USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, 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 N : A 20 LYS C :(H bumps) USER MOD Set 1.1: A 13 TYR OH : rot 180:sc= -0.192 USER MOD Set 1.2: A 17 MET CE :methyl -133:sc= -3.78! (180deg=-3.98!) 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= -1.86! X(o=-1.9!,f=-1.7) USER MOD Single : A 1 HIS N :NH3+ -136:sc= -2.51! (180deg=-7.02!) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.296 USER MOD Single : A 9 SER OG : rot 180:sc= 0.0162 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= -1.86! K(o=-1.9!,f=-0.92) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= -0.0216 (180deg=-0.0216) USER MOD Single : A 21 LYN NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 6.510 5.887 0.292 1.00 0.00 N ATOM 2 CA HIS A 1 5.793 5.226 1.419 1.00 0.00 C ATOM 3 C HIS A 1 5.355 3.824 0.991 1.00 0.00 C ATOM 4 O HIS A 1 4.590 3.661 0.061 1.00 0.00 O ATOM 5 CB HIS A 1 4.561 6.053 1.792 1.00 0.00 C ATOM 6 CG HIS A 1 3.531 5.937 0.702 1.00 0.00 C ATOM 7 ND1 HIS A 1 3.556 6.739 -0.427 1.00 0.00 N ATOM 8 CD2 HIS A 1 2.441 5.115 0.553 1.00 0.00 C ATOM 9 CE1 HIS A 1 2.512 6.386 -1.199 1.00 0.00 C ATOM 10 NE2 HIS A 1 1.799 5.400 -0.648 1.00 0.00 N ATOM 0 H1 HIS A 1 7.361 6.362 0.653 1.00 0.00 H new ATOM 0 H2 HIS A 1 6.785 5.172 -0.412 1.00 0.00 H new ATOM 0 H3 HIS A 1 5.885 6.589 -0.153 1.00 0.00 H new ATOM 0 HA HIS A 1 6.457 5.152 2.280 1.00 0.00 H new ATOM 0 HB2 HIS A 1 4.147 5.702 2.737 1.00 0.00 H new ATOM 0 HB3 HIS A 1 4.840 7.097 1.934 1.00 0.00 H new ATOM 0 HD2 HIS A 1 2.129 4.361 1.261 1.00 0.00 H new ATOM 0 HE1 HIS A 1 2.279 6.844 -2.149 1.00 0.00 H new ATOM 0 HE2 HIS A 1 0.964 4.953 -1.026 1.00 0.00 H new ATOM 20 N SER A 2 5.829 2.809 1.660 1.00 0.00 N ATOM 21 CA SER A 2 5.431 1.424 1.284 1.00 0.00 C ATOM 22 C SER A 2 5.644 1.222 -0.213 1.00 0.00 C ATOM 23 O SER A 2 4.988 0.412 -0.837 1.00 0.00 O ATOM 24 CB SER A 2 3.954 1.223 1.587 1.00 0.00 C ATOM 25 OG SER A 2 3.748 1.264 2.993 1.00 0.00 O ATOM 0 H SER A 2 6.473 2.879 2.448 1.00 0.00 H new ATOM 0 HA SER A 2 6.034 0.713 1.850 1.00 0.00 H new ATOM 0 HB2 SER A 2 3.363 1.998 1.100 1.00 0.00 H new ATOM 0 HB3 SER A 2 3.617 0.267 1.187 1.00 0.00 H new ATOM 0 HG SER A 2 2.796 1.136 3.188 1.00 0.00 H new ATOM 31 N ASP A 3 6.533 1.964 -0.802 1.00 0.00 N ATOM 32 CA ASP A 3 6.752 1.822 -2.265 1.00 0.00 C ATOM 33 C ASP A 3 8.222 1.523 -2.556 1.00 0.00 C ATOM 34 O ASP A 3 8.853 2.183 -3.358 1.00 0.00 O ATOM 35 CB ASP A 3 6.348 3.125 -2.942 1.00 0.00 C ATOM 36 CG ASP A 3 6.176 2.895 -4.445 1.00 0.00 C ATOM 37 OD1 ASP A 3 5.239 2.207 -4.815 1.00 0.00 O ATOM 38 OD2 ASP A 3 6.983 3.412 -5.199 1.00 0.00 O ATOM 0 H ASP A 3 7.116 2.660 -0.337 1.00 0.00 H new ATOM 0 HA ASP A 3 6.152 0.996 -2.647 1.00 0.00 H new ATOM 0 HB2 ASP A 3 5.417 3.496 -2.512 1.00 0.00 H new ATOM 0 HB3 ASP A 3 7.106 3.888 -2.766 1.00 0.00 H new ATOM 43 N GLY A 4 8.772 0.531 -1.917 1.00 0.00 N ATOM 44 CA GLY A 4 10.206 0.190 -2.169 1.00 0.00 C ATOM 45 C GLY A 4 11.104 1.186 -1.434 1.00 0.00 C ATOM 46 O GLY A 4 11.233 1.132 -0.228 1.00 0.00 O ATOM 0 H GLY A 4 8.297 -0.059 -1.233 1.00 0.00 H new ATOM 0 HA2 GLY A 4 10.415 -0.824 -1.829 1.00 0.00 H new ATOM 0 HA3 GLY A 4 10.415 0.217 -3.239 1.00 0.00 H new ATOM 50 N ILE A 5 11.727 2.092 -2.154 1.00 0.00 N ATOM 51 CA ILE A 5 12.621 3.098 -1.497 1.00 0.00 C ATOM 52 C ILE A 5 12.021 3.509 -0.152 1.00 0.00 C ATOM 53 O ILE A 5 12.727 3.820 0.785 1.00 0.00 O ATOM 54 CB ILE A 5 12.775 4.321 -2.410 1.00 0.00 C ATOM 55 CG1 ILE A 5 13.243 5.535 -1.596 1.00 0.00 C ATOM 56 CG2 ILE A 5 11.434 4.636 -3.067 1.00 0.00 C ATOM 57 CD1 ILE A 5 13.214 6.785 -2.478 1.00 0.00 C ATOM 0 H ILE A 5 11.654 2.177 -3.168 1.00 0.00 H new ATOM 0 HA ILE A 5 13.605 2.661 -1.326 1.00 0.00 H new ATOM 0 HB ILE A 5 13.518 4.100 -3.176 1.00 0.00 H new ATOM 0 HG12 ILE A 5 12.598 5.675 -0.728 1.00 0.00 H new ATOM 0 HG13 ILE A 5 14.252 5.366 -1.219 1.00 0.00 H new ATOM 0 HG21 ILE A 5 11.542 5.505 -3.716 1.00 0.00 H new ATOM 0 HG22 ILE A 5 11.108 3.780 -3.658 1.00 0.00 H new ATOM 0 HG23 ILE A 5 10.692 4.848 -2.297 1.00 0.00 H new ATOM 0 HD11 ILE A 5 13.546 7.647 -1.899 1.00 0.00 H new ATOM 0 HD12 ILE A 5 13.877 6.644 -3.331 1.00 0.00 H new ATOM 0 HD13 ILE A 5 12.198 6.957 -2.833 1.00 0.00 H new ATOM 69 N PHE A 6 10.724 3.497 -0.045 1.00 0.00 N ATOM 70 CA PHE A 6 10.089 3.866 1.246 1.00 0.00 C ATOM 71 C PHE A 6 9.493 2.609 1.887 1.00 0.00 C ATOM 72 O PHE A 6 8.295 2.408 1.881 1.00 0.00 O ATOM 73 CB PHE A 6 8.988 4.894 0.996 1.00 0.00 C ATOM 74 CG PHE A 6 9.492 6.256 1.400 1.00 0.00 C ATOM 75 CD1 PHE A 6 9.415 6.663 2.736 1.00 0.00 C ATOM 76 CD2 PHE A 6 10.040 7.109 0.437 1.00 0.00 C ATOM 77 CE1 PHE A 6 9.886 7.928 3.109 1.00 0.00 C ATOM 78 CE2 PHE A 6 10.511 8.373 0.808 1.00 0.00 C ATOM 79 CZ PHE A 6 10.434 8.783 2.145 1.00 0.00 C ATOM 0 H PHE A 6 10.078 3.248 -0.794 1.00 0.00 H new ATOM 0 HA PHE A 6 10.833 4.297 1.916 1.00 0.00 H new ATOM 0 HB2 PHE A 6 8.704 4.894 -0.056 1.00 0.00 H new ATOM 0 HB3 PHE A 6 8.096 4.637 1.567 1.00 0.00 H new ATOM 0 HD1 PHE A 6 8.993 6.003 3.479 1.00 0.00 H new ATOM 0 HD2 PHE A 6 10.100 6.792 -0.594 1.00 0.00 H new ATOM 0 HE1 PHE A 6 9.827 8.244 4.140 1.00 0.00 H new ATOM 0 HE2 PHE A 6 10.934 9.032 0.064 1.00 0.00 H new ATOM 0 HZ PHE A 6 10.797 9.759 2.432 1.00 0.00 H new ATOM 89 N THR A 7 10.321 1.758 2.439 1.00 0.00 N ATOM 90 CA THR A 7 9.800 0.518 3.074 1.00 0.00 C ATOM 91 C THR A 7 10.952 -0.211 3.764 1.00 0.00 C ATOM 92 O THR A 7 11.818 0.405 4.353 1.00 0.00 O ATOM 93 CB THR A 7 9.170 -0.385 2.008 1.00 0.00 C ATOM 94 OG1 THR A 7 8.563 -1.504 2.640 1.00 0.00 O ATOM 95 CG2 THR A 7 10.242 -0.871 1.030 1.00 0.00 C ATOM 0 H THR A 7 11.334 1.872 2.475 1.00 0.00 H new ATOM 0 HA THR A 7 9.039 0.774 3.811 1.00 0.00 H new ATOM 0 HB THR A 7 8.418 0.181 1.458 1.00 0.00 H new ATOM 0 HG1 THR A 7 8.157 -2.083 1.961 1.00 0.00 H new ATOM 0 HG21 THR A 7 9.784 -1.512 0.277 1.00 0.00 H new ATOM 0 HG22 THR A 7 10.706 -0.013 0.543 1.00 0.00 H new ATOM 0 HG23 THR A 7 11.001 -1.435 1.573 1.00 0.00 H new ATOM 103 N ASP A 8 10.977 -1.514 3.708 1.00 0.00 N ATOM 104 CA ASP A 8 12.081 -2.252 4.375 1.00 0.00 C ATOM 105 C ASP A 8 13.131 -2.660 3.343 1.00 0.00 C ATOM 106 O ASP A 8 14.284 -2.292 3.450 1.00 0.00 O ATOM 107 CB ASP A 8 11.522 -3.500 5.059 1.00 0.00 C ATOM 108 CG ASP A 8 12.677 -4.366 5.564 1.00 0.00 C ATOM 109 OD1 ASP A 8 13.506 -3.847 6.294 1.00 0.00 O ATOM 110 OD2 ASP A 8 12.713 -5.534 5.213 1.00 0.00 O ATOM 0 H ASP A 8 10.286 -2.094 3.233 1.00 0.00 H new ATOM 0 HA ASP A 8 12.545 -1.606 5.120 1.00 0.00 H new ATOM 0 HB2 ASP A 8 10.877 -3.214 5.890 1.00 0.00 H new ATOM 0 HB3 ASP A 8 10.908 -4.067 4.359 1.00 0.00 H new ATOM 115 N SER A 9 12.746 -3.426 2.354 1.00 0.00 N ATOM 116 CA SER A 9 13.730 -3.863 1.318 1.00 0.00 C ATOM 117 C SER A 9 14.700 -2.719 0.999 1.00 0.00 C ATOM 118 O SER A 9 15.887 -2.820 1.223 1.00 0.00 O ATOM 119 CB SER A 9 12.999 -4.263 0.043 1.00 0.00 C ATOM 120 OG SER A 9 11.780 -3.537 -0.052 1.00 0.00 O ATOM 0 H SER A 9 11.794 -3.767 2.219 1.00 0.00 H new ATOM 0 HA SER A 9 14.287 -4.717 1.705 1.00 0.00 H new ATOM 0 HB2 SER A 9 13.624 -4.060 -0.826 1.00 0.00 H new ATOM 0 HB3 SER A 9 12.797 -5.334 0.047 1.00 0.00 H new ATOM 0 HG SER A 9 11.310 -3.793 -0.873 1.00 0.00 H new ATOM 126 N TYR A 10 14.207 -1.628 0.478 1.00 0.00 N ATOM 127 CA TYR A 10 15.109 -0.490 0.153 1.00 0.00 C ATOM 128 C TYR A 10 16.074 -0.263 1.322 1.00 0.00 C ATOM 129 O TYR A 10 17.273 -0.188 1.146 1.00 0.00 O ATOM 130 CB TYR A 10 14.257 0.765 -0.121 1.00 0.00 C ATOM 131 CG TYR A 10 14.493 1.842 0.924 1.00 0.00 C ATOM 132 CD1 TYR A 10 13.724 1.863 2.094 1.00 0.00 C ATOM 133 CD2 TYR A 10 15.481 2.814 0.719 1.00 0.00 C ATOM 134 CE1 TYR A 10 13.941 2.854 3.057 1.00 0.00 C ATOM 135 CE2 TYR A 10 15.698 3.805 1.683 1.00 0.00 C ATOM 136 CZ TYR A 10 14.928 3.825 2.853 1.00 0.00 C ATOM 137 OH TYR A 10 15.143 4.802 3.803 1.00 0.00 O ATOM 0 H TYR A 10 13.221 -1.477 0.264 1.00 0.00 H new ATOM 0 HA TYR A 10 15.696 -0.709 -0.739 1.00 0.00 H new ATOM 0 HB2 TYR A 10 14.495 1.158 -1.109 1.00 0.00 H new ATOM 0 HB3 TYR A 10 13.201 0.493 -0.132 1.00 0.00 H new ATOM 0 HD1 TYR A 10 12.963 1.114 2.253 1.00 0.00 H new ATOM 0 HD2 TYR A 10 16.075 2.798 -0.183 1.00 0.00 H new ATOM 0 HE1 TYR A 10 13.347 2.870 3.959 1.00 0.00 H new ATOM 0 HE2 TYR A 10 16.459 4.555 1.525 1.00 0.00 H new ATOM 0 HH TYR A 10 15.864 5.395 3.505 1.00 0.00 H new ATOM 147 N SER A 11 15.554 -0.154 2.511 1.00 0.00 N ATOM 148 CA SER A 11 16.432 0.066 3.688 1.00 0.00 C ATOM 149 C SER A 11 17.571 -0.954 3.649 1.00 0.00 C ATOM 150 O SER A 11 18.734 -0.607 3.714 1.00 0.00 O ATOM 151 CB SER A 11 15.607 -0.106 4.961 1.00 0.00 C ATOM 152 OG SER A 11 16.447 0.068 6.095 1.00 0.00 O ATOM 0 H SER A 11 14.557 -0.208 2.717 1.00 0.00 H new ATOM 0 HA SER A 11 16.852 1.072 3.671 1.00 0.00 H new ATOM 0 HB2 SER A 11 14.794 0.620 4.982 1.00 0.00 H new ATOM 0 HB3 SER A 11 15.151 -1.096 4.981 1.00 0.00 H new ATOM 0 HG SER A 11 15.919 -0.041 6.913 1.00 0.00 H new ATOM 158 N ARG A 12 17.245 -2.211 3.520 1.00 0.00 N ATOM 159 CA ARG A 12 18.306 -3.255 3.450 1.00 0.00 C ATOM 160 C ARG A 12 18.979 -3.175 2.079 1.00 0.00 C ATOM 161 O ARG A 12 20.092 -3.623 1.889 1.00 0.00 O ATOM 162 CB ARG A 12 17.674 -4.642 3.639 1.00 0.00 C ATOM 163 CG ARG A 12 16.925 -5.066 2.373 1.00 0.00 C ATOM 164 CD ARG A 12 16.670 -6.574 2.415 1.00 0.00 C ATOM 165 NE ARG A 12 17.970 -7.296 2.513 1.00 0.00 N ATOM 166 CZ ARG A 12 18.274 -7.945 3.603 1.00 0.00 C ATOM 167 NH1 ARG A 12 17.448 -8.831 4.087 1.00 0.00 N ATOM 168 NH2 ARG A 12 19.406 -7.709 4.208 1.00 0.00 N ATOM 0 H ARG A 12 16.289 -2.560 3.460 1.00 0.00 H new ATOM 0 HA ARG A 12 19.045 -3.093 4.235 1.00 0.00 H new ATOM 0 HB2 ARG A 12 18.449 -5.373 3.872 1.00 0.00 H new ATOM 0 HB3 ARG A 12 16.988 -4.623 4.486 1.00 0.00 H new ATOM 0 HG2 ARG A 12 15.980 -4.528 2.299 1.00 0.00 H new ATOM 0 HG3 ARG A 12 17.508 -4.809 1.489 1.00 0.00 H new ATOM 0 HD2 ARG A 12 16.039 -6.823 3.268 1.00 0.00 H new ATOM 0 HD3 ARG A 12 16.134 -6.888 1.519 1.00 0.00 H new ATOM 0 HE ARG A 12 18.622 -7.283 1.728 1.00 0.00 H new ATOM 0 HH11 ARG A 12 16.564 -9.017 3.613 1.00 0.00 H new ATOM 0 HH12 ARG A 12 17.686 -9.338 4.939 1.00 0.00 H new ATOM 0 HH21 ARG A 12 20.053 -7.017 3.829 1.00 0.00 H new ATOM 0 HH22 ARG A 12 19.644 -8.216 5.060 1.00 0.00 H new ATOM 182 N TYR A 13 18.296 -2.608 1.123 1.00 0.00 N ATOM 183 CA TYR A 13 18.863 -2.490 -0.247 1.00 0.00 C ATOM 184 C TYR A 13 19.631 -1.164 -0.364 1.00 0.00 C ATOM 185 O TYR A 13 20.199 -0.855 -1.392 1.00 0.00 O ATOM 186 CB TYR A 13 17.697 -2.565 -1.260 1.00 0.00 C ATOM 187 CG TYR A 13 17.792 -1.477 -2.310 1.00 0.00 C ATOM 188 CD1 TYR A 13 17.569 -0.140 -1.958 1.00 0.00 C ATOM 189 CD2 TYR A 13 18.100 -1.810 -3.633 1.00 0.00 C ATOM 190 CE1 TYR A 13 17.655 0.863 -2.929 1.00 0.00 C ATOM 191 CE2 TYR A 13 18.185 -0.807 -4.605 1.00 0.00 C ATOM 192 CZ TYR A 13 17.964 0.530 -4.254 1.00 0.00 C ATOM 193 OH TYR A 13 18.048 1.519 -5.213 1.00 0.00 O ATOM 0 H TYR A 13 17.360 -2.218 1.235 1.00 0.00 H new ATOM 0 HA TYR A 13 19.563 -3.299 -0.456 1.00 0.00 H new ATOM 0 HB2 TYR A 13 17.700 -3.541 -1.746 1.00 0.00 H new ATOM 0 HB3 TYR A 13 16.749 -2.476 -0.730 1.00 0.00 H new ATOM 0 HD1 TYR A 13 17.331 0.117 -0.936 1.00 0.00 H new ATOM 0 HD2 TYR A 13 18.272 -2.841 -3.904 1.00 0.00 H new ATOM 0 HE1 TYR A 13 17.483 1.894 -2.657 1.00 0.00 H new ATOM 0 HE2 TYR A 13 18.421 -1.065 -5.627 1.00 0.00 H new ATOM 0 HH TYR A 13 18.272 1.117 -6.078 1.00 0.00 H new ATOM 203 N ARG A 14 19.651 -0.382 0.682 1.00 0.00 N ATOM 204 CA ARG A 14 20.381 0.917 0.627 1.00 0.00 C ATOM 205 C ARG A 14 21.796 0.731 1.179 1.00 0.00 C ATOM 206 O ARG A 14 22.767 0.782 0.451 1.00 0.00 O ATOM 207 CB ARG A 14 19.636 1.957 1.468 1.00 0.00 C ATOM 208 CG ARG A 14 19.933 3.357 0.928 1.00 0.00 C ATOM 209 CD ARG A 14 19.961 4.356 2.086 1.00 0.00 C ATOM 210 NE ARG A 14 21.106 5.292 1.906 1.00 0.00 N ATOM 211 CZ ARG A 14 21.011 6.526 2.320 1.00 0.00 C ATOM 212 NH1 ARG A 14 20.838 6.777 3.589 1.00 0.00 N ATOM 213 NH2 ARG A 14 21.089 7.509 1.465 1.00 0.00 N ATOM 0 H ARG A 14 19.194 -0.586 1.571 1.00 0.00 H new ATOM 0 HA ARG A 14 20.437 1.259 -0.406 1.00 0.00 H new ATOM 0 HB2 ARG A 14 18.564 1.764 1.438 1.00 0.00 H new ATOM 0 HB3 ARG A 14 19.944 1.885 2.511 1.00 0.00 H new ATOM 0 HG2 ARG A 14 20.890 3.362 0.407 1.00 0.00 H new ATOM 0 HG3 ARG A 14 19.173 3.647 0.202 1.00 0.00 H new ATOM 0 HD2 ARG A 14 19.025 4.913 2.123 1.00 0.00 H new ATOM 0 HD3 ARG A 14 20.055 3.827 3.034 1.00 0.00 H new ATOM 0 HE ARG A 14 21.964 4.968 1.459 1.00 0.00 H new ATOM 0 HH11 ARG A 14 20.777 6.009 4.257 1.00 0.00 H new ATOM 0 HH12 ARG A 14 20.764 7.741 3.913 1.00 0.00 H new ATOM 0 HH21 ARG A 14 21.224 7.313 0.473 1.00 0.00 H new ATOM 0 HH22 ARG A 14 21.015 8.473 1.789 1.00 0.00 H new ATOM 227 N LYS A 15 21.920 0.518 2.462 1.00 0.00 N ATOM 228 CA LYS A 15 23.271 0.330 3.062 1.00 0.00 C ATOM 229 C LYS A 15 24.109 -0.581 2.162 1.00 0.00 C ATOM 230 O LYS A 15 25.238 -0.277 1.834 1.00 0.00 O ATOM 231 CB LYS A 15 23.130 -0.310 4.444 1.00 0.00 C ATOM 232 CG LYS A 15 22.676 0.748 5.453 1.00 0.00 C ATOM 233 CD LYS A 15 21.147 0.801 5.484 1.00 0.00 C ATOM 234 CE LYS A 15 20.683 1.373 6.825 1.00 0.00 C ATOM 235 NZ LYS A 15 19.374 2.062 6.645 1.00 0.00 N ATOM 0 H LYS A 15 21.143 0.466 3.120 1.00 0.00 H new ATOM 0 HA LYS A 15 23.763 1.298 3.157 1.00 0.00 H new ATOM 0 HB2 LYS A 15 22.408 -1.126 4.407 1.00 0.00 H new ATOM 0 HB3 LYS A 15 24.082 -0.741 4.756 1.00 0.00 H new ATOM 0 HG2 LYS A 15 23.062 0.510 6.444 1.00 0.00 H new ATOM 0 HG3 LYS A 15 23.079 1.723 5.179 1.00 0.00 H new ATOM 0 HD2 LYS A 15 20.777 1.419 4.666 1.00 0.00 H new ATOM 0 HD3 LYS A 15 20.735 -0.198 5.341 1.00 0.00 H new ATOM 0 HE2 LYS A 15 20.587 0.574 7.560 1.00 0.00 H new ATOM 0 HE3 LYS A 15 21.425 2.073 7.210 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 19.058 2.451 7.556 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 19.480 2.835 5.957 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 18.669 1.382 6.296 1.00 0.00 H new ATOM 249 N GLN A 16 23.565 -1.698 1.761 1.00 0.00 N ATOM 250 CA GLN A 16 24.333 -2.626 0.882 1.00 0.00 C ATOM 251 C GLN A 16 25.039 -1.822 -0.211 1.00 0.00 C ATOM 252 O GLN A 16 26.201 -2.033 -0.498 1.00 0.00 O ATOM 253 CB GLN A 16 23.379 -3.636 0.234 1.00 0.00 C ATOM 254 CG GLN A 16 22.901 -4.642 1.283 1.00 0.00 C ATOM 255 CD GLN A 16 24.105 -5.205 2.040 1.00 0.00 C ATOM 256 OE1 GLN A 16 24.023 -5.473 3.222 1.00 0.00 O ATOM 257 NE2 GLN A 16 25.228 -5.398 1.404 1.00 0.00 N ATOM 0 H GLN A 16 22.624 -2.008 2.003 1.00 0.00 H new ATOM 0 HA GLN A 16 25.071 -3.160 1.480 1.00 0.00 H new ATOM 0 HB2 GLN A 16 22.525 -3.117 -0.201 1.00 0.00 H new ATOM 0 HB3 GLN A 16 23.884 -4.157 -0.580 1.00 0.00 H new ATOM 0 HG2 GLN A 16 22.215 -4.159 1.979 1.00 0.00 H new ATOM 0 HG3 GLN A 16 22.351 -5.451 0.802 1.00 0.00 H new ATOM 0 HE21 GLN A 16 25.297 -5.173 0.412 1.00 0.00 H new ATOM 0 HE22 GLN A 16 26.037 -5.774 1.899 1.00 0.00 H new ATOM 266 N MET A 17 24.345 -0.903 -0.824 1.00 0.00 N ATOM 267 CA MET A 17 24.974 -0.085 -1.900 1.00 0.00 C ATOM 268 C MET A 17 26.372 0.354 -1.466 1.00 0.00 C ATOM 269 O MET A 17 27.366 -0.150 -1.950 1.00 0.00 O ATOM 270 CB MET A 17 24.112 1.150 -2.173 1.00 0.00 C ATOM 271 CG MET A 17 22.753 0.712 -2.724 1.00 0.00 C ATOM 272 SD MET A 17 22.675 1.075 -4.495 1.00 0.00 S ATOM 273 CE MET A 17 20.876 0.983 -4.666 1.00 0.00 C ATOM 0 H MET A 17 23.369 -0.683 -0.626 1.00 0.00 H new ATOM 0 HA MET A 17 25.051 -0.683 -2.808 1.00 0.00 H new ATOM 0 HB2 MET A 17 23.977 1.722 -1.255 1.00 0.00 H new ATOM 0 HB3 MET A 17 24.612 1.805 -2.887 1.00 0.00 H new ATOM 0 HG2 MET A 17 22.606 -0.355 -2.554 1.00 0.00 H new ATOM 0 HG3 MET A 17 21.951 1.232 -2.200 1.00 0.00 H new ATOM 0 HE1 MET A 17 20.624 0.377 -5.536 1.00 0.00 H new ATOM 0 HE2 MET A 17 20.448 0.530 -3.772 1.00 0.00 H new ATOM 0 HE3 MET A 17 20.471 1.987 -4.794 1.00 0.00 H new ATOM 283 N ALA A 18 26.457 1.290 -0.560 1.00 0.00 N ATOM 284 CA ALA A 18 27.794 1.762 -0.098 1.00 0.00 C ATOM 285 C ALA A 18 28.719 0.564 0.094 1.00 0.00 C ATOM 286 O ALA A 18 29.773 0.482 -0.504 1.00 0.00 O ATOM 287 CB ALA A 18 27.641 2.508 1.227 1.00 0.00 C ATOM 0 H ALA A 18 25.659 1.748 -0.120 1.00 0.00 H new ATOM 0 HA ALA A 18 28.221 2.432 -0.844 1.00 0.00 H new ATOM 0 HB1 ALA A 18 28.618 2.853 1.565 1.00 0.00 H new ATOM 0 HB2 ALA A 18 26.982 3.365 1.088 1.00 0.00 H new ATOM 0 HB3 ALA A 18 27.214 1.839 1.974 1.00 0.00 H new ATOM 293 N VAL A 19 28.329 -0.361 0.926 1.00 0.00 N ATOM 294 CA VAL A 19 29.178 -1.569 1.166 1.00 0.00 C ATOM 295 C VAL A 19 29.810 -2.023 -0.160 1.00 0.00 C ATOM 296 O VAL A 19 31.011 -2.171 -0.264 1.00 0.00 O ATOM 297 CB VAL A 19 28.311 -2.697 1.752 1.00 0.00 C ATOM 298 CG1 VAL A 19 28.945 -4.062 1.461 1.00 0.00 C ATOM 299 CG2 VAL A 19 28.197 -2.519 3.269 1.00 0.00 C ATOM 0 H VAL A 19 27.456 -0.335 1.453 1.00 0.00 H new ATOM 0 HA VAL A 19 29.971 -1.326 1.873 1.00 0.00 H new ATOM 0 HB VAL A 19 27.323 -2.652 1.293 1.00 0.00 H new ATOM 0 HG11 VAL A 19 28.321 -4.850 1.882 1.00 0.00 H new ATOM 0 HG12 VAL A 19 29.029 -4.202 0.383 1.00 0.00 H new ATOM 0 HG13 VAL A 19 29.937 -4.106 1.911 1.00 0.00 H new ATOM 0 HG21 VAL A 19 27.583 -3.318 3.684 1.00 0.00 H new ATOM 0 HG22 VAL A 19 29.191 -2.556 3.715 1.00 0.00 H new ATOM 0 HG23 VAL A 19 27.736 -1.556 3.489 1.00 0.00 H new ATOM 309 N LYS A 20 29.013 -2.243 -1.173 1.00 0.00 N ATOM 310 CA LYS A 20 29.574 -2.684 -2.481 1.00 0.00 C ATOM 311 C LYS A 20 29.983 -1.457 -3.300 1.00 0.00 C ATOM 312 O LYS A 20 29.696 -1.361 -4.476 1.00 0.00 O ATOM 313 CB LYS A 20 28.517 -3.479 -3.250 1.00 0.00 C ATOM 314 CG LYS A 20 27.785 -4.420 -2.290 1.00 0.00 C ATOM 315 CD LYS A 20 26.506 -4.935 -2.954 1.00 0.00 C ATOM 316 CE LYS A 20 25.427 -3.853 -2.890 1.00 0.00 C ATOM 317 NZ LYS A 20 24.103 -4.452 -3.220 1.00 0.00 N ATOM 0 H LYS A 20 27.999 -2.136 -1.150 1.00 0.00 H new ATOM 0 HA LYS A 20 30.446 -3.314 -2.307 1.00 0.00 H new ATOM 0 HB2 LYS A 20 27.807 -2.799 -3.721 1.00 0.00 H new ATOM 0 HB3 LYS A 20 28.988 -4.052 -4.049 1.00 0.00 H new ATOM 0 HG2 LYS A 20 28.430 -5.257 -2.022 1.00 0.00 H new ATOM 0 HG3 LYS A 20 27.542 -3.896 -1.366 1.00 0.00 H new ATOM 0 HD2 LYS A 20 26.705 -5.204 -3.991 1.00 0.00 H new ATOM 0 HD3 LYS A 20 26.161 -5.838 -2.451 1.00 0.00 H new ATOM 0 HE2 LYS A 20 25.400 -3.410 -1.894 1.00 0.00 H new ATOM 0 HE3 LYS A 20 25.660 -3.050 -3.590 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 23.369 -3.717 -3.177 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 24.133 -4.855 -4.178 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 23.882 -5.203 -2.536 1.00 0.00 H new HETATM 331 N LYN A 21 30.651 -0.519 -2.687 1.00 0.00 N HETATM 332 CA LYN A 21 31.077 0.699 -3.433 1.00 0.00 C HETATM 333 CB LYN A 21 30.231 1.894 -2.987 1.00 0.00 C HETATM 334 CG LYN A 21 29.687 2.623 -4.218 1.00 0.00 C HETATM 335 CD LYN A 21 28.573 3.583 -3.794 1.00 0.00 C HETATM 336 CE LYN A 21 29.181 4.934 -3.413 1.00 0.00 C HETATM 337 NZ LYN A 21 28.493 6.019 -4.169 1.00 0.00 N HETATM 338 C LYN A 21 32.553 0.984 -3.145 1.00 0.00 C HETATM 339 O LYN A 21 33.107 1.952 -3.626 1.00 0.00 O HETATM 340 NT LYN A 21 33.220 0.172 -2.371 1.00 0.00 N HETATM 0 HZ3 LYN A 21 28.898 6.920 -3.915 1.00 0.00 H new HETATM 0 HZ2 LYN A 21 28.611 5.864 -5.170 1.00 0.00 H new HETATM 0 HZ1 LYN A 21 27.499 6.017 -3.939 1.00 0.00 H new HETATM 0 HG3 LYN A 21 30.488 3.174 -4.711 1.00 0.00 H new HETATM 0 HG2 LYN A 21 29.305 1.902 -4.941 1.00 0.00 H new HETATM 0 HE3 LYN A 21 29.078 5.102 -2.341 1.00 0.00 H new HETATM 0 HE2 LYN A 21 30.248 4.941 -3.636 1.00 0.00 H new HETATM 0 HD3 LYN A 21 27.859 3.710 -4.608 1.00 0.00 H new HETATM 0 HD2 LYN A 21 28.023 3.168 -2.949 1.00 0.00 H new HETATM 0 HB3 LYN A 21 29.407 1.555 -2.358 1.00 0.00 H new HETATM 0 HB2 LYN A 21 30.833 2.575 -2.385 1.00 0.00 H new HETATM 0 HA LYN A 21 30.940 0.536 -4.502 1.00 0.00 H new HETATM 0 H2 LYN A 21 33.763 -0.631 -2.689 1.00 0.00 H new HETATM 0 H LYN A 21 33.570 0.755 -1.611 1.00 0.00 H new TER 356 LYN A 21