USER MOD reduce.3.24.130724 H: found=0, std=0, add=139, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 138 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 17 HIS : no HE2:sc= -1.87 K(o=-3,f=-7.6!) USER MOD Set 1.2: A 21 HIS : no HE2:sc= -2.42 X(o=-3,f=-3.3) USER MOD Set 1.3: A 22 SER OG : rot 68:sc= 1.25 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 160:sc= -1.85 USER MOD ----------------------------------------------------------------- ATOM 145 N GLY A 8 -0.780 -0.680 -9.987 1.00 0.22 N ATOM 146 CA GLY A 8 -2.178 -1.027 -9.812 1.00 12.30 C ATOM 147 C GLY A 8 -3.094 -0.211 -10.703 1.00 2.33 C ATOM 148 O GLY A 8 -4.231 -0.603 -10.962 1.00 73.42 O ATOM 0 HA2 GLY A 8 -2.316 -2.087 -10.028 1.00 12.30 H new ATOM 0 HA3 GLY A 8 -2.459 -0.874 -8.770 1.00 12.30 H new ATOM 152 N VAL A 9 -2.598 0.930 -11.172 1.00 11.14 N ATOM 153 CA VAL A 9 -3.380 1.804 -12.038 1.00 44.40 C ATOM 154 C VAL A 9 -3.147 1.472 -13.508 1.00 13.13 C ATOM 155 O VAL A 9 -3.889 1.921 -14.383 1.00 3.24 O ATOM 156 CB VAL A 9 -3.035 3.286 -11.798 1.00 14.44 C ATOM 157 CG1 VAL A 9 -3.917 4.185 -12.651 1.00 74.11 C ATOM 158 CG2 VAL A 9 -3.176 3.633 -10.323 1.00 23.10 C ATOM 0 H VAL A 9 -1.659 1.270 -10.967 1.00 11.14 H new ATOM 0 HA VAL A 9 -4.429 1.638 -11.792 1.00 44.40 H new ATOM 0 HB VAL A 9 -1.998 3.451 -12.090 1.00 14.44 H new ATOM 0 HG11 VAL A 9 -3.659 5.228 -12.468 1.00 74.11 H new ATOM 0 HG12 VAL A 9 -3.762 3.953 -13.705 1.00 74.11 H new ATOM 0 HG13 VAL A 9 -4.963 4.020 -12.393 1.00 74.11 H new ATOM 0 HG21 VAL A 9 -2.929 4.684 -10.171 1.00 23.10 H new ATOM 0 HG22 VAL A 9 -4.202 3.452 -10.003 1.00 23.10 H new ATOM 0 HG23 VAL A 9 -2.498 3.012 -9.737 1.00 23.10 H new ATOM 168 N THR A 10 -2.112 0.681 -13.774 1.00 13.14 N ATOM 169 CA THR A 10 -1.781 0.288 -15.137 1.00 51.44 C ATOM 170 C THR A 10 -2.975 -0.359 -15.828 1.00 75.45 C ATOM 171 O THR A 10 -3.023 -0.448 -17.056 1.00 34.04 O ATOM 172 CB THR A 10 -0.592 -0.691 -15.167 1.00 52.51 C ATOM 173 OG1 THR A 10 0.033 -0.663 -16.455 1.00 4.41 O ATOM 174 CG2 THR A 10 -1.049 -2.107 -14.850 1.00 51.52 C ATOM 0 H THR A 10 -1.489 0.300 -13.062 1.00 13.14 H new ATOM 0 HA THR A 10 -1.506 1.198 -15.670 1.00 51.44 H new ATOM 0 HB THR A 10 0.126 -0.380 -14.408 1.00 52.51 H new ATOM 0 HG1 THR A 10 0.789 -1.287 -16.466 1.00 4.41 H new ATOM 0 HG21 THR A 10 -0.192 -2.780 -14.877 1.00 51.52 H new ATOM 0 HG22 THR A 10 -1.498 -2.131 -13.857 1.00 51.52 H new ATOM 0 HG23 THR A 10 -1.785 -2.426 -15.588 1.00 51.52 H new ATOM 182 N LYS A 11 -3.940 -0.811 -15.034 1.00 24.05 N ATOM 183 CA LYS A 11 -5.136 -1.450 -15.568 1.00 54.42 C ATOM 184 C LYS A 11 -5.838 -0.538 -16.570 1.00 31.01 C ATOM 185 O LYS A 11 -6.297 -0.990 -17.619 1.00 34.11 O ATOM 186 CB LYS A 11 -6.097 -1.812 -14.433 1.00 25.01 C ATOM 187 CG LYS A 11 -7.464 -1.163 -14.562 1.00 61.42 C ATOM 188 CD LYS A 11 -8.394 -1.594 -13.441 1.00 22.45 C ATOM 189 CE LYS A 11 -9.662 -0.756 -13.415 1.00 54.30 C ATOM 190 NZ LYS A 11 -10.576 -1.166 -12.313 1.00 54.31 N ATOM 0 H LYS A 11 -3.916 -0.746 -14.016 1.00 24.05 H new ATOM 0 HA LYS A 11 -4.831 -2.361 -16.082 1.00 54.42 H new ATOM 0 HB2 LYS A 11 -6.220 -2.895 -14.404 1.00 25.01 H new ATOM 0 HB3 LYS A 11 -5.652 -1.516 -13.483 1.00 25.01 H new ATOM 0 HG2 LYS A 11 -7.355 -0.078 -14.549 1.00 61.42 H new ATOM 0 HG3 LYS A 11 -7.904 -1.428 -15.523 1.00 61.42 H new ATOM 0 HD2 LYS A 11 -8.654 -2.645 -13.567 1.00 22.45 H new ATOM 0 HD3 LYS A 11 -7.878 -1.505 -12.485 1.00 22.45 H new ATOM 0 HE2 LYS A 11 -9.400 0.295 -13.297 1.00 54.30 H new ATOM 0 HE3 LYS A 11 -10.179 -0.850 -14.370 1.00 54.30 H new ATOM 0 HZ1 LYS A 11 -11.429 -0.571 -12.330 1.00 54.31 H new ATOM 0 HZ2 LYS A 11 -10.847 -2.162 -12.439 1.00 54.31 H new ATOM 0 HZ3 LYS A 11 -10.092 -1.052 -11.400 1.00 54.31 H new ATOM 204 N ARG A 12 -5.916 0.747 -16.240 1.00 41.13 N ATOM 205 CA ARG A 12 -6.561 1.722 -17.112 1.00 32.44 C ATOM 206 C ARG A 12 -5.610 2.180 -18.213 1.00 60.01 C ATOM 207 O ARG A 12 -6.042 2.674 -19.254 1.00 51.05 O ATOM 208 CB ARG A 12 -7.037 2.928 -16.299 1.00 61.44 C ATOM 209 CG ARG A 12 -6.024 4.059 -16.239 1.00 42.11 C ATOM 210 CD ARG A 12 -6.089 4.795 -14.910 1.00 53.20 C ATOM 211 NE ARG A 12 -7.087 5.862 -14.924 1.00 22.13 N ATOM 212 CZ ARG A 12 -7.090 6.876 -14.065 1.00 74.25 C ATOM 213 NH1 ARG A 12 -6.154 6.961 -13.131 1.00 30.44 N ATOM 214 NH2 ARG A 12 -8.032 7.808 -14.142 1.00 23.12 N ATOM 0 H ARG A 12 -5.541 1.137 -15.376 1.00 41.13 H new ATOM 0 HA ARG A 12 -7.423 1.243 -17.577 1.00 32.44 H new ATOM 0 HB2 ARG A 12 -7.964 3.304 -16.732 1.00 61.44 H new ATOM 0 HB3 ARG A 12 -7.267 2.604 -15.284 1.00 61.44 H new ATOM 0 HG2 ARG A 12 -5.021 3.659 -16.386 1.00 42.11 H new ATOM 0 HG3 ARG A 12 -6.210 4.759 -17.053 1.00 42.11 H new ATOM 0 HD2 ARG A 12 -6.325 4.088 -14.115 1.00 53.20 H new ATOM 0 HD3 ARG A 12 -5.110 5.217 -14.681 1.00 53.20 H new ATOM 0 HE ARG A 12 -7.821 5.827 -15.631 1.00 22.13 H new ATOM 0 HH11 ARG A 12 -5.428 6.247 -13.070 1.00 30.44 H new ATOM 0 HH12 ARG A 12 -6.159 7.741 -12.473 1.00 30.44 H new ATOM 0 HH21 ARG A 12 -8.753 7.746 -14.860 1.00 23.12 H new ATOM 0 HH22 ARG A 12 -8.034 8.586 -13.483 1.00 23.12 H new ATOM 228 N SER A 13 -4.313 2.013 -17.975 1.00 41.02 N ATOM 229 CA SER A 13 -3.300 2.413 -18.945 1.00 11.51 C ATOM 230 C SER A 13 -3.067 1.311 -19.973 1.00 65.11 C ATOM 231 O SER A 13 -2.524 1.556 -21.051 1.00 43.03 O ATOM 232 CB SER A 13 -1.988 2.750 -18.234 1.00 21.21 C ATOM 233 OG SER A 13 -0.892 2.692 -19.131 1.00 75.01 O ATOM 0 H SER A 13 -3.939 1.604 -17.119 1.00 41.02 H new ATOM 0 HA SER A 13 -3.661 3.300 -19.466 1.00 11.51 H new ATOM 0 HB2 SER A 13 -2.053 3.747 -17.798 1.00 21.21 H new ATOM 0 HB3 SER A 13 -1.827 2.052 -17.412 1.00 21.21 H new ATOM 0 HG SER A 13 -0.066 2.913 -18.653 1.00 75.01 H new ATOM 239 N LEU A 14 -3.480 0.095 -19.632 1.00 11.50 N ATOM 240 CA LEU A 14 -3.317 -1.047 -20.524 1.00 42.15 C ATOM 241 C LEU A 14 -4.618 -1.355 -21.259 1.00 1.34 C ATOM 242 O LEU A 14 -4.604 -1.817 -22.399 1.00 73.13 O ATOM 243 CB LEU A 14 -2.861 -2.275 -19.735 1.00 5.02 C ATOM 244 CG LEU A 14 -3.828 -2.782 -18.665 1.00 21.41 C ATOM 245 CD1 LEU A 14 -4.822 -3.764 -19.266 1.00 51.43 C ATOM 246 CD2 LEU A 14 -3.064 -3.429 -17.519 1.00 21.52 C ATOM 0 H LEU A 14 -3.930 -0.125 -18.744 1.00 11.50 H new ATOM 0 HA LEU A 14 -2.556 -0.794 -21.262 1.00 42.15 H new ATOM 0 HB2 LEU A 14 -2.673 -3.085 -20.439 1.00 5.02 H new ATOM 0 HB3 LEU A 14 -1.910 -2.042 -19.256 1.00 5.02 H new ATOM 0 HG LEU A 14 -4.382 -1.930 -18.271 1.00 21.41 H new ATOM 0 HD11 LEU A 14 -5.502 -4.114 -18.490 1.00 51.43 H new ATOM 0 HD12 LEU A 14 -5.392 -3.269 -20.052 1.00 51.43 H new ATOM 0 HD13 LEU A 14 -4.285 -4.613 -19.688 1.00 51.43 H new ATOM 0 HD21 LEU A 14 -3.768 -3.784 -16.767 1.00 21.52 H new ATOM 0 HD22 LEU A 14 -2.483 -4.270 -17.898 1.00 21.52 H new ATOM 0 HD23 LEU A 14 -2.392 -2.697 -17.070 1.00 21.52 H new ATOM 258 N SER A 15 -5.741 -1.093 -20.597 1.00 62.21 N ATOM 259 CA SER A 15 -7.051 -1.344 -21.186 1.00 40.31 C ATOM 260 C SER A 15 -6.998 -1.212 -22.705 1.00 41.01 C ATOM 261 O SER A 15 -7.305 -2.146 -23.446 1.00 24.30 O ATOM 262 CB SER A 15 -8.085 -0.372 -20.614 1.00 41.23 C ATOM 263 OG SER A 15 -7.474 0.576 -19.756 1.00 40.12 O ATOM 0 H SER A 15 -5.770 -0.707 -19.653 1.00 62.21 H new ATOM 0 HA SER A 15 -7.345 -2.364 -20.937 1.00 40.31 H new ATOM 0 HB2 SER A 15 -8.593 0.144 -21.429 1.00 41.23 H new ATOM 0 HB3 SER A 15 -8.846 -0.927 -20.065 1.00 41.23 H new ATOM 0 HG SER A 15 -8.060 1.356 -19.660 1.00 40.12 H new ATOM 269 N PRO A 16 -6.599 -0.023 -23.181 1.00 72.25 N ATOM 270 CA PRO A 16 -6.496 0.260 -24.616 1.00 5.40 C ATOM 271 C PRO A 16 -5.349 -0.499 -25.276 1.00 12.44 C ATOM 272 O PRO A 16 -4.458 0.102 -25.876 1.00 43.41 O ATOM 273 CB PRO A 16 -6.235 1.768 -24.662 1.00 1.15 C ATOM 274 CG PRO A 16 -5.604 2.083 -23.349 1.00 52.32 C ATOM 275 CD PRO A 16 -6.218 1.135 -22.356 1.00 52.44 C ATOM 0 HA PRO A 16 -7.390 -0.049 -25.157 1.00 5.40 H new ATOM 0 HB2 PRO A 16 -5.577 2.031 -25.491 1.00 1.15 H new ATOM 0 HB3 PRO A 16 -7.161 2.326 -24.800 1.00 1.15 H new ATOM 0 HG2 PRO A 16 -4.523 1.954 -23.395 1.00 52.32 H new ATOM 0 HG3 PRO A 16 -5.789 3.119 -23.066 1.00 52.32 H new ATOM 0 HD2 PRO A 16 -5.510 0.857 -21.575 1.00 52.44 H new ATOM 0 HD3 PRO A 16 -7.082 1.577 -21.860 1.00 52.44 H new ATOM 283 N HIS A 17 -5.378 -1.823 -25.161 1.00 14.44 N ATOM 284 CA HIS A 17 -4.341 -2.664 -25.747 1.00 54.03 C ATOM 285 C HIS A 17 -4.944 -3.934 -26.341 1.00 44.34 C ATOM 286 O HIS A 17 -6.162 -4.053 -26.469 1.00 72.31 O ATOM 287 CB HIS A 17 -3.293 -3.027 -24.695 1.00 14.32 C ATOM 288 CG HIS A 17 -3.742 -4.095 -23.746 1.00 33.01 C ATOM 289 ND1 HIS A 17 -2.868 -4.940 -23.096 1.00 21.21 N ATOM 290 CD2 HIS A 17 -4.982 -4.452 -23.337 1.00 73.12 C ATOM 291 CE1 HIS A 17 -3.551 -5.772 -22.330 1.00 23.13 C ATOM 292 NE2 HIS A 17 -4.836 -5.497 -22.458 1.00 11.53 N ATOM 0 H HIS A 17 -6.108 -2.336 -24.667 1.00 14.44 H new ATOM 0 HA HIS A 17 -3.861 -2.101 -26.547 1.00 54.03 H new ATOM 0 HB2 HIS A 17 -2.385 -3.358 -25.198 1.00 14.32 H new ATOM 0 HB3 HIS A 17 -3.035 -2.133 -24.127 1.00 14.32 H new ATOM 0 HD1 HIS A 17 -1.853 -4.925 -23.192 1.00 21.21 H new ATOM 0 HD2 HIS A 17 -5.913 -3.999 -23.645 1.00 73.12 H new ATOM 0 HE1 HIS A 17 -3.130 -6.546 -21.705 1.00 23.13 H new ATOM 300 N ARG A 18 -4.082 -4.878 -26.703 1.00 62.35 N ATOM 301 CA ARG A 18 -4.529 -6.138 -27.286 1.00 2.21 C ATOM 302 C ARG A 18 -5.654 -6.751 -26.458 1.00 13.34 C ATOM 303 O ARG A 18 -5.437 -7.289 -25.372 1.00 10.33 O ATOM 304 CB ARG A 18 -3.361 -7.121 -27.386 1.00 31.02 C ATOM 305 CG ARG A 18 -2.576 -7.004 -28.682 1.00 22.31 C ATOM 306 CD ARG A 18 -1.686 -8.217 -28.905 1.00 4.20 C ATOM 307 NE ARG A 18 -0.752 -8.015 -30.010 1.00 11.32 N ATOM 308 CZ ARG A 18 0.333 -7.253 -29.925 1.00 53.32 C ATOM 309 NH1 ARG A 18 0.619 -6.625 -28.793 1.00 42.32 N ATOM 310 NH2 ARG A 18 1.134 -7.118 -30.974 1.00 71.24 N ATOM 0 H ARG A 18 -3.070 -4.795 -26.603 1.00 62.35 H new ATOM 0 HA ARG A 18 -4.908 -5.932 -28.287 1.00 2.21 H new ATOM 0 HB2 ARG A 18 -2.686 -6.957 -26.546 1.00 31.02 H new ATOM 0 HB3 ARG A 18 -3.744 -8.137 -27.293 1.00 31.02 H new ATOM 0 HG2 ARG A 18 -3.267 -6.899 -29.519 1.00 22.31 H new ATOM 0 HG3 ARG A 18 -1.965 -6.102 -28.658 1.00 22.31 H new ATOM 0 HD2 ARG A 18 -1.128 -8.430 -27.993 1.00 4.20 H new ATOM 0 HD3 ARG A 18 -2.307 -9.089 -29.110 1.00 4.20 H new ATOM 0 HE ARG A 18 -0.943 -8.485 -30.895 1.00 11.32 H new ATOM 0 HH11 ARG A 18 0.005 -6.726 -27.985 1.00 42.32 H new ATOM 0 HH12 ARG A 18 1.453 -6.041 -28.731 1.00 42.32 H new ATOM 0 HH21 ARG A 18 0.917 -7.599 -31.847 1.00 71.24 H new ATOM 0 HH22 ARG A 18 1.967 -6.533 -30.908 1.00 71.24 H new ATOM 324 N PRO A 19 -6.887 -6.668 -26.980 1.00 42.14 N ATOM 325 CA PRO A 19 -8.071 -7.209 -26.306 1.00 43.30 C ATOM 326 C PRO A 19 -8.078 -8.733 -26.281 1.00 24.32 C ATOM 327 O PRO A 19 -8.989 -9.350 -25.729 1.00 72.24 O ATOM 328 CB PRO A 19 -9.232 -6.683 -27.153 1.00 14.44 C ATOM 329 CG PRO A 19 -8.645 -6.457 -28.503 1.00 73.11 C ATOM 330 CD PRO A 19 -7.219 -6.040 -28.270 1.00 73.44 C ATOM 0 HA PRO A 19 -8.118 -6.908 -25.260 1.00 43.30 H new ATOM 0 HB2 PRO A 19 -10.050 -7.402 -27.193 1.00 14.44 H new ATOM 0 HB3 PRO A 19 -9.638 -5.760 -26.738 1.00 14.44 H new ATOM 0 HG2 PRO A 19 -8.693 -7.364 -29.106 1.00 73.11 H new ATOM 0 HG3 PRO A 19 -9.194 -5.686 -29.043 1.00 73.11 H new ATOM 0 HD2 PRO A 19 -6.563 -6.389 -29.067 1.00 73.44 H new ATOM 0 HD3 PRO A 19 -7.119 -4.955 -28.227 1.00 73.44 H new ATOM 338 N ARG A 20 -7.056 -9.335 -26.881 1.00 24.15 N ATOM 339 CA ARG A 20 -6.945 -10.788 -26.927 1.00 70.11 C ATOM 340 C ARG A 20 -6.831 -11.370 -25.521 1.00 40.11 C ATOM 341 O ARG A 20 -7.723 -12.081 -25.058 1.00 30.41 O ATOM 342 CB ARG A 20 -5.732 -11.202 -27.762 1.00 2.02 C ATOM 343 CG ARG A 20 -5.055 -12.469 -27.266 1.00 71.50 C ATOM 344 CD ARG A 20 -4.293 -13.167 -28.382 1.00 20.12 C ATOM 345 NE ARG A 20 -4.661 -14.576 -28.499 1.00 13.53 N ATOM 346 CZ ARG A 20 -5.781 -14.997 -29.075 1.00 53.24 C ATOM 347 NH1 ARG A 20 -6.638 -14.123 -29.585 1.00 43.44 N ATOM 348 NH2 ARG A 20 -6.046 -16.295 -29.143 1.00 72.22 N ATOM 0 H ARG A 20 -6.293 -8.839 -27.342 1.00 24.15 H new ATOM 0 HA ARG A 20 -7.849 -11.181 -27.392 1.00 70.11 H new ATOM 0 HB2 ARG A 20 -6.046 -11.349 -28.795 1.00 2.02 H new ATOM 0 HB3 ARG A 20 -5.007 -10.389 -27.762 1.00 2.02 H new ATOM 0 HG2 ARG A 20 -4.370 -12.223 -26.455 1.00 71.50 H new ATOM 0 HG3 ARG A 20 -5.804 -13.147 -26.856 1.00 71.50 H new ATOM 0 HD2 ARG A 20 -4.491 -12.661 -29.327 1.00 20.12 H new ATOM 0 HD3 ARG A 20 -3.222 -13.086 -28.195 1.00 20.12 H new ATOM 0 HE ARG A 20 -4.023 -15.274 -28.117 1.00 13.53 H new ATOM 0 HH11 ARG A 20 -6.438 -13.124 -29.536 1.00 43.44 H new ATOM 0 HH12 ARG A 20 -7.497 -14.450 -30.027 1.00 43.44 H new ATOM 0 HH21 ARG A 20 -5.389 -16.971 -28.753 1.00 72.22 H new ATOM 0 HH22 ARG A 20 -6.907 -16.617 -29.586 1.00 72.22 H new ATOM 362 N HIS A 21 -5.727 -11.063 -24.847 1.00 32.11 N ATOM 363 CA HIS A 21 -5.496 -11.555 -23.493 1.00 72.55 C ATOM 364 C HIS A 21 -6.106 -10.612 -22.461 1.00 31.42 C ATOM 365 O HIS A 21 -6.231 -10.959 -21.286 1.00 74.55 O ATOM 366 CB HIS A 21 -3.998 -11.714 -23.234 1.00 43.15 C ATOM 367 CG HIS A 21 -3.243 -10.420 -23.272 1.00 34.51 C ATOM 368 ND1 HIS A 21 -2.009 -10.252 -22.682 1.00 24.12 N ATOM 369 CD2 HIS A 21 -3.555 -9.230 -23.835 1.00 51.21 C ATOM 370 CE1 HIS A 21 -1.594 -9.013 -22.879 1.00 32.31 C ATOM 371 NE2 HIS A 21 -2.514 -8.372 -23.577 1.00 33.14 N ATOM 0 H HIS A 21 -4.979 -10.476 -25.216 1.00 32.11 H new ATOM 0 HA HIS A 21 -5.978 -12.528 -23.399 1.00 72.55 H new ATOM 0 HB2 HIS A 21 -3.854 -12.181 -22.260 1.00 43.15 H new ATOM 0 HB3 HIS A 21 -3.579 -12.392 -23.978 1.00 43.15 H new ATOM 0 HD1 HIS A 21 -1.496 -10.972 -22.173 1.00 24.12 H new ATOM 0 HD2 HIS A 21 -4.455 -8.998 -24.385 1.00 51.21 H new ATOM 0 HE1 HIS A 21 -0.661 -8.596 -22.529 1.00 32.31 H new ATOM 379 N SER A 22 -6.483 -9.418 -22.907 1.00 22.24 N ATOM 380 CA SER A 22 -7.075 -8.423 -22.020 1.00 72.32 C ATOM 381 C SER A 22 -8.215 -9.030 -21.207 1.00 24.10 C ATOM 382 O SER A 22 -8.547 -8.544 -20.126 1.00 32.53 O ATOM 383 CB SER A 22 -7.589 -7.231 -22.829 1.00 14.33 C ATOM 384 OG SER A 22 -7.522 -6.034 -22.072 1.00 33.50 O ATOM 0 H SER A 22 -6.389 -9.116 -23.877 1.00 22.24 H new ATOM 0 HA SER A 22 -6.303 -8.080 -21.331 1.00 72.32 H new ATOM 0 HB2 SER A 22 -6.999 -7.123 -23.739 1.00 14.33 H new ATOM 0 HB3 SER A 22 -8.619 -7.413 -23.137 1.00 14.33 H new ATOM 0 HG SER A 22 -6.584 -5.796 -21.918 1.00 33.50 H new ATOM 390 N ARG A 23 -8.809 -10.095 -21.736 1.00 2.23 N ATOM 391 CA ARG A 23 -9.912 -10.768 -21.061 1.00 22.14 C ATOM 392 C ARG A 23 -9.417 -11.520 -19.828 1.00 53.51 C ATOM 393 O ARG A 23 -10.159 -11.706 -18.862 1.00 61.25 O ATOM 394 CB ARG A 23 -10.607 -11.738 -22.017 1.00 55.05 C ATOM 395 CG ARG A 23 -11.517 -11.053 -23.024 1.00 41.14 C ATOM 396 CD ARG A 23 -11.995 -12.023 -24.094 1.00 2.05 C ATOM 397 NE ARG A 23 -10.882 -12.657 -24.794 1.00 65.32 N ATOM 398 CZ ARG A 23 -11.025 -13.685 -25.624 1.00 10.03 C ATOM 399 NH1 ARG A 23 -12.228 -14.191 -25.855 1.00 74.22 N ATOM 400 NH2 ARG A 23 -9.963 -14.208 -26.224 1.00 15.11 N ATOM 0 H ARG A 23 -8.545 -10.510 -22.630 1.00 2.23 H new ATOM 0 HA ARG A 23 -10.626 -10.009 -20.741 1.00 22.14 H new ATOM 0 HB2 ARG A 23 -9.851 -12.310 -22.554 1.00 55.05 H new ATOM 0 HB3 ARG A 23 -11.193 -12.450 -21.436 1.00 55.05 H new ATOM 0 HG2 ARG A 23 -12.377 -10.627 -22.508 1.00 41.14 H new ATOM 0 HG3 ARG A 23 -10.985 -10.226 -23.493 1.00 41.14 H new ATOM 0 HD2 ARG A 23 -12.619 -12.790 -23.635 1.00 2.05 H new ATOM 0 HD3 ARG A 23 -12.619 -11.492 -24.812 1.00 2.05 H new ATOM 0 HE ARG A 23 -9.943 -12.291 -24.638 1.00 65.32 H new ATOM 0 HH11 ARG A 23 -13.046 -13.791 -25.395 1.00 74.22 H new ATOM 0 HH12 ARG A 23 -12.336 -14.980 -26.492 1.00 74.22 H new ATOM 0 HH21 ARG A 23 -9.036 -13.821 -26.048 1.00 15.11 H new ATOM 0 HH22 ARG A 23 -10.074 -14.997 -26.861 1.00 15.11 H new