1.260 1.00 0.00 H new ATOM 0 HE2 HIS A 1 1.257 2.474 0.298 1.00 0.00 H new ATOM 20 N SER A 2 4.544 3.481 3.460 1.00 0.00 N ATOM 21 CA SER A 2 5.856 2.852 3.142 1.00 0.00 C ATOM 22 C SER A 2 5.633 1.621 2.261 1.00 0.00 C ATOM 23 O SER A 2 4.536 1.105 2.167 1.00 0.00 O ATOM 24 CB SER A 2 6.546 2.429 4.438 1.00 0.00 C ATOM 25 OG SER A 2 7.190 3.555 5.018 1.00 0.00 O ATOM 0 H SER A 2 3.729 2.885 3.312 1.00 0.00 H new ATOM 0 HA SER A 2 6.482 3.570 2.613 1.00 0.00 H new ATOM 0 HB2 SER A 2 5.816 2.015 5.134 1.00 0.00 H new ATOM 0 HB3 SER A 2 7.274 1.644 4.236 1.00 0.00 H new ATOM 0 HG SER A 2 6.927 4.367 4.536 1.00 0.00 H new ATOM 31 N ASP A 3 6.661 1.146 1.611 1.00 0.00 N ATOM 32 CA ASP A 3 6.499 -0.051 0.735 1.00 0.00 C ATOM 33 C ASP A 3 7.867 -0.482 0.189 1.00 0.00 C ATOM 34 O ASP A 3 8.166 -0.270 -0.970 1.00 0.00 O ATOM 35 CB ASP A 3 5.589 0.314 -0.435 1.00 0.00 C ATOM 36 CG ASP A 3 5.042 -0.962 -1.077 1.00 0.00 C ATOM 37 OD1 ASP A 3 4.110 -1.525 -0.528 1.00 0.00 O ATOM 38 OD2 ASP A 3 5.565 -1.353 -2.108 1.00 0.00 O ATOM 0 H ASP A 3 7.604 1.533 1.648 1.00 0.00 H new ATOM 0 HA ASP A 3 6.065 -0.869 1.310 1.00 0.00 H new ATOM 0 HB2 ASP A 3 4.767 0.940 -0.088 1.00 0.00 H new ATOM 0 HB3 ASP A 3 6.143 0.895 -1.172 1.00 0.00 H new ATOM 43 N GLY A 4 8.709 -1.076 0.999 1.00 0.00 N ATOM 44 CA GLY A 4 10.047 -1.491 0.487 1.00 0.00 C ATOM 45 C GLY A 4 10.907 -0.243 0.302 1.00 0.00 C ATOM 46 O GLY A 4 11.298 0.391 1.261 1.00 0.00 O ATOM 0 H GLY A 4 8.529 -1.288 1.980 1.00 0.00 H new ATOM 0 HA2 GLY A 4 10.523 -2.178 1.187 1.00 0.00 H new ATOM 0 HA3 GLY A 4 9.942 -2.022 -0.459 1.00 0.00 H new ATOM 50 N ILE A 5 11.192 0.118 -0.923 1.00 0.00 N ATOM 51 CA ILE A 5 12.021 1.336 -1.180 1.00 0.00 C ATOM 52 C ILE A 5 11.649 2.438 -0.183 1.00 0.00 C ATOM 53 O ILE A 5 12.461 3.274 0.157 1.00 0.00 O ATOM 54 CB ILE A 5 11.779 1.816 -2.616 1.00 0.00 C ATOM 55 CG1 ILE A 5 12.221 3.277 -2.765 1.00 0.00 C ATOM 56 CG2 ILE A 5 10.293 1.698 -2.943 1.00 0.00 C ATOM 57 CD1 ILE A 5 11.836 3.788 -4.154 1.00 0.00 C ATOM 0 H ILE A 5 10.886 -0.379 -1.759 1.00 0.00 H new ATOM 0 HA ILE A 5 13.077 1.095 -1.054 1.00 0.00 H new ATOM 0 HB ILE A 5 12.358 1.199 -3.302 1.00 0.00 H new ATOM 0 HG12 ILE A 5 11.750 3.891 -1.997 1.00 0.00 H new ATOM 0 HG13 ILE A 5 13.298 3.358 -2.622 1.00 0.00 H new ATOM 0 HG21 ILE A 5 10.117 2.038 -3.963 1.00 0.00 H new ATOM 0 HG22 ILE A 5 9.981 0.658 -2.849 1.00 0.00 H new ATOM 0 HG23 ILE A 5 9.718 2.313 -2.251 1.00 0.00 H new ATOM 0 HD11 ILE A 5 12.150 4.826 -4.260 1.00 0.00 H new ATOM 0 HD12 ILE A 5 12.328 3.181 -4.914 1.00 0.00 H new ATOM 0 HD13 ILE A 5 10.755 3.721 -4.280 1.00 0.00 H new ATOM 69 N PHE A 6 10.436 2.447 0.291 1.00 0.00 N ATOM 70 CA PHE A 6 10.036 3.494 1.269 1.00 0.00 C ATOM 71 C PHE A 6 9.859 2.864 2.653 1.00 0.00 C ATOM 72 O PHE A 6 8.753 2.651 3.107 1.00 0.00 O ATOM 73 CB PHE A 6 8.721 4.127 0.826 1.00 0.00 C ATOM 74 CG PHE A 6 9.008 5.469 0.206 1.00 0.00 C ATOM 75 CD1 PHE A 6 9.278 6.572 1.024 1.00 0.00 C ATOM 76 CD2 PHE A 6 9.005 5.610 -1.185 1.00 0.00 C ATOM 77 CE1 PHE A 6 9.545 7.820 0.447 1.00 0.00 C ATOM 78 CE2 PHE A 6 9.272 6.857 -1.762 1.00 0.00 C ATOM 79 CZ PHE A 6 9.542 7.962 -0.946 1.00 0.00 C ATOM 0 H PHE A 6 9.707 1.778 0.045 1.00 0.00 H new ATOM 0 HA PHE A 6 10.811 4.259 1.317 1.00 0.00 H new ATOM 0 HB2 PHE A 6 8.215 3.481 0.108 1.00 0.00 H new ATOM 0 HB3 PHE A 6 8.052 4.241 1.679 1.00 0.00 H new ATOM 0 HD1 PHE A 6 9.280 6.461 2.098 1.00 0.00 H new ATOM 0 HD2 PHE A 6 8.797 4.757 -1.814 1.00 0.00 H new ATOM 0 HE1 PHE A 6 9.753 8.673 1.076 1.00 0.00 H new ATOM 0 HE2 PHE A 6 9.270 6.967 -2.836 1.00 0.00 H new ATOM 0 HZ PHE A 6 9.748 8.924 -1.391 1.00 0.00 H new ATOM 89 N THR A 7 10.936 2.567 3.332 1.00 0.00 N ATOM 90 CA THR A 7 10.815 1.959 4.684 1.00 0.00 C ATOM 91 C THR A 7 12.211 1.769 5.280 1.00 0.00 C ATOM 92 O THR A 7 13.070 2.616 5.141 1.00 0.00 O ATOM 93 CB THR A 7 10.094 0.612 4.586 1.00 0.00 C ATOM 94 OG1 THR A 7 9.911 0.080 5.890 1.00 0.00 O ATOM 95 CG2 THR A 7 10.921 -0.362 3.749 1.00 0.00 C ATOM 0 H THR A 7 11.891 2.720 3.007 1.00 0.00 H new ATOM 0 HA THR A 7 10.236 2.618 5.330 1.00 0.00 H new ATOM 0 HB THR A 7 9.124 0.757 4.109 1.00 0.00 H new ATOM 0 HG1 THR A 7 9.448 -0.782 5.830 1.00 0.00 H new ATOM 0 HG21 THR A 7 10.401 -1.318 3.684 1.00 0.00 H new ATOM 0 HG22 THR A 7 11.059 0.045 2.747 1.00 0.00 H new ATOM 0 HG23 THR A 7 11.894 -0.509 4.218 1.00 0.00 H new ATOM 103 N ASP A 8 12.449 0.676 5.953 1.00 0.00 N ATOM 104 CA ASP A 8 13.793 0.468 6.555 1.00 0.00 C ATOM 105 C ASP A 8 14.623 -0.470 5.679 1.00 0.00 C ATOM 106 O ASP A 8 15.674 -0.098 5.195 1.00 0.00 O ATOM 107 CB ASP A 8 13.638 -0.137 7.950 1.00 0.00 C ATOM 108 CG ASP A 8 15.004 -0.599 8.462 1.00 0.00 C ATOM 109 OD1 ASP A 8 15.905 0.222 8.510 1.00 0.00 O ATOM 110 OD2 ASP A 8 15.125 -1.765 8.798 1.00 0.00 O ATOM 0 H ASP A 8 11.777 -0.075 6.110 1.00 0.00 H new ATOM 0 HA ASP A 8 14.303 1.428 6.627 1.00 0.00 H new ATOM 0 HB2 ASP A 8 13.213 0.599 8.632 1.00 0.00 H new ATOM 0 HB3 ASP A 8 12.946 -0.979 7.918 1.00 0.00 H new ATOM 115 N SER A 9 14.169 -1.682 5.482 1.00 0.00 N ATOM 116 CA SER A 9 14.944 -2.647 4.642 1.00 0.00 C ATOM 117 C SER A 9 15.584 -1.913 3.458 1.00 0.00 C ATOM 118 O SER A 9 16.789 -1.850 3.334 1.00 0.00 O ATOM 119 CB SER A 9 14.018 -3.732 4.109 1.00 0.00 C ATOM 120 OG SER A 9 12.698 -3.216 3.995 1.00 0.00 O ATOM 0 H SER A 9 13.296 -2.045 5.866 1.00 0.00 H new ATOM 0 HA SER A 9 15.722 -3.099 5.258 1.00 0.00 H new ATOM 0 HB2 SER A 9 14.369 -4.079 3.137 1.00 0.00 H new ATOM 0 HB3 SER A 9 14.027 -4.593 4.777 1.00 0.00 H new ATOM 0 HG SER A 9 12.103 -3.914 3.650 1.00 0.00 H new ATOM 126 N TYR A 10 14.790 -1.354 2.587 1.00 0.00 N ATOM 127 CA TYR A 10 15.363 -0.626 1.424 1.00 0.00 C ATOM 128 C TYR A 10 16.511 0.266 1.906 1.00 0.00 C ATOM 129 O TYR A 10 17.606 0.228 1.382 1.00 0.00 O ATOM 130 CB TYR A 10 14.249 0.208 0.762 1.00 0.00 C ATOM 131 CG TYR A 10 14.527 1.697 0.866 1.00 0.00 C ATOM 132 CD1 TYR A 10 15.259 2.347 -0.136 1.00 0.00 C ATOM 133 CD2 TYR A 10 14.052 2.422 1.966 1.00 0.00 C ATOM 134 CE1 TYR A 10 15.516 3.720 -0.036 1.00 0.00 C ATOM 135 CE2 TYR A 10 14.309 3.794 2.066 1.00 0.00 C ATOM 136 CZ TYR A 10 15.040 4.443 1.065 1.00 0.00 C ATOM 137 OH TYR A 10 15.293 5.796 1.163 1.00 0.00 O ATOM 0 H TYR A 10 13.771 -1.371 2.631 1.00 0.00 H new ATOM 0 HA TYR A 10 15.759 -1.326 0.688 1.00 0.00 H new ATOM 0 HB2 TYR A 10 14.158 -0.073 -0.287 1.00 0.00 H new ATOM 0 HB3 TYR A 10 13.294 -0.018 1.236 1.00 0.00 H new ATOM 0 HD1 TYR A 10 15.625 1.789 -0.985 1.00 0.00 H new ATOM 0 HD2 TYR A 10 13.487 1.922 2.738 1.00 0.00 H new ATOM 0 HE1 TYR A 10 16.081 4.221 -0.808 1.00 0.00 H new ATOM 0 HE2 TYR A 10 13.943 4.352 2.916 1.00 0.00 H new ATOM 0 HH TYR A 10 14.892 6.145 1.986 1.00 0.00 H new ATOM 147 N SER A 11 16.262 1.065 2.904 1.00 0.00 N ATOM 148 CA SER A 11 17.328 1.958 3.425 1.00 0.00 C ATOM 149 C SER A 11 18.598 1.134 3.644 1.00 0.00 C ATOM 150 O SER A 11 19.661 1.472 3.163 1.00 0.00 O ATOM 151 CB SER A 11 16.857 2.572 4.741 1.00 0.00 C ATOM 152 OG SER A 11 17.890 3.386 5.280 1.00 0.00 O ATOM 0 H SER A 11 15.364 1.137 3.381 1.00 0.00 H new ATOM 0 HA SER A 11 17.541 2.758 2.716 1.00 0.00 H new ATOM 0 HB2 SER A 11 15.959 3.167 4.576 1.00 0.00 H new ATOM 0 HB3 SER A 11 16.593 1.785 5.448 1.00 0.00 H new ATOM 0 HG SER A 11 17.588 3.782 6.124 1.00 0.00 H new ATOM 158 N ARG A 12 18.489 0.042 4.349 1.00 0.00 N ATOM 159 CA ARG A 12 19.682 -0.821 4.579 1.00 0.00 C ATOM 160 C ARG A 12 20.000 -1.567 3.282 1.00 0.00 C ATOM 161 O ARG A 12 21.105 -2.022 3.063 1.00 0.00 O ATOM 162 CB ARG A 12 19.380 -1.828 5.698 1.00 0.00 C ATOM 163 CG ARG A 12 18.459 -2.939 5.187 1.00 0.00 C ATOM 164 CD ARG A 12 18.513 -4.127 6.150 1.00 0.00 C ATOM 165 NE ARG A 12 18.006 -3.706 7.486 1.00 0.00 N ATOM 166 CZ ARG A 12 18.522 -4.216 8.570 1.00 0.00 C ATOM 167 NH1 ARG A 12 19.785 -4.029 8.843 1.00 0.00 N ATOM 168 NH2 ARG A 12 17.776 -4.913 9.383 1.00 0.00 N ATOM 0 H ARG A 12 17.625 -0.290 4.776 1.00 0.00 H new ATOM 0 HA ARG A 12 20.535 -0.211 4.875 1.00 0.00 H new ATOM 0 HB2 ARG A 12 20.310 -2.260 6.067 1.00 0.00 H new ATOM 0 HB3 ARG A 12 18.911 -1.317 6.538 1.00 0.00 H new ATOM 0 HG2 ARG A 12 17.437 -2.570 5.104 1.00 0.00 H new ATOM 0 HG3 ARG A 12 18.767 -3.251 4.189 1.00 0.00 H new ATOM 0 HD2 ARG A 12 17.912 -4.950 5.764 1.00 0.00 H new ATOM 0 HD3 ARG A 12 19.536 -4.493 6.236 1.00 0.00 H new ATOM 0 HE ARG A 12 17.255 -3.019 7.553 1.00 0.00 H new ATOM 0 HH11 ARG A 12 20.369 -3.484 8.208 1.00 0.00 H new ATOM 0 HH12 ARG A 12 20.188 -4.428 9.691 1.00 0.00 H new ATOM 0 HH21 ARG A 12 16.789 -5.059 9.171 1.00 0.00 H new ATOM 0 HH22 ARG A 12 18.180 -5.312 10.231 1.00 0.00 H new ATOM 182 N TYR A 13 19.024 -1.695 2.426 1.00 0.00 N ATOM 183 CA TYR A 13 19.233 -2.410 1.138 1.00 0.00 C ATOM 184 C TYR A 13 19.684 -1.403 0.069 1.00 0.00 C ATOM 185 O TYR A 13 19.916 -1.756 -1.070 1.00 0.00 O ATOM 186 CB TYR A 13 17.905 -3.100 0.748 1.00 0.00 C ATOM 187 CG TYR A 13 17.550 -2.855 -0.704 1.00 0.00 C ATOM 188 CD1 TYR A 13 17.160 -1.578 -1.127 1.00 0.00 C ATOM 189 CD2 TYR A 13 17.607 -3.908 -1.623 1.00 0.00 C ATOM 190 CE1 TYR A 13 16.830 -1.355 -2.468 1.00 0.00 C ATOM 191 CE2 TYR A 13 17.276 -3.686 -2.964 1.00 0.00 C ATOM 192 CZ TYR A 13 16.888 -2.409 -3.388 1.00 0.00 C ATOM 193 OH TYR A 13 16.562 -2.190 -4.710 1.00 0.00 O ATOM 0 H TYR A 13 18.082 -1.331 2.567 1.00 0.00 H new ATOM 0 HA TYR A 13 20.010 -3.169 1.229 1.00 0.00 H new ATOM 0 HB2 TYR A 13 17.986 -4.172 0.927 1.00 0.00 H new ATOM 0 HB3 TYR A 13 17.102 -2.730 1.386 1.00 0.00 H new ATOM 0 HD1 TYR A 13 17.114 -0.765 -0.417 1.00 0.00 H new ATOM 0 HD2 TYR A 13 17.907 -4.893 -1.297 1.00 0.00 H new ATOM 0 HE1 TYR A 13 16.530 -0.370 -2.794 1.00 0.00 H new ATOM 0 HE2 TYR A 13 17.320 -4.500 -3.673 1.00 0.00 H new ATOM 0 HH TYR A 13 16.656 -3.026 -5.213 1.00 0.00 H new ATOM 203 N ARG A 14 19.808 -0.153 0.428 1.00 0.00 N ATOM 204 CA ARG A 14 20.242 0.868 -0.566 1.00 0.00 C ATOM 205 C ARG A 14 21.752 1.087 -0.452 1.00 0.00 C ATOM 206 O ARG A 14 22.511 0.701 -1.319 1.00 0.00 O ATOM 207 CB ARG A 14 19.514 2.186 -0.293 1.00 0.00 C ATOM 208 CG ARG A 14 19.407 2.990 -1.590 1.00 0.00 C ATOM 209 CD ARG A 14 19.408 4.485 -1.267 1.00 0.00 C ATOM 210 NE ARG A 14 20.779 5.034 -1.458 1.00 0.00 N ATOM 211 CZ ARG A 14 21.230 5.261 -2.662 1.00 0.00 C ATOM 212 NH1 ARG A 14 20.471 5.858 -3.540 1.00 0.00 N ATOM 213 NH2 ARG A 14 22.438 4.892 -2.987 1.00 0.00 N ATOM 0 H ARG A 14 19.627 0.204 1.366 1.00 0.00 H new ATOM 0 HA ARG A 14 20.002 0.520 -1.571 1.00 0.00 H new ATOM 0 HB2 ARG A 14 18.520 1.988 0.107 1.00 0.00 H new ATOM 0 HB3 ARG A 14 20.052 2.761 0.460 1.00 0.00 H new ATOM 0 HG2 ARG A 14 20.241 2.749 -2.249 1.00 0.00 H new ATOM 0 HG3 ARG A 14 18.494 2.723 -2.121 1.00 0.00 H new ATOM 0 HD2 ARG A 14 18.702 5.008 -1.913 1.00 0.00 H new ATOM 0 HD3 ARG A 14 19.080 4.646 -0.240 1.00 0.00 H new ATOM 0 HE ARG A 14 21.366 5.233 -0.648 1.00 0.00 H new ATOM 0 HH11 ARG A 14 19.526 6.147 -3.285 1.00 0.00 H new ATOM 0 HH12 ARG A 14 20.822 6.036 -4.481 1.00 0.00 H new ATOM 0 HH21 ARG A 14 23.031 4.426 -2.300 1.00 0.00 H new ATOM 0 HH22 ARG A 14 22.790 5.070 -3.928 1.00 0.00 H new ATOM 227 N LYS A 15 22.194 1.704 0.611 1.00 0.00 N ATOM 228 CA LYS A 15 23.654 1.950 0.782 1.00 0.00 C ATOM 229 C LYS A 15 24.436 0.699 0.374 1.00 0.00 C ATOM 230 O LYS A 15 25.407 0.773 -0.353 1.00 0.00 O ATOM 231 CB LYS A 15 23.947 2.279 2.247 1.00 0.00 C ATOM 232 CG LYS A 15 23.572 3.735 2.528 1.00 0.00 C ATOM 233 CD LYS A 15 22.108 3.810 2.965 1.00 0.00 C ATOM 234 CE LYS A 15 21.968 4.810 4.114 1.00 0.00 C ATOM 235 NZ LYS A 15 21.086 4.235 5.169 1.00 0.00 N ATOM 0 H LYS A 15 21.605 2.049 1.369 1.00 0.00 H new ATOM 0 HA LYS A 15 23.956 2.787 0.153 1.00 0.00 H new ATOM 0 HB2 LYS A 15 23.382 1.614 2.900 1.00 0.00 H new ATOM 0 HB3 LYS A 15 25.003 2.116 2.463 1.00 0.00 H new ATOM 0 HG2 LYS A 15 24.216 4.144 3.306 1.00 0.00 H new ATOM 0 HG3 LYS A 15 23.727 4.340 1.635 1.00 0.00 H new ATOM 0 HD2 LYS A 15 21.482 4.114 2.126 1.00 0.00 H new ATOM 0 HD3 LYS A 15 21.761 2.826 3.281 1.00 0.00 H new ATOM 0 HE2 LYS A 15 22.948 5.041 4.531 1.00 0.00 H new ATOM 0 HE3 LYS A 15 21.549 5.747 3.746 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 20.991 4.915 5.950 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 20.148 4.036 4.767 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 21.503 3.352 5.527 1.00 0.00 H new ATOM 249 N GLN A 16 24.023 -0.450 0.839 1.00 0.00 N ATOM 250 CA GLN A 16 24.744 -1.705 0.477 1.00 0.00 C ATOM 251 C GLN A 16 25.084 -1.685 -1.015 1.00 0.00 C ATOM 252 O GLN A 16 26.197 -1.968 -1.412 1.00 0.00 O ATOM 253 CB GLN A 16 23.857 -2.918 0.777 1.00 0.00 C ATOM 254 CG GLN A 16 23.782 -3.141 2.289 1.00 0.00 C ATOM 255 CD GLN A 16 25.195 -3.169 2.874 1.00 0.00 C ATOM 256 OE1 GLN A 16 25.483 -2.478 3.831 1.00 0.00 O ATOM 257 NE2 GLN A 16 26.096 -3.944 2.335 1.00 0.00 N ATOM 0 H GLN A 16 23.218 -0.574 1.453 1.00 0.00 H new ATOM 0 HA GLN A 16 25.661 -1.773 1.063 1.00 0.00 H new ATOM 0 HB2 GLN A 16 22.857 -2.758 0.373 1.00 0.00 H new ATOM 0 HB3 GLN A 16 24.260 -3.805 0.288 1.00 0.00 H new ATOM 0 HG2 GLN A 16 23.200 -2.346 2.756 1.00 0.00 H new ATOM 0 HG3 GLN A 16 23.270 -4.079 2.504 1.00 0.00 H new ATOM 0 HE21 GLN A 16 25.855 -4.524 1.532 1.00 0.00 H new ATOM 0 HE22 GLN A 16 27.041 -3.969 2.717 1.00 0.00 H new ATOM 266 N MET A 17 24.133 -1.353 -1.845 1.00 0.00 N ATOM 267 CA MET A 17 24.400 -1.316 -3.311 1.00 0.00 C ATOM 268 C MET A 17 25.737 -0.624 -3.571 1.00 0.00 C ATOM 269 O MET A 17 26.724 -1.261 -3.883 1.00 0.00 O ATOM 270 CB MET A 17 23.281 -0.547 -4.014 1.00 0.00 C ATOM 271 CG MET A 17 21.973 -1.332 -3.903 1.00 0.00 C ATOM 272 SD MET A 17 21.188 -1.430 -5.530 1.00 0.00 S ATOM 273 CE MET A 17 19.681 -2.281 -5.003 1.00 0.00 C ATOM 0 H MET A 17 23.182 -1.106 -1.571 1.00 0.00 H new ATOM 0 HA MET A 17 24.439 -2.334 -3.698 1.00 0.00 H new ATOM 0 HB2 MET A 17 23.165 0.439 -3.564 1.00 0.00 H new ATOM 0 HB3 MET A 17 23.536 -0.391 -5.062 1.00 0.00 H new ATOM 0 HG2 MET A 17 22.169 -2.334 -3.521 1.00 0.00 H new ATOM 0 HG3 MET A 17 21.304 -0.846 -3.193 1.00 0.00 H new ATOM 0 HE1 MET A 17 18.832 -1.903 -5.572 1.00 0.00 H new ATOM 0 HE2 MET A 17 19.787 -3.352 -5.178 1.00 0.00 H new ATOM 0 HE3 MET A 17 19.515 -2.102 -3.941 1.00 0.00 H new ATOM 283 N ALA A 18 25.777 0.675 -3.451 1.00 0.00 N ATOM 284 CA ALA A 18 27.052 1.408 -3.694 1.00 0.00 C ATOM 285 C ALA A 18 28.208 0.643 -3.055 1.00 0.00 C ATOM 286 O ALA A 18 29.161 0.277 -3.715 1.00 0.00 O ATOM 287 CB ALA A 18 26.962 2.805 -3.081 1.00 0.00 C ATOM 0 H ALA A 18 24.982 1.260 -3.195 1.00 0.00 H new ATOM 0 HA ALA A 18 27.223 1.494 -4.767 1.00 0.00 H new ATOM 0 HB1 ALA A 18 27.894 3.341 -3.259 1.00 0.00 H new ATOM 0 HB2 ALA A 18 26.137 3.351 -3.539 1.00 0.00 H new ATOM 0 HB3 ALA A 18 26.791 2.721 -2.008 1.00 0.00 H new ATOM 293 N VAL A 19 28.126 0.402 -1.777 1.00 0.00 N ATOM 294 CA VAL A 19 29.215 -0.347 -1.076 1.00 0.00 C ATOM 295 C VAL A 19 29.727 -1.481 -1.980 1.00 0.00 C ATOM 296 O VAL A 19 30.909 -1.595 -2.233 1.00 0.00 O ATOM 297 CB VAL A 19 28.672 -0.929 0.241 1.00 0.00 C ATOM 298 CG1 VAL A 19 29.506 -2.140 0.672 1.00 0.00 C ATOM 299 CG2 VAL A 19 28.743 0.137 1.340 1.00 0.00 C ATOM 0 H VAL A 19 27.350 0.691 -1.182 1.00 0.00 H new ATOM 0 HA VAL A 19 30.039 0.331 -0.855 1.00 0.00 H new ATOM 0 HB VAL A 19 27.639 -1.239 0.085 1.00 0.00 H new ATOM 0 HG11 VAL A 19 29.110 -2.541 1.605 1.00 0.00 H new ATOM 0 HG12 VAL A 19 29.460 -2.907 -0.101 1.00 0.00 H new ATOM 0 HG13 VAL A 19 30.542 -1.835 0.819 1.00 0.00 H new ATOM 0 HG21 VAL A 19 28.358 -0.276 2.273 1.00 0.00 H new ATOM 0 HG22 VAL A 19 29.779 0.447 1.480 1.00 0.00 H new ATOM 0 HG23 VAL A 19 28.143 0.999 1.050 1.00 0.00 H new ATOM 309 N LYS A 20 28.849 -2.321 -2.465 1.00 0.00 N ATOM 310 CA LYS A 20 29.295 -3.440 -3.343 1.00 0.00 C ATOM 311 C LYS A 20 29.500 -2.929 -4.772 1.00 0.00 C ATOM 312 O LYS A 20 29.033 -3.522 -5.724 1.00 0.00 O ATOM 313 CB LYS A 20 28.232 -4.540 -3.347 1.00 0.00 C ATOM 314 CG LYS A 20 27.811 -4.851 -1.909 1.00 0.00 C ATOM 315 CD LYS A 20 26.512 -5.659 -1.922 1.00 0.00 C ATOM 316 CE LYS A 20 25.414 -4.850 -2.614 1.00 0.00 C ATOM 317 NZ LYS A 20 24.936 -5.589 -3.817 1.00 0.00 N ATOM 0 H LYS A 20 27.845 -2.279 -2.291 1.00 0.00 H new ATOM 0 HA LYS A 20 30.236 -3.839 -2.964 1.00 0.00 H new ATOM 0 HB2 LYS A 20 27.367 -4.222 -3.929 1.00 0.00 H new ATOM 0 HB3 LYS A 20 28.625 -5.438 -3.824 1.00 0.00 H new ATOM 0 HG2 LYS A 20 28.596 -5.412 -1.402 1.00 0.00 H new ATOM 0 HG3 LYS A 20 27.670 -3.925 -1.351 1.00 0.00 H new ATOM 0 HD2 LYS A 20 26.665 -6.604 -2.443 1.00 0.00 H new ATOM 0 HD3 LYS A 20 26.212 -5.901 -0.903 1.00 0.00 H new ATOM 0 HE2 LYS A 20 24.586 -4.678 -1.927 1.00 0.00 H new ATOM 0 HE3 LYS A 20 25.796 -3.871 -2.903 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 24.189 -5.039 -4.288 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 25.729 -5.731 -4.475 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 24.556 -6.513 -3.528 1.00 0.00 H new HETATM 331 N LYN A 21 30.197 -1.837 -4.932 1.00 0.00 N HETATM 332 CA LYN A 21 30.433 -1.296 -6.301 1.00 0.00 C HETATM 333 CB LYN A 21 29.090 -1.027 -6.985 1.00 0.00 C HETATM 334 CG LYN A 21 28.358 0.100 -6.253 1.00 0.00 C HETATM 335 CD LYN A 21 27.282 0.688 -7.168 1.00 0.00 C HETATM 336 CE LYN A 21 26.007 -0.149 -7.060 1.00 0.00 C HETATM 337 NZ LYN A 21 24.862 0.612 -7.635 1.00 0.00 N HETATM 338 C LYN A 21 31.226 0.009 -6.204 1.00 0.00 C HETATM 339 O LYN A 21 30.988 0.940 -6.948 1.00 0.00 O HETATM 340 NT LYN A 21 32.168 0.118 -5.308 1.00 0.00 N HETATM 0 HZ3 LYN A 21 24.012 0.054 -7.563 1.00 0.00 H new HETATM 0 HZ2 LYN A 21 24.740 1.484 -7.120 1.00 0.00 H new HETATM 0 HZ1 LYN A 21 25.050 0.820 -8.616 1.00 0.00 H new HETATM 0 HG3 LYN A 21 27.904 -0.281 -5.338 1.00 0.00 H new HETATM 0 HG2 LYN A 21 29.065 0.876 -5.959 1.00 0.00 H new HETATM 0 HE3 LYN A 21 26.133 -1.093 -7.590 1.00 0.00 H new HETATM 0 HE2 LYN A 21 25.807 -0.394 -6.017 1.00 0.00 H new HETATM 0 HD3 LYN A 21 27.076 1.721 -6.888 1.00 0.00 H new HETATM 0 HD2 LYN A 21 27.634 0.702 -8.199 1.00 0.00 H new HETATM 0 HB3 LYN A 21 29.250 -0.753 -8.028 1.00 0.00 H new HETATM 0 HB2 LYN A 21 28.482 -1.931 -6.983 1.00 0.00 H new HETATM 0 HA LYN A 21 30.998 -2.023 -6.885 1.00 0.00 H new HETATM 0 H2 LYN A 21 33.001 -0.307 -4.900 1.00 0.00 H new TER 356 LYN A 21