USER MOD reduce.3.24.130724 H: found=0, std=0, add=160, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 161 hydrogens (0 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 Set 1.1: A 16 ASN : amide:sc= 0.592 K(o=1.3,f=-6.3!) USER MOD Set 1.2: A 20 LYS NZ :NH3+ 165:sc= 0.663 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 112 N ARG A 8 21.557 8.857 15.926 1.00 0.00 N ATOM 113 CA ARG A 8 22.131 9.817 16.854 1.00 0.00 C ATOM 114 C ARG A 8 23.428 9.266 17.451 1.00 0.00 C ATOM 115 O ARG A 8 24.337 10.026 17.779 1.00 0.00 O ATOM 116 CB ARG A 8 21.155 10.143 17.986 1.00 0.00 C ATOM 117 CG ARG A 8 19.934 10.896 17.455 1.00 0.00 C ATOM 118 CD ARG A 8 18.964 11.237 18.589 1.00 0.00 C ATOM 119 NE ARG A 8 19.535 12.305 19.439 1.00 0.00 N ATOM 120 CZ ARG A 8 18.973 12.744 20.573 1.00 0.00 C ATOM 121 NH1 ARG A 8 17.790 12.256 20.967 1.00 0.00 N ATOM 122 NH2 ARG A 8 19.595 13.672 21.314 1.00 0.00 N ATOM 0 HA ARG A 8 22.341 10.731 16.298 1.00 0.00 H new ATOM 0 HB2 ARG A 8 20.835 9.221 18.473 1.00 0.00 H new ATOM 0 HB3 ARG A 8 21.658 10.745 18.743 1.00 0.00 H new ATOM 0 HG2 ARG A 8 20.255 11.812 16.958 1.00 0.00 H new ATOM 0 HG3 ARG A 8 19.425 10.289 16.706 1.00 0.00 H new ATOM 0 HD2 ARG A 8 18.009 11.561 18.176 1.00 0.00 H new ATOM 0 HD3 ARG A 8 18.767 10.349 19.190 1.00 0.00 H new ATOM 0 HE ARG A 8 20.412 12.734 19.143 1.00 0.00 H new ATOM 0 HH11 ARG A 8 17.316 11.550 20.404 1.00 0.00 H new ATOM 0 HH12 ARG A 8 17.362 12.590 21.831 1.00 0.00 H new ATOM 0 HH21 ARG A 8 20.496 14.044 21.014 1.00 0.00 H new ATOM 0 HH22 ARG A 8 19.167 14.006 22.177 1.00 0.00 H new ATOM 136 N ARG A 9 23.471 7.947 17.576 1.00 0.00 N ATOM 137 CA ARG A 9 24.679 7.278 18.026 1.00 0.00 C ATOM 138 C ARG A 9 25.766 7.364 16.953 1.00 0.00 C ATOM 139 O ARG A 9 26.951 7.456 17.271 1.00 0.00 O ATOM 140 CB ARG A 9 24.405 5.807 18.349 1.00 0.00 C ATOM 141 CG ARG A 9 23.510 5.673 19.583 1.00 0.00 C ATOM 142 CD ARG A 9 23.189 4.206 19.870 1.00 0.00 C ATOM 143 NE ARG A 9 22.315 4.102 21.061 1.00 0.00 N ATOM 144 CZ ARG A 9 21.868 2.944 21.565 1.00 0.00 C ATOM 145 NH1 ARG A 9 22.215 1.785 20.992 1.00 0.00 N ATOM 146 NH2 ARG A 9 21.072 2.947 22.644 1.00 0.00 N ATOM 0 H ARG A 9 22.689 7.325 17.373 1.00 0.00 H new ATOM 0 HA ARG A 9 25.019 7.781 18.932 1.00 0.00 H new ATOM 0 HB2 ARG A 9 23.927 5.327 17.495 1.00 0.00 H new ATOM 0 HB3 ARG A 9 25.348 5.287 18.521 1.00 0.00 H new ATOM 0 HG2 ARG A 9 24.006 6.116 20.446 1.00 0.00 H new ATOM 0 HG3 ARG A 9 22.585 6.228 19.428 1.00 0.00 H new ATOM 0 HD2 ARG A 9 22.697 3.757 19.007 1.00 0.00 H new ATOM 0 HD3 ARG A 9 24.111 3.649 20.036 1.00 0.00 H new ATOM 0 HE ARG A 9 22.036 4.966 21.526 1.00 0.00 H new ATOM 0 HH11 ARG A 9 22.820 1.783 20.171 1.00 0.00 H new ATOM 0 HH12 ARG A 9 21.874 0.904 21.376 1.00 0.00 H new ATOM 0 HH21 ARG A 9 20.807 3.830 23.080 1.00 0.00 H new ATOM 0 HH22 ARG A 9 20.731 2.066 23.029 1.00 0.00 H new ATOM 160 N LYS A 10 25.324 7.332 15.705 1.00 0.00 N ATOM 161 CA LYS A 10 26.241 7.446 14.583 1.00 0.00 C ATOM 162 C LYS A 10 26.859 8.846 14.577 1.00 0.00 C ATOM 163 O LYS A 10 28.058 8.998 14.350 1.00 0.00 O ATOM 164 CB LYS A 10 25.535 7.079 13.276 1.00 0.00 C ATOM 165 CG LYS A 10 25.559 5.567 13.047 1.00 0.00 C ATOM 166 CD LYS A 10 24.674 5.177 11.861 1.00 0.00 C ATOM 167 CE LYS A 10 25.370 5.486 10.533 1.00 0.00 C ATOM 168 NZ LYS A 10 24.548 5.015 9.396 1.00 0.00 N ATOM 0 H LYS A 10 24.343 7.229 15.445 1.00 0.00 H new ATOM 0 HA LYS A 10 27.061 6.735 14.686 1.00 0.00 H new ATOM 0 HB2 LYS A 10 24.503 7.430 13.305 1.00 0.00 H new ATOM 0 HB3 LYS A 10 26.021 7.585 12.441 1.00 0.00 H new ATOM 0 HG2 LYS A 10 26.583 5.240 12.865 1.00 0.00 H new ATOM 0 HG3 LYS A 10 25.216 5.054 13.945 1.00 0.00 H new ATOM 0 HD2 LYS A 10 24.437 4.114 11.913 1.00 0.00 H new ATOM 0 HD3 LYS A 10 23.729 5.717 11.915 1.00 0.00 H new ATOM 0 HE2 LYS A 10 25.541 6.559 10.446 1.00 0.00 H new ATOM 0 HE3 LYS A 10 26.347 5.004 10.507 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 25.034 5.232 8.503 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 24.406 3.988 9.472 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 23.625 5.494 9.413 1.00 0.00 H new ATOM 182 N LEU A 11 26.011 9.833 14.828 1.00 0.00 N ATOM 183 CA LEU A 11 26.458 11.216 14.848 1.00 0.00 C ATOM 184 C LEU A 11 27.411 11.421 16.027 1.00 0.00 C ATOM 185 O LEU A 11 28.376 12.178 15.926 1.00 0.00 O ATOM 186 CB LEU A 11 25.260 12.167 14.854 1.00 0.00 C ATOM 187 CG LEU A 11 24.338 12.092 13.635 1.00 0.00 C ATOM 188 CD1 LEU A 11 23.442 13.329 13.549 1.00 0.00 C ATOM 189 CD2 LEU A 11 25.145 11.878 12.352 1.00 0.00 C ATOM 0 H LEU A 11 25.018 9.703 15.019 1.00 0.00 H new ATOM 0 HA LEU A 11 27.016 11.449 13.941 1.00 0.00 H new ATOM 0 HB2 LEU A 11 24.667 11.967 15.746 1.00 0.00 H new ATOM 0 HB3 LEU A 11 25.632 13.188 14.941 1.00 0.00 H new ATOM 0 HG LEU A 11 23.683 11.228 13.753 1.00 0.00 H new ATOM 0 HD11 LEU A 11 22.797 13.251 12.674 1.00 0.00 H new ATOM 0 HD12 LEU A 11 22.829 13.397 14.447 1.00 0.00 H new ATOM 0 HD13 LEU A 11 24.062 14.222 13.464 1.00 0.00 H new ATOM 0 HD21 LEU A 11 24.467 11.828 11.500 1.00 0.00 H new ATOM 0 HD22 LEU A 11 25.839 12.708 12.216 1.00 0.00 H new ATOM 0 HD23 LEU A 11 25.705 10.946 12.425 1.00 0.00 H new ATOM 201 N LYS A 12 27.109 10.734 17.119 1.00 0.00 N ATOM 202 CA LYS A 12 27.908 10.855 18.326 1.00 0.00 C ATOM 203 C LYS A 12 29.296 10.263 18.076 1.00 0.00 C ATOM 204 O LYS A 12 30.305 10.857 18.453 1.00 0.00 O ATOM 205 CB LYS A 12 27.177 10.232 19.517 1.00 0.00 C ATOM 206 CG LYS A 12 27.969 10.431 20.811 1.00 0.00 C ATOM 207 CD LYS A 12 27.198 9.887 22.016 1.00 0.00 C ATOM 208 CE LYS A 12 27.994 10.078 23.308 1.00 0.00 C ATOM 209 NZ LYS A 12 27.233 9.558 24.466 1.00 0.00 N ATOM 0 H LYS A 12 26.321 10.091 17.193 1.00 0.00 H new ATOM 0 HA LYS A 12 28.052 11.904 18.584 1.00 0.00 H new ATOM 0 HB2 LYS A 12 26.189 10.682 19.618 1.00 0.00 H new ATOM 0 HB3 LYS A 12 27.026 9.167 19.339 1.00 0.00 H new ATOM 0 HG2 LYS A 12 28.932 9.926 20.733 1.00 0.00 H new ATOM 0 HG3 LYS A 12 28.175 11.491 20.956 1.00 0.00 H new ATOM 0 HD2 LYS A 12 26.238 10.396 22.098 1.00 0.00 H new ATOM 0 HD3 LYS A 12 26.986 8.828 21.869 1.00 0.00 H new ATOM 0 HE2 LYS A 12 28.951 9.562 23.232 1.00 0.00 H new ATOM 0 HE3 LYS A 12 28.213 11.136 23.454 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 27.787 9.695 25.335 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 26.331 10.069 24.546 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 27.046 8.544 24.331 1.00 0.00 H new ATOM 223 N LYS A 13 29.302 9.100 17.443 1.00 0.00 N ATOM 224 CA LYS A 13 30.542 8.375 17.220 1.00 0.00 C ATOM 225 C LYS A 13 31.351 9.083 16.131 1.00 0.00 C ATOM 226 O LYS A 13 32.581 9.079 16.164 1.00 0.00 O ATOM 227 CB LYS A 13 30.256 6.904 16.915 1.00 0.00 C ATOM 228 CG LYS A 13 29.793 6.164 18.171 1.00 0.00 C ATOM 229 CD LYS A 13 29.335 4.743 17.833 1.00 0.00 C ATOM 230 CE LYS A 13 28.900 3.993 19.095 1.00 0.00 C ATOM 231 NZ LYS A 13 28.635 2.570 18.785 1.00 0.00 N ATOM 0 H LYS A 13 28.468 8.641 17.077 1.00 0.00 H new ATOM 0 HA LYS A 13 31.152 8.376 18.123 1.00 0.00 H new ATOM 0 HB2 LYS A 13 29.490 6.831 16.143 1.00 0.00 H new ATOM 0 HB3 LYS A 13 31.154 6.430 16.519 1.00 0.00 H new ATOM 0 HG2 LYS A 13 30.607 6.125 18.895 1.00 0.00 H new ATOM 0 HG3 LYS A 13 28.975 6.712 18.639 1.00 0.00 H new ATOM 0 HD2 LYS A 13 28.507 4.782 17.125 1.00 0.00 H new ATOM 0 HD3 LYS A 13 30.146 4.202 17.345 1.00 0.00 H new ATOM 0 HE2 LYS A 13 29.677 4.067 19.856 1.00 0.00 H new ATOM 0 HE3 LYS A 13 28.004 4.455 19.509 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 28.341 2.075 19.651 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 27.878 2.505 18.075 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 29.500 2.129 18.411 1.00 0.00 H new ATOM 245 N LEU A 14 30.628 9.674 15.190 1.00 0.00 N ATOM 246 CA LEU A 14 31.259 10.471 14.152 1.00 0.00 C ATOM 247 C LEU A 14 31.968 11.666 14.792 1.00 0.00 C ATOM 248 O LEU A 14 33.147 11.904 14.534 1.00 0.00 O ATOM 249 CB LEU A 14 30.236 10.863 13.083 1.00 0.00 C ATOM 250 CG LEU A 14 30.772 11.691 11.913 1.00 0.00 C ATOM 251 CD1 LEU A 14 31.719 10.861 11.043 1.00 0.00 C ATOM 252 CD2 LEU A 14 29.627 12.297 11.100 1.00 0.00 C ATOM 0 H LEU A 14 29.612 9.617 15.125 1.00 0.00 H new ATOM 0 HA LEU A 14 32.021 9.888 13.634 1.00 0.00 H new ATOM 0 HB2 LEU A 14 29.790 9.952 12.683 1.00 0.00 H new ATOM 0 HB3 LEU A 14 29.435 11.425 13.563 1.00 0.00 H new ATOM 0 HG LEU A 14 31.352 12.521 12.318 1.00 0.00 H new ATOM 0 HD11 LEU A 14 32.086 11.473 10.219 1.00 0.00 H new ATOM 0 HD12 LEU A 14 32.561 10.520 11.645 1.00 0.00 H new ATOM 0 HD13 LEU A 14 31.185 9.998 10.645 1.00 0.00 H new ATOM 0 HD21 LEU A 14 30.036 12.880 10.275 1.00 0.00 H new ATOM 0 HD22 LEU A 14 28.999 11.499 10.704 1.00 0.00 H new ATOM 0 HD23 LEU A 14 29.029 12.945 11.741 1.00 0.00 H new ATOM 264 N ARG A 15 31.220 12.386 15.615 1.00 0.00 N ATOM 265 CA ARG A 15 31.783 13.503 16.354 1.00 0.00 C ATOM 266 C ARG A 15 33.046 13.066 17.099 1.00 0.00 C ATOM 267 O ARG A 15 34.108 13.664 16.932 1.00 0.00 O ATOM 268 CB ARG A 15 30.775 14.064 17.359 1.00 0.00 C ATOM 269 CG ARG A 15 30.025 15.262 16.774 1.00 0.00 C ATOM 270 CD ARG A 15 28.993 15.801 17.766 1.00 0.00 C ATOM 271 NE ARG A 15 28.306 16.980 17.193 1.00 0.00 N ATOM 272 CZ ARG A 15 27.377 17.697 17.839 1.00 0.00 C ATOM 273 NH1 ARG A 15 26.998 17.342 19.075 1.00 0.00 N ATOM 274 NH2 ARG A 15 26.829 18.768 17.252 1.00 0.00 N ATOM 0 H ARG A 15 30.229 12.218 15.786 1.00 0.00 H new ATOM 0 HA ARG A 15 32.033 14.282 15.634 1.00 0.00 H new ATOM 0 HB2 ARG A 15 30.064 13.287 17.638 1.00 0.00 H new ATOM 0 HB3 ARG A 15 31.293 14.364 18.270 1.00 0.00 H new ATOM 0 HG2 ARG A 15 30.734 16.049 16.518 1.00 0.00 H new ATOM 0 HG3 ARG A 15 29.527 14.968 15.850 1.00 0.00 H new ATOM 0 HD2 ARG A 15 28.265 15.025 18.003 1.00 0.00 H new ATOM 0 HD3 ARG A 15 29.483 16.074 18.700 1.00 0.00 H new ATOM 0 HE ARG A 15 28.556 17.265 16.246 1.00 0.00 H new ATOM 0 HH11 ARG A 15 27.417 16.527 19.522 1.00 0.00 H new ATOM 0 HH12 ARG A 15 26.291 17.887 19.568 1.00 0.00 H new ATOM 0 HH21 ARG A 15 27.119 19.039 16.312 1.00 0.00 H new ATOM 0 HH22 ARG A 15 26.122 19.313 17.745 1.00 0.00 H new ATOM 288 N ASN A 16 32.889 12.025 17.904 1.00 0.00 N ATOM 289 CA ASN A 16 33.979 11.557 18.743 1.00 0.00 C ATOM 290 C ASN A 16 35.202 11.270 17.870 1.00 0.00 C ATOM 291 O ASN A 16 36.314 11.679 18.200 1.00 0.00 O ATOM 292 CB ASN A 16 33.600 10.263 19.467 1.00 0.00 C ATOM 293 CG ASN A 16 34.675 9.866 20.479 1.00 0.00 C ATOM 294 OD1 ASN A 16 35.491 8.988 20.246 1.00 0.00 O ATOM 295 ND2 ASN A 16 34.633 10.559 21.613 1.00 0.00 N ATOM 0 H ASN A 16 32.023 11.493 17.993 1.00 0.00 H new ATOM 0 HA ASN A 16 34.195 12.332 19.479 1.00 0.00 H new ATOM 0 HB2 ASN A 16 32.646 10.394 19.977 1.00 0.00 H new ATOM 0 HB3 ASN A 16 33.466 9.462 18.741 1.00 0.00 H new ATOM 0 HD21 ASN A 16 35.310 10.369 22.352 1.00 0.00 H new ATOM 0 HD22 ASN A 16 33.924 11.281 21.744 1.00 0.00 H new ATOM 302 N ALA A 17 34.955 10.568 16.773 1.00 0.00 N ATOM 303 CA ALA A 17 36.033 10.150 15.894 1.00 0.00 C ATOM 304 C ALA A 17 36.676 11.386 15.260 1.00 0.00 C ATOM 305 O ALA A 17 37.896 11.447 15.111 1.00 0.00 O ATOM 306 CB ALA A 17 35.491 9.175 14.848 1.00 0.00 C ATOM 0 H ALA A 17 34.024 10.279 16.474 1.00 0.00 H new ATOM 0 HA ALA A 17 36.806 9.627 16.457 1.00 0.00 H new ATOM 0 HB1 ALA A 17 36.300 8.862 14.189 1.00 0.00 H new ATOM 0 HB2 ALA A 17 35.071 8.302 15.347 1.00 0.00 H new ATOM 0 HB3 ALA A 17 34.714 9.666 14.261 1.00 0.00 H new ATOM 312 N LEU A 18 35.828 12.339 14.904 1.00 0.00 N ATOM 313 CA LEU A 18 36.285 13.523 14.197 1.00 0.00 C ATOM 314 C LEU A 18 37.190 14.343 15.119 1.00 0.00 C ATOM 315 O LEU A 18 38.191 14.902 14.675 1.00 0.00 O ATOM 316 CB LEU A 18 35.095 14.310 13.644 1.00 0.00 C ATOM 317 CG LEU A 18 35.434 15.613 12.916 1.00 0.00 C ATOM 318 CD1 LEU A 18 36.301 15.343 11.685 1.00 0.00 C ATOM 319 CD2 LEU A 18 34.163 16.388 12.562 1.00 0.00 C ATOM 0 H LEU A 18 34.826 12.315 15.092 1.00 0.00 H new ATOM 0 HA LEU A 18 36.882 13.243 13.329 1.00 0.00 H new ATOM 0 HB2 LEU A 18 34.546 13.666 12.958 1.00 0.00 H new ATOM 0 HB3 LEU A 18 34.423 14.542 14.470 1.00 0.00 H new ATOM 0 HG LEU A 18 36.018 16.240 13.590 1.00 0.00 H new ATOM 0 HD11 LEU A 18 36.528 16.285 11.186 1.00 0.00 H new ATOM 0 HD12 LEU A 18 37.230 14.863 11.992 1.00 0.00 H new ATOM 0 HD13 LEU A 18 35.764 14.689 10.998 1.00 0.00 H new ATOM 0 HD21 LEU A 18 34.431 17.310 12.046 1.00 0.00 H new ATOM 0 HD22 LEU A 18 33.534 15.778 11.913 1.00 0.00 H new ATOM 0 HD23 LEU A 18 33.618 16.629 13.475 1.00 0.00 H new ATOM 331 N LYS A 19 36.806 14.388 16.386 1.00 0.00 N ATOM 332 CA LYS A 19 37.552 15.156 17.368 1.00 0.00 C ATOM 333 C LYS A 19 38.922 14.508 17.582 1.00 0.00 C ATOM 334 O LYS A 19 39.925 15.204 17.731 1.00 0.00 O ATOM 335 CB LYS A 19 36.740 15.314 18.655 1.00 0.00 C ATOM 336 CG LYS A 19 37.450 16.244 19.641 1.00 0.00 C ATOM 337 CD LYS A 19 36.576 16.515 20.866 1.00 0.00 C ATOM 338 CE LYS A 19 37.307 17.402 21.876 1.00 0.00 C ATOM 339 NZ LYS A 19 36.420 17.728 23.016 1.00 0.00 N ATOM 0 H LYS A 19 35.987 13.905 16.755 1.00 0.00 H new ATOM 0 HA LYS A 19 37.730 16.168 17.004 1.00 0.00 H new ATOM 0 HB2 LYS A 19 35.753 15.713 18.420 1.00 0.00 H new ATOM 0 HB3 LYS A 19 36.588 14.338 19.115 1.00 0.00 H new ATOM 0 HG2 LYS A 19 38.393 15.796 19.955 1.00 0.00 H new ATOM 0 HG3 LYS A 19 37.693 17.185 19.148 1.00 0.00 H new ATOM 0 HD2 LYS A 19 35.649 16.998 20.556 1.00 0.00 H new ATOM 0 HD3 LYS A 19 36.301 15.571 21.337 1.00 0.00 H new ATOM 0 HE2 LYS A 19 38.201 16.893 22.237 1.00 0.00 H new ATOM 0 HE3 LYS A 19 37.638 18.320 21.390 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 36.931 18.330 23.692 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 35.580 18.233 22.669 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 36.125 16.850 23.489 1.00 0.00 H new ATOM 353 N LYS A 20 38.920 13.183 17.587 1.00 0.00 N ATOM 354 CA LYS A 20 40.151 12.434 17.778 1.00 0.00 C ATOM 355 C LYS A 20 41.078 12.673 16.584 1.00 0.00 C ATOM 356 O LYS A 20 42.294 12.769 16.749 1.00 0.00 O ATOM 357 CB LYS A 20 39.845 10.956 18.032 1.00 0.00 C ATOM 358 CG LYS A 20 39.331 10.740 19.456 1.00 0.00 C ATOM 359 CD LYS A 20 38.786 9.322 19.633 1.00 0.00 C ATOM 360 CE LYS A 20 38.491 9.027 21.105 1.00 0.00 C ATOM 361 NZ LYS A 20 37.841 7.705 21.250 1.00 0.00 N ATOM 0 H LYS A 20 38.086 12.609 17.462 1.00 0.00 H new ATOM 0 HA LYS A 20 40.676 12.784 18.666 1.00 0.00 H new ATOM 0 HB2 LYS A 20 39.101 10.607 17.316 1.00 0.00 H new ATOM 0 HB3 LYS A 20 40.745 10.362 17.872 1.00 0.00 H new ATOM 0 HG2 LYS A 20 40.138 10.915 20.168 1.00 0.00 H new ATOM 0 HG3 LYS A 20 38.548 11.465 19.677 1.00 0.00 H new ATOM 0 HD2 LYS A 20 37.876 9.202 19.045 1.00 0.00 H new ATOM 0 HD3 LYS A 20 39.509 8.601 19.252 1.00 0.00 H new ATOM 0 HE2 LYS A 20 39.418 9.048 21.679 1.00 0.00 H new ATOM 0 HE3 LYS A 20 37.845 9.803 21.515 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 37.877 7.408 22.246 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 36.849 7.770 20.944 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 38.339 7.007 20.662 1.00 0.00 H new ATOM 375 N LYS A 21 40.469 12.764 15.411 1.00 0.00 N ATOM 376 CA LYS A 21 41.232 12.870 14.179 1.00 0.00 C ATOM 377 C LYS A 21 41.735 14.306 14.017 1.00 0.00 C ATOM 378 O LYS A 21 42.861 14.527 13.575 1.00 0.00 O ATOM 379 CB LYS A 21 40.405 12.371 12.993 1.00 0.00 C ATOM 380 CG LYS A 21 40.228 10.851 13.048 1.00 0.00 C ATOM 381 CD LYS A 21 41.410 10.137 12.390 1.00 0.00 C ATOM 382 CE LYS A 21 41.250 8.619 12.476 1.00 0.00 C ATOM 383 NZ LYS A 21 42.414 7.940 11.865 1.00 0.00 N ATOM 0 H LYS A 21 39.456 12.767 15.288 1.00 0.00 H new ATOM 0 HA LYS A 21 42.111 12.227 14.219 1.00 0.00 H new ATOM 0 HB2 LYS A 21 39.428 12.855 12.997 1.00 0.00 H new ATOM 0 HB3 LYS A 21 40.895 12.650 12.060 1.00 0.00 H new ATOM 0 HG2 LYS A 21 40.136 10.529 14.085 1.00 0.00 H new ATOM 0 HG3 LYS A 21 39.303 10.571 12.544 1.00 0.00 H new ATOM 0 HD2 LYS A 21 41.487 10.440 11.346 1.00 0.00 H new ATOM 0 HD3 LYS A 21 42.338 10.437 12.878 1.00 0.00 H new ATOM 0 HE2 LYS A 21 41.151 8.316 13.518 1.00 0.00 H new ATOM 0 HE3 LYS A 21 40.335 8.314 11.967 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 42.289 6.910 11.932 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 42.491 8.215 10.865 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 43.281 8.217 12.368 1.00 0.00 H new