USER MOD reduce.3.24.130724 H: found=0, std=0, add=177, rem=0, adj=7 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 NT : A 21 LYN C :(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 Single : A 1 HIS : no HD1:sc= -4.63! C(o=-4.6!,f=-5.5!) USER MOD Single : A 1 HIS N :NH3+ -137:sc= 0.308! (180deg=-1.83!) USER MOD Single : A 2 SER OG : rot 11:sc= 0.668 USER MOD Single : A 7 THR OG1 : rot -139:sc= 0.466 USER MOD Single : A 9 SER OG : rot 180:sc= 0.00491 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= -6.45! C(o=-6.4!,f=-7.6!) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) 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 5.981 -0.951 1.297 1.00 0.00 N ATOM 2 CA HIS A 1 4.919 -1.579 0.462 1.00 0.00 C ATOM 3 C HIS A 1 4.859 -0.884 -0.900 1.00 0.00 C ATOM 4 O HIS A 1 4.520 -1.486 -1.899 1.00 0.00 O ATOM 5 CB HIS A 1 3.568 -1.438 1.166 1.00 0.00 C ATOM 6 CG HIS A 1 3.358 -0.004 1.568 1.00 0.00 C ATOM 7 ND1 HIS A 1 3.757 0.483 2.803 1.00 0.00 N ATOM 8 CD2 HIS A 1 2.793 1.061 0.911 1.00 0.00 C ATOM 9 CE1 HIS A 1 3.430 1.787 2.850 1.00 0.00 C ATOM 10 NE2 HIS A 1 2.839 2.191 1.722 1.00 0.00 N ATOM 0 H1 HIS A 1 6.523 -1.693 1.784 1.00 0.00 H new ATOM 0 H2 HIS A 1 6.619 -0.398 0.689 1.00 0.00 H new ATOM 0 H3 HIS A 1 5.543 -0.323 2.001 1.00 0.00 H new ATOM 0 HA HIS A 1 5.148 -2.635 0.319 1.00 0.00 H new ATOM 0 HB2 HIS A 1 2.765 -1.762 0.504 1.00 0.00 H new ATOM 0 HB3 HIS A 1 3.535 -2.082 2.045 1.00 0.00 H new ATOM 0 HD2 HIS A 1 2.376 1.027 -0.085 1.00 0.00 H new ATOM 0 HE1 HIS A 1 3.622 2.429 3.697 1.00 0.00 H new ATOM 0 HE2 HIS A 1 2.496 3.126 1.503 1.00 0.00 H new ATOM 20 N SER A 2 5.180 0.381 -0.950 1.00 0.00 N ATOM 21 CA SER A 2 5.131 1.107 -2.253 1.00 0.00 C ATOM 22 C SER A 2 5.659 2.527 -2.085 1.00 0.00 C ATOM 23 O SER A 2 5.283 3.422 -2.816 1.00 0.00 O ATOM 24 CB SER A 2 3.690 1.202 -2.721 1.00 0.00 C ATOM 25 OG SER A 2 3.280 -0.047 -3.262 1.00 0.00 O ATOM 0 H SER A 2 5.473 0.941 -0.149 1.00 0.00 H new ATOM 0 HA SER A 2 5.741 0.564 -2.975 1.00 0.00 H new ATOM 0 HB2 SER A 2 3.044 1.478 -1.888 1.00 0.00 H new ATOM 0 HB3 SER A 2 3.592 1.985 -3.473 1.00 0.00 H new ATOM 0 HG SER A 2 3.951 -0.730 -3.052 1.00 0.00 H new ATOM 31 N ASP A 3 6.507 2.758 -1.132 1.00 0.00 N ATOM 32 CA ASP A 3 7.015 4.138 -0.943 1.00 0.00 C ATOM 33 C ASP A 3 8.536 4.154 -1.010 1.00 0.00 C ATOM 34 O ASP A 3 9.200 4.662 -0.128 1.00 0.00 O ATOM 35 CB ASP A 3 6.565 4.654 0.415 1.00 0.00 C ATOM 36 CG ASP A 3 5.110 4.250 0.662 1.00 0.00 C ATOM 37 OD1 ASP A 3 4.263 4.653 -0.118 1.00 0.00 O ATOM 38 OD2 ASP A 3 4.868 3.545 1.628 1.00 0.00 O ATOM 0 H ASP A 3 6.868 2.060 -0.481 1.00 0.00 H new ATOM 0 HA ASP A 3 6.620 4.775 -1.734 1.00 0.00 H new ATOM 0 HB2 ASP A 3 7.204 4.248 1.199 1.00 0.00 H new ATOM 0 HB3 ASP A 3 6.663 5.739 0.454 1.00 0.00 H new ATOM 43 N GLY A 4 9.097 3.601 -2.042 1.00 0.00 N ATOM 44 CA GLY A 4 10.587 3.593 -2.141 1.00 0.00 C ATOM 45 C GLY A 4 11.145 3.105 -0.809 1.00 0.00 C ATOM 46 O GLY A 4 11.186 1.922 -0.551 1.00 0.00 O ATOM 0 H GLY A 4 8.601 3.158 -2.815 1.00 0.00 H new ATOM 0 HA2 GLY A 4 10.912 2.941 -2.952 1.00 0.00 H new ATOM 0 HA3 GLY A 4 10.959 4.592 -2.367 1.00 0.00 H new ATOM 50 N ILE A 5 11.553 4.005 0.051 1.00 0.00 N ATOM 51 CA ILE A 5 12.087 3.574 1.379 1.00 0.00 C ATOM 52 C ILE A 5 11.248 2.407 1.905 1.00 0.00 C ATOM 53 O ILE A 5 11.731 1.559 2.629 1.00 0.00 O ATOM 54 CB ILE A 5 12.036 4.752 2.358 1.00 0.00 C ATOM 55 CG1 ILE A 5 12.163 4.241 3.804 1.00 0.00 C ATOM 56 CG2 ILE A 5 10.718 5.504 2.178 1.00 0.00 C ATOM 57 CD1 ILE A 5 10.806 3.745 4.319 1.00 0.00 C ATOM 0 H ILE A 5 11.540 5.013 -0.108 1.00 0.00 H new ATOM 0 HA ILE A 5 13.122 3.249 1.275 1.00 0.00 H new ATOM 0 HB ILE A 5 12.866 5.429 2.155 1.00 0.00 H new ATOM 0 HG12 ILE A 5 12.893 3.433 3.848 1.00 0.00 H new ATOM 0 HG13 ILE A 5 12.533 5.040 4.447 1.00 0.00 H new ATOM 0 HG21 ILE A 5 10.680 6.342 2.873 1.00 0.00 H new ATOM 0 HG22 ILE A 5 10.648 5.877 1.156 1.00 0.00 H new ATOM 0 HG23 ILE A 5 9.885 4.830 2.376 1.00 0.00 H new ATOM 0 HD11 ILE A 5 10.914 3.387 5.343 1.00 0.00 H new ATOM 0 HD12 ILE A 5 10.086 4.563 4.295 1.00 0.00 H new ATOM 0 HD13 ILE A 5 10.452 2.931 3.686 1.00 0.00 H new ATOM 69 N PHE A 6 9.999 2.348 1.531 1.00 0.00 N ATOM 70 CA PHE A 6 9.137 1.228 1.989 1.00 0.00 C ATOM 71 C PHE A 6 8.851 0.295 0.810 1.00 0.00 C ATOM 72 O PHE A 6 7.775 0.310 0.246 1.00 0.00 O ATOM 73 CB PHE A 6 7.819 1.787 2.516 1.00 0.00 C ATOM 74 CG PHE A 6 7.654 1.381 3.953 1.00 0.00 C ATOM 75 CD1 PHE A 6 7.684 0.028 4.303 1.00 0.00 C ATOM 76 CD2 PHE A 6 7.475 2.359 4.933 1.00 0.00 C ATOM 77 CE1 PHE A 6 7.534 -0.348 5.643 1.00 0.00 C ATOM 78 CE2 PHE A 6 7.325 1.986 6.273 1.00 0.00 C ATOM 79 CZ PHE A 6 7.354 0.631 6.629 1.00 0.00 C ATOM 0 H PHE A 6 9.540 3.030 0.927 1.00 0.00 H new ATOM 0 HA PHE A 6 9.645 0.677 2.780 1.00 0.00 H new ATOM 0 HB2 PHE A 6 7.809 2.873 2.428 1.00 0.00 H new ATOM 0 HB3 PHE A 6 6.986 1.412 1.921 1.00 0.00 H new ATOM 0 HD1 PHE A 6 7.823 -0.725 3.542 1.00 0.00 H new ATOM 0 HD2 PHE A 6 7.452 3.403 4.657 1.00 0.00 H new ATOM 0 HE1 PHE A 6 7.557 -1.392 5.917 1.00 0.00 H new ATOM 0 HE2 PHE A 6 7.187 2.742 7.032 1.00 0.00 H new ATOM 0 HZ PHE A 6 7.238 0.341 7.663 1.00 0.00 H new ATOM 89 N THR A 7 9.797 -0.523 0.432 1.00 0.00 N ATOM 90 CA THR A 7 9.557 -1.451 -0.706 1.00 0.00 C ATOM 91 C THR A 7 10.800 -2.312 -0.933 1.00 0.00 C ATOM 92 O THR A 7 11.447 -2.737 0.004 1.00 0.00 O ATOM 93 CB THR A 7 9.232 -0.653 -1.971 1.00 0.00 C ATOM 94 OG1 THR A 7 9.015 -1.550 -3.051 1.00 0.00 O ATOM 95 CG2 THR A 7 10.392 0.281 -2.310 1.00 0.00 C ATOM 0 H THR A 7 10.720 -0.587 0.861 1.00 0.00 H new ATOM 0 HA THR A 7 8.711 -2.097 -0.473 1.00 0.00 H new ATOM 0 HB THR A 7 8.334 -0.059 -1.800 1.00 0.00 H new ATOM 0 HG1 THR A 7 9.434 -1.193 -3.862 1.00 0.00 H new ATOM 0 HG21 THR A 7 10.153 0.845 -3.211 1.00 0.00 H new ATOM 0 HG22 THR A 7 10.557 0.971 -1.483 1.00 0.00 H new ATOM 0 HG23 THR A 7 11.295 -0.306 -2.478 1.00 0.00 H new ATOM 103 N ASP A 8 11.139 -2.587 -2.164 1.00 0.00 N ATOM 104 CA ASP A 8 12.335 -3.433 -2.422 1.00 0.00 C ATOM 105 C ASP A 8 13.534 -2.555 -2.782 1.00 0.00 C ATOM 106 O ASP A 8 14.554 -2.598 -2.124 1.00 0.00 O ATOM 107 CB ASP A 8 12.041 -4.393 -3.574 1.00 0.00 C ATOM 108 CG ASP A 8 13.329 -5.104 -3.990 1.00 0.00 C ATOM 109 OD1 ASP A 8 14.259 -5.114 -3.199 1.00 0.00 O ATOM 110 OD2 ASP A 8 13.365 -5.626 -5.092 1.00 0.00 O ATOM 0 H ASP A 8 10.643 -2.264 -2.995 1.00 0.00 H new ATOM 0 HA ASP A 8 12.569 -4.001 -1.522 1.00 0.00 H new ATOM 0 HB2 ASP A 8 11.292 -5.124 -3.269 1.00 0.00 H new ATOM 0 HB3 ASP A 8 11.626 -3.845 -4.420 1.00 0.00 H new ATOM 115 N SER A 9 13.425 -1.769 -3.825 1.00 0.00 N ATOM 116 CA SER A 9 14.570 -0.895 -4.226 1.00 0.00 C ATOM 117 C SER A 9 15.268 -0.347 -2.977 1.00 0.00 C ATOM 118 O SER A 9 16.415 -0.641 -2.716 1.00 0.00 O ATOM 119 CB SER A 9 14.064 0.273 -5.063 1.00 0.00 C ATOM 120 OG SER A 9 12.711 0.549 -4.724 1.00 0.00 O ATOM 0 H SER A 9 12.595 -1.695 -4.414 1.00 0.00 H new ATOM 0 HA SER A 9 15.274 -1.487 -4.811 1.00 0.00 H new ATOM 0 HB2 SER A 9 14.681 1.154 -4.887 1.00 0.00 H new ATOM 0 HB3 SER A 9 14.143 0.035 -6.124 1.00 0.00 H new ATOM 0 HG SER A 9 12.386 1.301 -5.261 1.00 0.00 H new ATOM 126 N TYR A 10 14.584 0.445 -2.198 1.00 0.00 N ATOM 127 CA TYR A 10 15.212 0.999 -0.969 1.00 0.00 C ATOM 128 C TYR A 10 15.968 -0.118 -0.244 1.00 0.00 C ATOM 129 O TYR A 10 17.135 0.005 0.069 1.00 0.00 O ATOM 130 CB TYR A 10 14.108 1.596 -0.077 1.00 0.00 C ATOM 131 CG TYR A 10 13.982 0.851 1.239 1.00 0.00 C ATOM 132 CD1 TYR A 10 14.767 1.225 2.336 1.00 0.00 C ATOM 133 CD2 TYR A 10 13.081 -0.214 1.355 1.00 0.00 C ATOM 134 CE1 TYR A 10 14.651 0.535 3.548 1.00 0.00 C ATOM 135 CE2 TYR A 10 12.964 -0.904 2.567 1.00 0.00 C ATOM 136 CZ TYR A 10 13.749 -0.529 3.664 1.00 0.00 C ATOM 137 OH TYR A 10 13.634 -1.210 4.860 1.00 0.00 O ATOM 0 H TYR A 10 13.619 0.731 -2.360 1.00 0.00 H new ATOM 0 HA TYR A 10 15.923 1.786 -1.218 1.00 0.00 H new ATOM 0 HB2 TYR A 10 14.327 2.646 0.119 1.00 0.00 H new ATOM 0 HB3 TYR A 10 13.156 1.563 -0.606 1.00 0.00 H new ATOM 0 HD1 TYR A 10 15.463 2.046 2.247 1.00 0.00 H new ATOM 0 HD2 TYR A 10 12.476 -0.503 0.509 1.00 0.00 H new ATOM 0 HE1 TYR A 10 15.257 0.823 4.394 1.00 0.00 H new ATOM 0 HE2 TYR A 10 12.268 -1.725 2.656 1.00 0.00 H new ATOM 0 HH TYR A 10 12.963 -1.918 4.770 1.00 0.00 H new ATOM 147 N SER A 11 15.305 -1.207 0.019 1.00 0.00 N ATOM 148 CA SER A 11 15.973 -2.333 0.716 1.00 0.00 C ATOM 149 C SER A 11 17.320 -2.600 0.043 1.00 0.00 C ATOM 150 O SER A 11 18.347 -2.663 0.689 1.00 0.00 O ATOM 151 CB SER A 11 15.076 -3.566 0.628 1.00 0.00 C ATOM 152 OG SER A 11 15.746 -4.680 1.203 1.00 0.00 O ATOM 0 H SER A 11 14.326 -1.364 -0.220 1.00 0.00 H new ATOM 0 HA SER A 11 16.143 -2.091 1.765 1.00 0.00 H new ATOM 0 HB2 SER A 11 14.137 -3.384 1.150 1.00 0.00 H new ATOM 0 HB3 SER A 11 14.827 -3.775 -0.413 1.00 0.00 H new ATOM 0 HG SER A 11 15.171 -5.472 1.149 1.00 0.00 H new ATOM 158 N ARG A 12 17.325 -2.735 -1.254 1.00 0.00 N ATOM 159 CA ARG A 12 18.608 -2.971 -1.974 1.00 0.00 C ATOM 160 C ARG A 12 19.385 -1.656 -2.034 1.00 0.00 C ATOM 161 O ARG A 12 20.590 -1.633 -2.193 1.00 0.00 O ATOM 162 CB ARG A 12 18.315 -3.471 -3.399 1.00 0.00 C ATOM 163 CG ARG A 12 17.865 -2.313 -4.297 1.00 0.00 C ATOM 164 CD ARG A 12 18.030 -2.716 -5.763 1.00 0.00 C ATOM 165 NE ARG A 12 19.443 -3.119 -6.012 1.00 0.00 N ATOM 166 CZ ARG A 12 19.716 -4.013 -6.922 1.00 0.00 C ATOM 167 NH1 ARG A 12 19.455 -3.767 -8.177 1.00 0.00 N ATOM 168 NH2 ARG A 12 20.249 -5.154 -6.578 1.00 0.00 N ATOM 0 H ARG A 12 16.496 -2.692 -1.847 1.00 0.00 H new ATOM 0 HA ARG A 12 19.197 -3.724 -1.451 1.00 0.00 H new ATOM 0 HB2 ARG A 12 19.207 -3.937 -3.817 1.00 0.00 H new ATOM 0 HB3 ARG A 12 17.540 -4.237 -3.369 1.00 0.00 H new ATOM 0 HG2 ARG A 12 16.824 -2.062 -4.092 1.00 0.00 H new ATOM 0 HG3 ARG A 12 18.456 -1.422 -4.084 1.00 0.00 H new ATOM 0 HD2 ARG A 12 17.358 -3.540 -6.002 1.00 0.00 H new ATOM 0 HD3 ARG A 12 17.758 -1.884 -6.413 1.00 0.00 H new ATOM 0 HE ARG A 12 20.197 -2.696 -5.471 1.00 0.00 H new ATOM 0 HH11 ARG A 12 19.038 -2.876 -8.446 1.00 0.00 H new ATOM 0 HH12 ARG A 12 19.668 -4.466 -8.889 1.00 0.00 H new ATOM 0 HH21 ARG A 12 20.452 -5.347 -5.597 1.00 0.00 H new ATOM 0 HH22 ARG A 12 20.462 -5.853 -7.290 1.00 0.00 H new ATOM 182 N TYR A 13 18.690 -0.558 -1.913 1.00 0.00 N ATOM 183 CA TYR A 13 19.354 0.772 -1.966 1.00 0.00 C ATOM 184 C TYR A 13 19.801 1.172 -0.552 1.00 0.00 C ATOM 185 O TYR A 13 20.402 2.209 -0.351 1.00 0.00 O ATOM 186 CB TYR A 13 18.353 1.789 -2.560 1.00 0.00 C ATOM 187 CG TYR A 13 18.276 3.055 -1.731 1.00 0.00 C ATOM 188 CD1 TYR A 13 17.703 3.025 -0.453 1.00 0.00 C ATOM 189 CD2 TYR A 13 18.774 4.257 -2.246 1.00 0.00 C ATOM 190 CE1 TYR A 13 17.631 4.196 0.309 1.00 0.00 C ATOM 191 CE2 TYR A 13 18.702 5.428 -1.484 1.00 0.00 C ATOM 192 CZ TYR A 13 18.131 5.398 -0.206 1.00 0.00 C ATOM 193 OH TYR A 13 18.060 6.553 0.545 1.00 0.00 O ATOM 0 H TYR A 13 17.679 -0.527 -1.778 1.00 0.00 H new ATOM 0 HA TYR A 13 20.242 0.745 -2.598 1.00 0.00 H new ATOM 0 HB2 TYR A 13 18.651 2.039 -3.578 1.00 0.00 H new ATOM 0 HB3 TYR A 13 17.365 1.333 -2.620 1.00 0.00 H new ATOM 0 HD1 TYR A 13 17.317 2.098 -0.056 1.00 0.00 H new ATOM 0 HD2 TYR A 13 19.214 4.281 -3.232 1.00 0.00 H new ATOM 0 HE1 TYR A 13 17.190 4.173 1.294 1.00 0.00 H new ATOM 0 HE2 TYR A 13 19.087 6.355 -1.882 1.00 0.00 H new ATOM 0 HH TYR A 13 18.453 7.296 0.041 1.00 0.00 H new ATOM 203 N ARG A 14 19.515 0.357 0.427 1.00 0.00 N ATOM 204 CA ARG A 14 19.927 0.691 1.819 1.00 0.00 C ATOM 205 C ARG A 14 21.295 0.068 2.102 1.00 0.00 C ATOM 206 O ARG A 14 22.294 0.754 2.189 1.00 0.00 O ATOM 207 CB ARG A 14 18.896 0.139 2.808 1.00 0.00 C ATOM 208 CG ARG A 14 18.932 0.963 4.096 1.00 0.00 C ATOM 209 CD ARG A 14 18.592 0.065 5.287 1.00 0.00 C ATOM 210 NE ARG A 14 19.624 0.235 6.348 1.00 0.00 N ATOM 211 CZ ARG A 14 19.339 -0.057 7.588 1.00 0.00 C ATOM 212 NH1 ARG A 14 18.200 0.319 8.101 1.00 0.00 N ATOM 213 NH2 ARG A 14 20.194 -0.724 8.314 1.00 0.00 N ATOM 0 H ARG A 14 19.014 -0.525 0.322 1.00 0.00 H new ATOM 0 HA ARG A 14 19.987 1.773 1.932 1.00 0.00 H new ATOM 0 HB2 ARG A 14 17.899 0.175 2.368 1.00 0.00 H new ATOM 0 HB3 ARG A 14 19.110 -0.907 3.027 1.00 0.00 H new ATOM 0 HG2 ARG A 14 19.920 1.404 4.230 1.00 0.00 H new ATOM 0 HG3 ARG A 14 18.221 1.786 4.033 1.00 0.00 H new ATOM 0 HD2 ARG A 14 17.607 0.320 5.679 1.00 0.00 H new ATOM 0 HD3 ARG A 14 18.549 -0.977 4.970 1.00 0.00 H new ATOM 0 HE ARG A 14 20.553 0.579 6.106 1.00 0.00 H new ATOM 0 HH11 ARG A 14 17.532 0.841 7.533 1.00 0.00 H new ATOM 0 HH12 ARG A 14 17.977 0.091 9.070 1.00 0.00 H new ATOM 0 HH21 ARG A 14 21.085 -1.017 7.913 1.00 0.00 H new ATOM 0 HH22 ARG A 14 19.972 -0.952 9.283 1.00 0.00 H new ATOM 227 N LYS A 15 21.348 -1.230 2.244 1.00 0.00 N ATOM 228 CA LYS A 15 22.653 -1.899 2.518 1.00 0.00 C ATOM 229 C LYS A 15 23.747 -1.284 1.639 1.00 0.00 C ATOM 230 O LYS A 15 24.871 -1.110 2.066 1.00 0.00 O ATOM 231 CB LYS A 15 22.532 -3.393 2.209 1.00 0.00 C ATOM 232 CG LYS A 15 21.816 -4.098 3.363 1.00 0.00 C ATOM 233 CD LYS A 15 20.304 -4.046 3.132 1.00 0.00 C ATOM 234 CE LYS A 15 19.679 -5.381 3.541 1.00 0.00 C ATOM 235 NZ LYS A 15 19.609 -5.463 5.027 1.00 0.00 N ATOM 0 H LYS A 15 20.545 -1.855 2.182 1.00 0.00 H new ATOM 0 HA LYS A 15 22.915 -1.761 3.567 1.00 0.00 H new ATOM 0 HB2 LYS A 15 21.979 -3.539 1.281 1.00 0.00 H new ATOM 0 HB3 LYS A 15 23.522 -3.826 2.063 1.00 0.00 H new ATOM 0 HG2 LYS A 15 22.149 -5.134 3.433 1.00 0.00 H new ATOM 0 HG3 LYS A 15 22.067 -3.618 4.309 1.00 0.00 H new ATOM 0 HD2 LYS A 15 19.865 -3.234 3.711 1.00 0.00 H new ATOM 0 HD3 LYS A 15 20.093 -3.840 2.083 1.00 0.00 H new ATOM 0 HE2 LYS A 15 18.680 -5.473 3.114 1.00 0.00 H new ATOM 0 HE3 LYS A 15 20.271 -6.207 3.148 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 19.184 -6.371 5.305 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 20.568 -5.393 5.424 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 19.026 -4.682 5.391 1.00 0.00 H new ATOM 249 N GLN A 16 23.429 -0.956 0.413 1.00 0.00 N ATOM 250 CA GLN A 16 24.455 -0.354 -0.491 1.00 0.00 C ATOM 251 C GLN A 16 25.273 0.681 0.282 1.00 0.00 C ATOM 252 O GLN A 16 26.484 0.728 0.185 1.00 0.00 O ATOM 253 CB GLN A 16 23.768 0.332 -1.678 1.00 0.00 C ATOM 254 CG GLN A 16 23.274 -0.722 -2.672 1.00 0.00 C ATOM 255 CD GLN A 16 22.214 -0.104 -3.586 1.00 0.00 C ATOM 256 OE1 GLN A 16 22.055 1.100 -3.623 1.00 0.00 O ATOM 257 NE2 GLN A 16 21.478 -0.883 -4.331 1.00 0.00 N ATOM 0 H GLN A 16 22.505 -1.079 -0.001 1.00 0.00 H new ATOM 0 HA GLN A 16 25.111 -1.143 -0.859 1.00 0.00 H new ATOM 0 HB2 GLN A 16 22.930 0.934 -1.326 1.00 0.00 H new ATOM 0 HB3 GLN A 16 24.464 1.011 -2.170 1.00 0.00 H new ATOM 0 HG2 GLN A 16 24.108 -1.096 -3.266 1.00 0.00 H new ATOM 0 HG3 GLN A 16 22.856 -1.574 -2.137 1.00 0.00 H new ATOM 0 HE21 GLN A 16 21.612 -1.894 -4.300 1.00 0.00 H new ATOM 0 HE22 GLN A 16 20.769 -0.481 -4.944 1.00 0.00 H new ATOM 266 N MET A 17 24.623 1.512 1.049 1.00 0.00 N ATOM 267 CA MET A 17 25.364 2.545 1.827 1.00 0.00 C ATOM 268 C MET A 17 26.593 1.910 2.476 1.00 0.00 C ATOM 269 O MET A 17 27.707 2.100 2.032 1.00 0.00 O ATOM 270 CB MET A 17 24.451 3.121 2.911 1.00 0.00 C ATOM 271 CG MET A 17 23.251 3.807 2.257 1.00 0.00 C ATOM 272 SD MET A 17 23.811 5.279 1.364 1.00 0.00 S ATOM 273 CE MET A 17 22.300 5.551 0.406 1.00 0.00 C ATOM 0 H MET A 17 23.610 1.521 1.171 1.00 0.00 H new ATOM 0 HA MET A 17 25.681 3.346 1.159 1.00 0.00 H new ATOM 0 HB2 MET A 17 24.111 2.326 3.575 1.00 0.00 H new ATOM 0 HB3 MET A 17 25.002 3.835 3.524 1.00 0.00 H new ATOM 0 HG2 MET A 17 22.754 3.120 1.572 1.00 0.00 H new ATOM 0 HG3 MET A 17 22.519 4.085 3.016 1.00 0.00 H new ATOM 0 HE1 MET A 17 22.425 6.428 -0.229 1.00 0.00 H new ATOM 0 HE2 MET A 17 22.101 4.678 -0.216 1.00 0.00 H new ATOM 0 HE3 MET A 17 21.462 5.711 1.085 1.00 0.00 H new ATOM 283 N ALA A 18 26.399 1.160 3.525 1.00 0.00 N ATOM 284 CA ALA A 18 27.559 0.515 4.202 1.00 0.00 C ATOM 285 C ALA A 18 28.500 -0.067 3.151 1.00 0.00 C ATOM 286 O ALA A 18 29.665 0.275 3.091 1.00 0.00 O ATOM 287 CB ALA A 18 27.059 -0.604 5.116 1.00 0.00 C ATOM 0 H ALA A 18 25.489 0.966 3.942 1.00 0.00 H new ATOM 0 HA ALA A 18 28.092 1.257 4.797 1.00 0.00 H new ATOM 0 HB1 ALA A 18 27.908 -1.076 5.611 1.00 0.00 H new ATOM 0 HB2 ALA A 18 26.387 -0.188 5.866 1.00 0.00 H new ATOM 0 HB3 ALA A 18 26.526 -1.347 4.523 1.00 0.00 H new ATOM 293 N VAL A 19 28.000 -0.943 2.325 1.00 0.00 N ATOM 294 CA VAL A 19 28.857 -1.557 1.263 1.00 0.00 C ATOM 295 C VAL A 19 29.798 -0.489 0.682 1.00 0.00 C ATOM 296 O VAL A 19 31.000 -0.661 0.655 1.00 0.00 O ATOM 297 CB VAL A 19 27.961 -2.135 0.152 1.00 0.00 C ATOM 298 CG1 VAL A 19 28.735 -2.214 -1.168 1.00 0.00 C ATOM 299 CG2 VAL A 19 27.505 -3.545 0.543 1.00 0.00 C ATOM 0 H VAL A 19 27.032 -1.264 2.337 1.00 0.00 H new ATOM 0 HA VAL A 19 29.455 -2.361 1.692 1.00 0.00 H new ATOM 0 HB VAL A 19 27.097 -1.483 0.026 1.00 0.00 H new ATOM 0 HG11 VAL A 19 28.089 -2.624 -1.944 1.00 0.00 H new ATOM 0 HG12 VAL A 19 29.062 -1.216 -1.458 1.00 0.00 H new ATOM 0 HG13 VAL A 19 29.605 -2.858 -1.042 1.00 0.00 H new ATOM 0 HG21 VAL A 19 26.871 -3.954 -0.244 1.00 0.00 H new ATOM 0 HG22 VAL A 19 28.377 -4.186 0.676 1.00 0.00 H new ATOM 0 HG23 VAL A 19 26.943 -3.500 1.476 1.00 0.00 H new ATOM 309 N LYS A 20 29.262 0.610 0.217 1.00 0.00 N ATOM 310 CA LYS A 20 30.131 1.676 -0.357 1.00 0.00 C ATOM 311 C LYS A 20 30.806 2.451 0.775 1.00 0.00 C ATOM 312 O LYS A 20 30.839 2.013 1.908 1.00 0.00 O ATOM 313 CB LYS A 20 29.277 2.633 -1.192 1.00 0.00 C ATOM 314 CG LYS A 20 28.347 1.828 -2.102 1.00 0.00 C ATOM 315 CD LYS A 20 27.394 2.779 -2.828 1.00 0.00 C ATOM 316 CE LYS A 20 26.235 3.148 -1.900 1.00 0.00 C ATOM 317 NZ LYS A 20 25.240 3.966 -2.649 1.00 0.00 N ATOM 0 H LYS A 20 28.263 0.813 0.211 1.00 0.00 H new ATOM 0 HA LYS A 20 30.894 1.222 -0.989 1.00 0.00 H new ATOM 0 HB2 LYS A 20 28.692 3.280 -0.538 1.00 0.00 H new ATOM 0 HB3 LYS A 20 29.918 3.280 -1.791 1.00 0.00 H new ATOM 0 HG2 LYS A 20 28.931 1.260 -2.825 1.00 0.00 H new ATOM 0 HG3 LYS A 20 27.780 1.107 -1.513 1.00 0.00 H new ATOM 0 HD2 LYS A 20 27.927 3.678 -3.137 1.00 0.00 H new ATOM 0 HD3 LYS A 20 27.013 2.307 -3.734 1.00 0.00 H new ATOM 0 HE2 LYS A 20 25.762 2.245 -1.514 1.00 0.00 H new ATOM 0 HE3 LYS A 20 26.607 3.706 -1.040 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 24.452 4.217 -2.019 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 25.695 4.834 -2.997 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 24.877 3.419 -3.455 1.00 0.00 H new HETATM 331 N LYN A 21 31.346 3.602 0.479 1.00 0.00 N HETATM 332 CA LYN A 21 32.018 4.404 1.540 1.00 0.00 C HETATM 333 CB LYN A 21 33.101 3.556 2.210 1.00 0.00 C HETATM 334 CG LYN A 21 33.130 3.857 3.709 1.00 0.00 C HETATM 335 CD LYN A 21 32.351 2.778 4.463 1.00 0.00 C HETATM 336 CE LYN A 21 33.015 2.518 5.816 1.00 0.00 C HETATM 337 NZ LYN A 21 33.663 1.176 5.801 1.00 0.00 N HETATM 338 C LYN A 21 32.658 5.645 0.914 1.00 0.00 C HETATM 339 O LYN A 21 32.535 5.879 -0.272 1.00 0.00 O HETATM 340 NT LYN A 21 33.343 6.459 1.669 1.00 0.00 N HETATM 0 HZ3 LYN A 21 34.106 1.002 6.703 1.00 0.00 H new HETATM 0 HZ2 LYN A 21 32.959 0.460 5.625 1.00 0.00 H new HETATM 0 HZ1 LYN A 21 34.368 1.147 5.065 1.00 0.00 H new HETATM 0 HG3 LYN A 21 34.160 3.891 4.064 1.00 0.00 H new HETATM 0 HG2 LYN A 21 32.694 4.837 3.902 1.00 0.00 H new HETATM 0 HE3 LYN A 21 33.756 3.290 6.024 1.00 0.00 H new HETATM 0 HE2 LYN A 21 32.273 2.567 6.613 1.00 0.00 H new HETATM 0 HD3 LYN A 21 31.318 3.095 4.608 1.00 0.00 H new HETATM 0 HD2 LYN A 21 32.323 1.859 3.877 1.00 0.00 H new HETATM 0 HB3 LYN A 21 32.903 2.497 2.045 1.00 0.00 H new HETATM 0 HB2 LYN A 21 34.073 3.771 1.766 1.00 0.00 H new HETATM 0 HA LYN A 21 31.283 4.711 2.284 1.00 0.00 H new HETATM 0 H LYN A 21 34.274 6.440 2.086 1.00 0.00 H new TER 356 LYN A 21