USER MOD reduce.3.24.130724 H: found=0, std=0, add=177, rem=0, adj=11 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 17 MET CE :methyl -112:sc= -1.53 (180deg=-5.35!) USER MOD Set 1.2: A 20 LYS NZ :NH3+ 152:sc= 0 (180deg=0) USER MOD Set 2.1: A 11 SER OG : rot 180:sc= 0.608 USER MOD Set 2.2: A 15 LYS NZ :NH3+ -129:sc= 0.0676 (180deg=-0.0685) USER MOD Single : A 1 HIS :FLIP no HD1:sc= 0.018 F(o=-1.3,f=0.018) USER MOD Single : A 1 HIS N :NH3+ 142:sc= 0.0552 (180deg=0) USER MOD Single : A 2 SER OG : rot 11:sc= 1.16 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.447 USER MOD Single : A 9 SER OG : rot 180:sc= 0.0324 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= -4.36! C(o=-4.4!,f=-4.7!) USER MOD Single : A 21 LYN NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 1.525 2.437 -0.149 1.00 0.00 N ATOM 2 CA HIS A 1 2.226 3.051 -1.313 1.00 0.00 C ATOM 3 C HIS A 1 3.732 2.817 -1.183 1.00 0.00 C ATOM 4 O HIS A 1 4.266 2.745 -0.094 1.00 0.00 O ATOM 5 CB HIS A 1 1.944 4.554 -1.343 1.00 0.00 C ATOM 6 CG HIS A 1 2.472 5.139 -2.624 1.00 0.00 C ATOM 7 ND1 HIS A 1 2.668 4.594 -3.869 1.00 0.00 N flip ATOM 8 CD2 HIS A 1 2.875 6.461 -2.721 1.00 0.00 C flip ATOM 9 CE1 HIS A 1 3.185 5.561 -4.727 1.00 0.00 C flip ATOM 10 NE2 HIS A 1 3.290 6.667 -3.985 1.00 0.00 N flip ATOM 0 H1 HIS A 1 0.738 3.050 0.145 1.00 0.00 H new ATOM 0 H2 HIS A 1 1.155 1.503 -0.420 1.00 0.00 H new ATOM 0 H3 HIS A 1 2.193 2.329 0.641 1.00 0.00 H new ATOM 0 HA HIS A 1 1.866 2.595 -2.235 1.00 0.00 H new ATOM 0 HB2 HIS A 1 0.872 4.735 -1.263 1.00 0.00 H new ATOM 0 HB3 HIS A 1 2.414 5.040 -0.488 1.00 0.00 H new ATOM 0 HD2 HIS A 1 2.859 7.193 -1.927 1.00 0.00 H new ATOM 0 HE1 HIS A 1 3.445 5.442 -5.768 1.00 0.00 H new ATOM 0 HE2 HIS A 1 3.642 7.559 -4.334 1.00 0.00 H new ATOM 20 N SER A 2 4.422 2.699 -2.284 1.00 0.00 N ATOM 21 CA SER A 2 5.893 2.471 -2.219 1.00 0.00 C ATOM 22 C SER A 2 6.512 2.721 -3.596 1.00 0.00 C ATOM 23 O SER A 2 5.822 2.778 -4.595 1.00 0.00 O ATOM 24 CB SER A 2 6.167 1.028 -1.799 1.00 0.00 C ATOM 25 OG SER A 2 6.066 0.922 -0.385 1.00 0.00 O ATOM 0 H SER A 2 4.031 2.751 -3.225 1.00 0.00 H new ATOM 0 HA SER A 2 6.332 3.154 -1.492 1.00 0.00 H new ATOM 0 HB2 SER A 2 5.454 0.357 -2.277 1.00 0.00 H new ATOM 0 HB3 SER A 2 7.161 0.724 -2.128 1.00 0.00 H new ATOM 0 HG SER A 2 5.682 1.747 -0.022 1.00 0.00 H new ATOM 31 N ASP A 3 7.808 2.874 -3.660 1.00 0.00 N ATOM 32 CA ASP A 3 8.460 3.124 -4.978 1.00 0.00 C ATOM 33 C ASP A 3 9.984 2.991 -4.844 1.00 0.00 C ATOM 34 O ASP A 3 10.700 3.971 -4.905 1.00 0.00 O ATOM 35 CB ASP A 3 8.124 4.541 -5.432 1.00 0.00 C ATOM 36 CG ASP A 3 8.355 4.665 -6.939 1.00 0.00 C ATOM 37 OD1 ASP A 3 7.584 4.086 -7.687 1.00 0.00 O ATOM 38 OD2 ASP A 3 9.299 5.337 -7.321 1.00 0.00 O ATOM 0 H ASP A 3 8.441 2.837 -2.861 1.00 0.00 H new ATOM 0 HA ASP A 3 8.099 2.396 -5.704 1.00 0.00 H new ATOM 0 HB2 ASP A 3 7.087 4.774 -5.192 1.00 0.00 H new ATOM 0 HB3 ASP A 3 8.744 5.261 -4.898 1.00 0.00 H new ATOM 43 N GLY A 4 10.494 1.800 -4.657 1.00 0.00 N ATOM 44 CA GLY A 4 11.974 1.649 -4.518 1.00 0.00 C ATOM 45 C GLY A 4 12.396 2.196 -3.157 1.00 0.00 C ATOM 46 O GLY A 4 12.084 1.626 -2.132 1.00 0.00 O ATOM 0 H GLY A 4 9.957 0.935 -4.595 1.00 0.00 H new ATOM 0 HA2 GLY A 4 12.257 0.600 -4.608 1.00 0.00 H new ATOM 0 HA3 GLY A 4 12.485 2.187 -5.316 1.00 0.00 H new ATOM 50 N ILE A 5 13.097 3.302 -3.140 1.00 0.00 N ATOM 51 CA ILE A 5 13.533 3.894 -1.840 1.00 0.00 C ATOM 52 C ILE A 5 12.410 3.759 -0.808 1.00 0.00 C ATOM 53 O ILE A 5 12.655 3.670 0.378 1.00 0.00 O ATOM 54 CB ILE A 5 13.893 5.368 -2.049 1.00 0.00 C ATOM 55 CG1 ILE A 5 13.918 6.103 -0.697 1.00 0.00 C ATOM 56 CG2 ILE A 5 12.870 6.011 -2.981 1.00 0.00 C ATOM 57 CD1 ILE A 5 12.498 6.506 -0.281 1.00 0.00 C ATOM 0 H ILE A 5 13.386 3.820 -3.970 1.00 0.00 H new ATOM 0 HA ILE A 5 14.411 3.363 -1.470 1.00 0.00 H new ATOM 0 HB ILE A 5 14.883 5.439 -2.499 1.00 0.00 H new ATOM 0 HG12 ILE A 5 14.358 5.460 0.065 1.00 0.00 H new ATOM 0 HG13 ILE A 5 14.548 6.990 -0.769 1.00 0.00 H new ATOM 0 HG21 ILE A 5 13.124 7.060 -3.131 1.00 0.00 H new ATOM 0 HG22 ILE A 5 12.877 5.495 -3.941 1.00 0.00 H new ATOM 0 HG23 ILE A 5 11.877 5.938 -2.537 1.00 0.00 H new ATOM 0 HD11 ILE A 5 12.533 7.025 0.677 1.00 0.00 H new ATOM 0 HD12 ILE A 5 12.071 7.166 -1.036 1.00 0.00 H new ATOM 0 HD13 ILE A 5 11.879 5.614 -0.188 1.00 0.00 H new ATOM 69 N PHE A 6 11.183 3.730 -1.248 1.00 0.00 N ATOM 70 CA PHE A 6 10.057 3.586 -0.288 1.00 0.00 C ATOM 71 C PHE A 6 9.459 2.182 -0.411 1.00 0.00 C ATOM 72 O PHE A 6 8.411 1.997 -0.996 1.00 0.00 O ATOM 73 CB PHE A 6 8.983 4.622 -0.606 1.00 0.00 C ATOM 74 CG PHE A 6 8.793 5.512 0.593 1.00 0.00 C ATOM 75 CD1 PHE A 6 8.486 4.951 1.837 1.00 0.00 C ATOM 76 CD2 PHE A 6 8.925 6.897 0.460 1.00 0.00 C ATOM 77 CE1 PHE A 6 8.310 5.780 2.952 1.00 0.00 C ATOM 78 CE2 PHE A 6 8.750 7.726 1.573 1.00 0.00 C ATOM 79 CZ PHE A 6 8.442 7.168 2.820 1.00 0.00 C ATOM 0 H PHE A 6 10.913 3.800 -2.229 1.00 0.00 H new ATOM 0 HA PHE A 6 10.423 3.739 0.727 1.00 0.00 H new ATOM 0 HB2 PHE A 6 9.276 5.215 -1.473 1.00 0.00 H new ATOM 0 HB3 PHE A 6 8.046 4.127 -0.860 1.00 0.00 H new ATOM 0 HD1 PHE A 6 8.385 3.880 1.938 1.00 0.00 H new ATOM 0 HD2 PHE A 6 9.162 7.327 -0.502 1.00 0.00 H new ATOM 0 HE1 PHE A 6 8.073 5.349 3.913 1.00 0.00 H new ATOM 0 HE2 PHE A 6 8.852 8.796 1.471 1.00 0.00 H new ATOM 0 HZ PHE A 6 8.306 7.808 3.679 1.00 0.00 H new ATOM 89 N THR A 7 10.112 1.190 0.133 1.00 0.00 N ATOM 90 CA THR A 7 9.572 -0.193 0.041 1.00 0.00 C ATOM 91 C THR A 7 10.488 -1.144 0.810 1.00 0.00 C ATOM 92 O THR A 7 11.035 -0.794 1.837 1.00 0.00 O ATOM 93 CB THR A 7 9.496 -0.621 -1.427 1.00 0.00 C ATOM 94 OG1 THR A 7 8.906 -1.910 -1.512 1.00 0.00 O ATOM 95 CG2 THR A 7 10.901 -0.661 -2.027 1.00 0.00 C ATOM 0 H THR A 7 10.995 1.280 0.636 1.00 0.00 H new ATOM 0 HA THR A 7 8.572 -0.223 0.473 1.00 0.00 H new ATOM 0 HB THR A 7 8.890 0.095 -1.981 1.00 0.00 H new ATOM 0 HG1 THR A 7 8.855 -2.185 -2.451 1.00 0.00 H new ATOM 0 HG21 THR A 7 10.842 -0.966 -3.072 1.00 0.00 H new ATOM 0 HG22 THR A 7 11.352 0.329 -1.963 1.00 0.00 H new ATOM 0 HG23 THR A 7 11.512 -1.375 -1.475 1.00 0.00 H new ATOM 103 N ASP A 8 10.662 -2.344 0.331 1.00 0.00 N ATOM 104 CA ASP A 8 11.542 -3.299 1.052 1.00 0.00 C ATOM 105 C ASP A 8 12.937 -3.287 0.428 1.00 0.00 C ATOM 106 O ASP A 8 13.913 -3.017 1.098 1.00 0.00 O ATOM 107 CB ASP A 8 10.952 -4.706 0.966 1.00 0.00 C ATOM 108 CG ASP A 8 11.923 -5.708 1.595 1.00 0.00 C ATOM 109 OD1 ASP A 8 12.386 -5.444 2.692 1.00 0.00 O ATOM 110 OD2 ASP A 8 12.186 -6.721 0.969 1.00 0.00 O ATOM 0 H ASP A 8 10.235 -2.701 -0.524 1.00 0.00 H new ATOM 0 HA ASP A 8 11.614 -3.002 2.098 1.00 0.00 H new ATOM 0 HB2 ASP A 8 9.992 -4.741 1.482 1.00 0.00 H new ATOM 0 HB3 ASP A 8 10.765 -4.970 -0.075 1.00 0.00 H new ATOM 115 N SER A 9 13.037 -3.583 -0.844 1.00 0.00 N ATOM 116 CA SER A 9 14.376 -3.588 -1.510 1.00 0.00 C ATOM 117 C SER A 9 15.237 -2.448 -0.954 1.00 0.00 C ATOM 118 O SER A 9 16.274 -2.670 -0.363 1.00 0.00 O ATOM 119 CB SER A 9 14.209 -3.389 -3.012 1.00 0.00 C ATOM 120 OG SER A 9 12.946 -2.790 -3.273 1.00 0.00 O ATOM 0 H SER A 9 12.251 -3.821 -1.449 1.00 0.00 H new ATOM 0 HA SER A 9 14.860 -4.545 -1.317 1.00 0.00 H new ATOM 0 HB2 SER A 9 15.010 -2.758 -3.397 1.00 0.00 H new ATOM 0 HB3 SER A 9 14.283 -4.347 -3.527 1.00 0.00 H new ATOM 0 HG SER A 9 12.839 -2.660 -4.238 1.00 0.00 H new ATOM 126 N TYR A 10 14.814 -1.225 -1.137 1.00 0.00 N ATOM 127 CA TYR A 10 15.607 -0.081 -0.617 1.00 0.00 C ATOM 128 C TYR A 10 16.003 -0.354 0.832 1.00 0.00 C ATOM 129 O TYR A 10 17.147 -0.242 1.203 1.00 0.00 O ATOM 130 CB TYR A 10 14.775 1.206 -0.739 1.00 0.00 C ATOM 131 CG TYR A 10 14.433 1.790 0.620 1.00 0.00 C ATOM 132 CD1 TYR A 10 13.287 1.358 1.298 1.00 0.00 C ATOM 133 CD2 TYR A 10 15.261 2.762 1.195 1.00 0.00 C ATOM 134 CE1 TYR A 10 12.968 1.896 2.550 1.00 0.00 C ATOM 135 CE2 TYR A 10 14.942 3.300 2.447 1.00 0.00 C ATOM 136 CZ TYR A 10 13.795 2.868 3.125 1.00 0.00 C ATOM 137 OH TYR A 10 13.481 3.399 4.359 1.00 0.00 O ATOM 0 H TYR A 10 13.954 -0.972 -1.624 1.00 0.00 H new ATOM 0 HA TYR A 10 16.520 0.044 -1.199 1.00 0.00 H new ATOM 0 HB2 TYR A 10 15.329 1.942 -1.322 1.00 0.00 H new ATOM 0 HB3 TYR A 10 13.856 0.994 -1.285 1.00 0.00 H new ATOM 0 HD1 TYR A 10 12.648 0.609 0.854 1.00 0.00 H new ATOM 0 HD2 TYR A 10 16.145 3.096 0.673 1.00 0.00 H new ATOM 0 HE1 TYR A 10 12.084 1.561 3.072 1.00 0.00 H new ATOM 0 HE2 TYR A 10 15.581 4.049 2.891 1.00 0.00 H new ATOM 0 HH TYR A 10 14.159 4.059 4.613 1.00 0.00 H new ATOM 147 N SER A 11 15.070 -0.710 1.656 1.00 0.00 N ATOM 148 CA SER A 11 15.416 -0.984 3.070 1.00 0.00 C ATOM 149 C SER A 11 16.626 -1.921 3.110 1.00 0.00 C ATOM 150 O SER A 11 17.520 -1.760 3.913 1.00 0.00 O ATOM 151 CB SER A 11 14.218 -1.635 3.754 1.00 0.00 C ATOM 152 OG SER A 11 14.566 -1.986 5.087 1.00 0.00 O ATOM 0 H SER A 11 14.085 -0.823 1.415 1.00 0.00 H new ATOM 0 HA SER A 11 15.664 -0.059 3.590 1.00 0.00 H new ATOM 0 HB2 SER A 11 13.371 -0.950 3.757 1.00 0.00 H new ATOM 0 HB3 SER A 11 13.909 -2.522 3.202 1.00 0.00 H new ATOM 0 HG SER A 11 13.796 -2.403 5.527 1.00 0.00 H new ATOM 158 N ARG A 12 16.661 -2.894 2.240 1.00 0.00 N ATOM 159 CA ARG A 12 17.815 -3.842 2.214 1.00 0.00 C ATOM 160 C ARG A 12 18.949 -3.264 1.359 1.00 0.00 C ATOM 161 O ARG A 12 20.109 -3.567 1.562 1.00 0.00 O ATOM 162 CB ARG A 12 17.359 -5.191 1.632 1.00 0.00 C ATOM 163 CG ARG A 12 17.235 -5.118 0.104 1.00 0.00 C ATOM 164 CD ARG A 12 17.394 -6.521 -0.482 1.00 0.00 C ATOM 165 NE ARG A 12 16.652 -7.499 0.363 1.00 0.00 N ATOM 166 CZ ARG A 12 17.287 -8.493 0.921 1.00 0.00 C ATOM 167 NH1 ARG A 12 17.903 -9.373 0.180 1.00 0.00 N ATOM 168 NH2 ARG A 12 17.306 -8.607 2.221 1.00 0.00 N ATOM 0 H ARG A 12 15.938 -3.075 1.543 1.00 0.00 H new ATOM 0 HA ARG A 12 18.180 -3.991 3.230 1.00 0.00 H new ATOM 0 HB2 ARG A 12 18.072 -5.969 1.906 1.00 0.00 H new ATOM 0 HB3 ARG A 12 16.399 -5.472 2.065 1.00 0.00 H new ATOM 0 HG2 ARG A 12 16.267 -4.702 -0.175 1.00 0.00 H new ATOM 0 HG3 ARG A 12 17.996 -4.453 -0.303 1.00 0.00 H new ATOM 0 HD2 ARG A 12 17.015 -6.545 -1.504 1.00 0.00 H new ATOM 0 HD3 ARG A 12 18.449 -6.790 -0.527 1.00 0.00 H new ATOM 0 HE ARG A 12 15.648 -7.391 0.505 1.00 0.00 H new ATOM 0 HH11 ARG A 12 17.888 -9.284 -0.836 1.00 0.00 H new ATOM 0 HH12 ARG A 12 18.399 -10.150 0.617 1.00 0.00 H new ATOM 0 HH21 ARG A 12 16.825 -7.919 2.800 1.00 0.00 H new ATOM 0 HH22 ARG A 12 17.802 -9.384 2.658 1.00 0.00 H new ATOM 182 N TYR A 13 18.622 -2.437 0.404 1.00 0.00 N ATOM 183 CA TYR A 13 19.673 -1.839 -0.468 1.00 0.00 C ATOM 184 C TYR A 13 20.264 -0.621 0.252 1.00 0.00 C ATOM 185 O TYR A 13 21.447 -0.354 0.178 1.00 0.00 O ATOM 186 CB TYR A 13 19.030 -1.477 -1.832 1.00 0.00 C ATOM 187 CG TYR A 13 19.340 -0.057 -2.272 1.00 0.00 C ATOM 188 CD1 TYR A 13 20.654 0.422 -2.252 1.00 0.00 C ATOM 189 CD2 TYR A 13 18.301 0.777 -2.714 1.00 0.00 C ATOM 190 CE1 TYR A 13 20.931 1.729 -2.666 1.00 0.00 C ATOM 191 CE2 TYR A 13 18.579 2.083 -3.127 1.00 0.00 C ATOM 192 CZ TYR A 13 19.894 2.561 -3.102 1.00 0.00 C ATOM 193 OH TYR A 13 20.168 3.851 -3.510 1.00 0.00 O ATOM 0 H TYR A 13 17.668 -2.148 0.189 1.00 0.00 H new ATOM 0 HA TYR A 13 20.489 -2.535 -0.662 1.00 0.00 H new ATOM 0 HB2 TYR A 13 19.385 -2.173 -2.592 1.00 0.00 H new ATOM 0 HB3 TYR A 13 17.950 -1.603 -1.764 1.00 0.00 H new ATOM 0 HD1 TYR A 13 21.456 -0.219 -1.916 1.00 0.00 H new ATOM 0 HD2 TYR A 13 17.286 0.409 -2.735 1.00 0.00 H new ATOM 0 HE1 TYR A 13 21.946 2.096 -2.649 1.00 0.00 H new ATOM 0 HE2 TYR A 13 17.778 2.724 -3.466 1.00 0.00 H new ATOM 0 HH TYR A 13 19.336 4.292 -3.782 1.00 0.00 H new ATOM 203 N ARG A 14 19.450 0.103 0.961 1.00 0.00 N ATOM 204 CA ARG A 14 19.954 1.293 1.707 1.00 0.00 C ATOM 205 C ARG A 14 21.188 0.884 2.513 1.00 0.00 C ATOM 206 O ARG A 14 22.295 1.296 2.225 1.00 0.00 O ATOM 207 CB ARG A 14 18.867 1.808 2.664 1.00 0.00 C ATOM 208 CG ARG A 14 19.300 3.150 3.247 1.00 0.00 C ATOM 209 CD ARG A 14 18.942 3.203 4.733 1.00 0.00 C ATOM 210 NE ARG A 14 20.169 3.488 5.529 1.00 0.00 N ATOM 211 CZ ARG A 14 20.943 4.487 5.201 1.00 0.00 C ATOM 212 NH1 ARG A 14 20.448 5.691 5.104 1.00 0.00 N ATOM 213 NH2 ARG A 14 22.210 4.282 4.968 1.00 0.00 N ATOM 0 H ARG A 14 18.451 -0.076 1.059 1.00 0.00 H new ATOM 0 HA ARG A 14 20.212 2.084 1.003 1.00 0.00 H new ATOM 0 HB2 ARG A 14 17.922 1.918 2.133 1.00 0.00 H new ATOM 0 HB3 ARG A 14 18.701 1.088 3.465 1.00 0.00 H new ATOM 0 HG2 ARG A 14 20.374 3.285 3.116 1.00 0.00 H new ATOM 0 HG3 ARG A 14 18.809 3.965 2.715 1.00 0.00 H new ATOM 0 HD2 ARG A 14 18.193 3.975 4.910 1.00 0.00 H new ATOM 0 HD3 ARG A 14 18.504 2.255 5.047 1.00 0.00 H new ATOM 0 HE ARG A 14 20.404 2.902 6.330 1.00 0.00 H new ATOM 0 HH11 ARG A 14 19.457 5.851 5.284 1.00 0.00 H new ATOM 0 HH12 ARG A 14 21.052 6.472 4.848 1.00 0.00 H new ATOM 0 HH21 ARG A 14 22.596 3.341 5.042 1.00 0.00 H new ATOM 0 HH22 ARG A 14 22.814 5.063 4.712 1.00 0.00 H new ATOM 227 N LYS A 15 21.007 0.073 3.521 1.00 0.00 N ATOM 228 CA LYS A 15 22.171 -0.369 4.344 1.00 0.00 C ATOM 229 C LYS A 15 23.306 -0.821 3.423 1.00 0.00 C ATOM 230 O LYS A 15 24.437 -0.402 3.570 1.00 0.00 O ATOM 231 CB LYS A 15 21.756 -1.540 5.235 1.00 0.00 C ATOM 232 CG LYS A 15 20.465 -1.195 5.975 1.00 0.00 C ATOM 233 CD LYS A 15 19.448 -2.313 5.752 1.00 0.00 C ATOM 234 CE LYS A 15 18.117 -1.933 6.404 1.00 0.00 C ATOM 235 NZ LYS A 15 17.132 -3.031 6.199 1.00 0.00 N ATOM 0 H LYS A 15 20.104 -0.303 3.810 1.00 0.00 H new ATOM 0 HA LYS A 15 22.507 0.462 4.964 1.00 0.00 H new ATOM 0 HB2 LYS A 15 21.611 -2.435 4.630 1.00 0.00 H new ATOM 0 HB3 LYS A 15 22.548 -1.763 5.950 1.00 0.00 H new ATOM 0 HG2 LYS A 15 20.663 -1.073 7.040 1.00 0.00 H new ATOM 0 HG3 LYS A 15 20.067 -0.247 5.614 1.00 0.00 H new ATOM 0 HD2 LYS A 15 19.306 -2.482 4.685 1.00 0.00 H new ATOM 0 HD3 LYS A 15 19.819 -3.246 6.176 1.00 0.00 H new ATOM 0 HE2 LYS A 15 18.260 -1.753 7.469 1.00 0.00 H new ATOM 0 HE3 LYS A 15 17.740 -1.006 5.972 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 16.251 -2.639 5.809 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 17.524 -3.729 5.535 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 16.932 -3.493 7.109 1.00 0.00 H new ATOM 249 N GLN A 16 23.012 -1.680 2.479 1.00 0.00 N ATOM 250 CA GLN A 16 24.073 -2.168 1.547 1.00 0.00 C ATOM 251 C GLN A 16 24.990 -1.007 1.166 1.00 0.00 C ATOM 252 O GLN A 16 26.182 -1.171 1.003 1.00 0.00 O ATOM 253 CB GLN A 16 23.430 -2.742 0.279 1.00 0.00 C ATOM 254 CG GLN A 16 22.848 -4.127 0.574 1.00 0.00 C ATOM 255 CD GLN A 16 21.818 -4.485 -0.499 1.00 0.00 C ATOM 256 OE1 GLN A 16 20.777 -5.035 -0.199 1.00 0.00 O ATOM 257 NE2 GLN A 16 22.066 -4.196 -1.747 1.00 0.00 N ATOM 0 H GLN A 16 22.082 -2.064 2.314 1.00 0.00 H new ATOM 0 HA GLN A 16 24.652 -2.947 2.042 1.00 0.00 H new ATOM 0 HB2 GLN A 16 22.644 -2.075 -0.075 1.00 0.00 H new ATOM 0 HB3 GLN A 16 24.172 -2.811 -0.517 1.00 0.00 H new ATOM 0 HG2 GLN A 16 23.644 -4.872 0.592 1.00 0.00 H new ATOM 0 HG3 GLN A 16 22.381 -4.135 1.559 1.00 0.00 H new ATOM 0 HE21 GLN A 16 22.940 -3.734 -2.000 1.00 0.00 H new ATOM 0 HE22 GLN A 16 21.386 -4.432 -2.470 1.00 0.00 H new ATOM 266 N MET A 17 24.442 0.168 1.029 1.00 0.00 N ATOM 267 CA MET A 17 25.285 1.341 0.664 1.00 0.00 C ATOM 268 C MET A 17 26.510 1.388 1.577 1.00 0.00 C ATOM 269 O MET A 17 27.599 1.016 1.188 1.00 0.00 O ATOM 270 CB MET A 17 24.473 2.627 0.829 1.00 0.00 C ATOM 271 CG MET A 17 23.330 2.644 -0.187 1.00 0.00 C ATOM 272 SD MET A 17 23.908 3.387 -1.733 1.00 0.00 S ATOM 273 CE MET A 17 24.288 1.843 -2.598 1.00 0.00 C ATOM 0 H MET A 17 23.449 0.367 1.154 1.00 0.00 H new ATOM 0 HA MET A 17 25.607 1.249 -0.373 1.00 0.00 H new ATOM 0 HB2 MET A 17 24.074 2.690 1.842 1.00 0.00 H new ATOM 0 HB3 MET A 17 25.115 3.496 0.684 1.00 0.00 H new ATOM 0 HG2 MET A 17 22.976 1.629 -0.369 1.00 0.00 H new ATOM 0 HG3 MET A 17 22.486 3.210 0.208 1.00 0.00 H new ATOM 0 HE1 MET A 17 25.366 1.759 -2.736 1.00 0.00 H new ATOM 0 HE2 MET A 17 23.930 0.998 -2.009 1.00 0.00 H new ATOM 0 HE3 MET A 17 23.797 1.841 -3.571 1.00 0.00 H new ATOM 283 N ALA A 18 26.341 1.840 2.789 1.00 0.00 N ATOM 284 CA ALA A 18 27.498 1.907 3.726 1.00 0.00 C ATOM 285 C ALA A 18 28.313 0.621 3.618 1.00 0.00 C ATOM 286 O ALA A 18 29.493 0.648 3.332 1.00 0.00 O ATOM 287 CB ALA A 18 26.988 2.071 5.158 1.00 0.00 C ATOM 0 H ALA A 18 25.453 2.166 3.171 1.00 0.00 H new ATOM 0 HA ALA A 18 28.127 2.759 3.467 1.00 0.00 H new ATOM 0 HB1 ALA A 18 27.835 2.120 5.842 1.00 0.00 H new ATOM 0 HB2 ALA A 18 26.406 2.990 5.234 1.00 0.00 H new ATOM 0 HB3 ALA A 18 26.359 1.220 5.420 1.00 0.00 H new ATOM 293 N VAL A 19 27.686 -0.502 3.846 1.00 0.00 N ATOM 294 CA VAL A 19 28.412 -1.808 3.756 1.00 0.00 C ATOM 295 C VAL A 19 29.410 -1.761 2.588 1.00 0.00 C ATOM 296 O VAL A 19 30.581 -2.039 2.753 1.00 0.00 O ATOM 297 CB VAL A 19 27.397 -2.945 3.537 1.00 0.00 C ATOM 298 CG1 VAL A 19 28.076 -4.142 2.864 1.00 0.00 C ATOM 299 CG2 VAL A 19 26.832 -3.393 4.889 1.00 0.00 C ATOM 0 H VAL A 19 26.699 -0.574 4.092 1.00 0.00 H new ATOM 0 HA VAL A 19 28.957 -1.989 4.683 1.00 0.00 H new ATOM 0 HB VAL A 19 26.595 -2.578 2.897 1.00 0.00 H new ATOM 0 HG11 VAL A 19 27.346 -4.938 2.716 1.00 0.00 H new ATOM 0 HG12 VAL A 19 28.480 -3.836 1.899 1.00 0.00 H new ATOM 0 HG13 VAL A 19 28.885 -4.505 3.498 1.00 0.00 H new ATOM 0 HG21 VAL A 19 26.113 -4.198 4.734 1.00 0.00 H new ATOM 0 HG22 VAL A 19 27.644 -3.749 5.523 1.00 0.00 H new ATOM 0 HG23 VAL A 19 26.336 -2.552 5.373 1.00 0.00 H new ATOM 309 N LYS A 20 28.958 -1.412 1.412 1.00 0.00 N ATOM 310 CA LYS A 20 29.883 -1.349 0.245 1.00 0.00 C ATOM 311 C LYS A 20 30.800 -0.127 0.379 1.00 0.00 C ATOM 312 O LYS A 20 30.880 0.696 -0.511 1.00 0.00 O ATOM 313 CB LYS A 20 29.066 -1.227 -1.042 1.00 0.00 C ATOM 314 CG LYS A 20 28.067 -2.382 -1.124 1.00 0.00 C ATOM 315 CD LYS A 20 27.272 -2.279 -2.427 1.00 0.00 C ATOM 316 CE LYS A 20 26.162 -1.239 -2.268 1.00 0.00 C ATOM 317 NZ LYS A 20 25.500 -1.014 -3.584 1.00 0.00 N ATOM 0 H LYS A 20 27.988 -1.168 1.210 1.00 0.00 H new ATOM 0 HA LYS A 20 30.488 -2.255 0.214 1.00 0.00 H new ATOM 0 HB2 LYS A 20 28.538 -0.274 -1.061 1.00 0.00 H new ATOM 0 HB3 LYS A 20 29.728 -1.242 -1.908 1.00 0.00 H new ATOM 0 HG2 LYS A 20 28.593 -3.336 -1.081 1.00 0.00 H new ATOM 0 HG3 LYS A 20 27.391 -2.353 -0.270 1.00 0.00 H new ATOM 0 HD2 LYS A 20 27.933 -1.998 -3.247 1.00 0.00 H new ATOM 0 HD3 LYS A 20 26.843 -3.248 -2.681 1.00 0.00 H new ATOM 0 HE2 LYS A 20 25.431 -1.581 -1.535 1.00 0.00 H new ATOM 0 HE3 LYS A 20 26.577 -0.303 -1.893 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 24.515 -0.719 -3.431 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 26.007 -0.270 -4.105 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 25.516 -1.895 -4.136 1.00 0.00 H new HETATM 331 N LYN A 21 31.493 0.002 1.481 1.00 0.00 N HETATM 332 CA LYN A 21 32.397 1.174 1.656 1.00 0.00 C HETATM 333 CB LYN A 21 31.633 2.308 2.342 1.00 0.00 C HETATM 334 CG LYN A 21 30.480 2.764 1.445 1.00 0.00 C HETATM 335 CD LYN A 21 30.117 4.213 1.775 1.00 0.00 C HETATM 336 CE LYN A 21 30.881 5.156 0.843 1.00 0.00 C HETATM 337 NZ LYN A 21 31.021 6.490 1.492 1.00 0.00 N HETATM 338 C LYN A 21 33.595 0.769 2.518 1.00 0.00 C HETATM 339 O LYN A 21 34.193 1.593 3.181 1.00 0.00 O HETATM 340 NT LYN A 21 33.975 -0.479 2.535 1.00 0.00 N HETATM 0 HZ3 LYN A 21 31.530 7.119 0.871 1.00 0.00 H new HETATM 0 HZ2 LYN A 21 30.096 6.875 1.681 1.00 0.00 H new HETATM 0 HZ1 LYN A 21 31.533 6.390 2.369 1.00 0.00 H new HETATM 0 HG3 LYN A 21 30.766 2.680 0.397 1.00 0.00 H new HETATM 0 HG2 LYN A 21 29.614 2.119 1.592 1.00 0.00 H new HETATM 0 HE3 LYN A 21 31.865 4.744 0.618 1.00 0.00 H new HETATM 0 HE2 LYN A 21 30.352 5.255 -0.105 1.00 0.00 H new HETATM 0 HD3 LYN A 21 29.043 4.365 1.663 1.00 0.00 H new HETATM 0 HD2 LYN A 21 30.363 4.433 2.814 1.00 0.00 H new HETATM 0 HB3 LYN A 21 31.248 1.971 3.304 1.00 0.00 H new HETATM 0 HB2 LYN A 21 32.304 3.143 2.542 1.00 0.00 H new HETATM 0 HA LYN A 21 32.749 1.512 0.681 1.00 0.00 H new HETATM 0 H2 LYN A 21 34.390 -1.171 1.910 1.00 0.00 H new TER 356 LYN A 21