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= -1.62 K(o=-2.6,f=-5.8!) USER MOD Set 1.2: A 21 HIS : no HE2:sc= -2.3 K(o=-2.6,f=-3.3) USER MOD Set 1.3: A 22 SER OG : rot 58:sc= 1.29 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=-0.00353 USER MOD Single : A 15 SER OG : rot 180:sc= -0.775 USER MOD ----------------------------------------------------------------- ATOM 145 N GLY A 8 -0.336 -1.103 -10.047 1.00 31.10 N ATOM 146 CA GLY A 8 -1.718 -1.490 -9.832 1.00 72.12 C ATOM 147 C GLY A 8 -2.689 -0.633 -10.620 1.00 33.13 C ATOM 148 O GLY A 8 -3.829 -1.033 -10.858 1.00 41.14 O ATOM 0 HA2 GLY A 8 -1.848 -2.535 -10.115 1.00 72.12 H new ATOM 0 HA3 GLY A 8 -1.952 -1.416 -8.770 1.00 72.12 H new ATOM 152 N VAL A 9 -2.239 0.551 -11.023 1.00 63.54 N ATOM 153 CA VAL A 9 -3.076 1.467 -11.788 1.00 71.01 C ATOM 154 C VAL A 9 -2.906 1.246 -13.287 1.00 2.31 C ATOM 155 O VAL A 9 -3.694 1.743 -14.093 1.00 24.31 O ATOM 156 CB VAL A 9 -2.750 2.935 -11.456 1.00 45.21 C ATOM 157 CG1 VAL A 9 -3.688 3.873 -12.201 1.00 31.45 C ATOM 158 CG2 VAL A 9 -2.826 3.171 -9.955 1.00 55.54 C ATOM 0 H VAL A 9 -1.299 0.898 -10.832 1.00 63.54 H new ATOM 0 HA VAL A 9 -4.109 1.260 -11.509 1.00 71.01 H new ATOM 0 HB VAL A 9 -1.732 3.146 -11.782 1.00 45.21 H new ATOM 0 HG11 VAL A 9 -3.442 4.906 -11.954 1.00 31.45 H new ATOM 0 HG12 VAL A 9 -3.577 3.721 -13.275 1.00 31.45 H new ATOM 0 HG13 VAL A 9 -4.718 3.665 -11.909 1.00 31.45 H new ATOM 0 HG21 VAL A 9 -2.593 4.213 -9.738 1.00 55.54 H new ATOM 0 HG22 VAL A 9 -3.831 2.943 -9.601 1.00 55.54 H new ATOM 0 HG23 VAL A 9 -2.108 2.526 -9.448 1.00 55.54 H new ATOM 168 N THR A 10 -1.871 0.497 -13.656 1.00 33.04 N ATOM 169 CA THR A 10 -1.596 0.210 -15.058 1.00 14.32 C ATOM 170 C THR A 10 -2.796 -0.446 -15.730 1.00 75.52 C ATOM 171 O THR A 10 -2.886 -0.491 -16.957 1.00 75.13 O ATOM 172 CB THR A 10 -0.369 -0.707 -15.213 1.00 72.54 C ATOM 173 OG1 THR A 10 0.208 -0.538 -16.513 1.00 75.21 O ATOM 174 CG2 THR A 10 -0.754 -2.165 -15.010 1.00 32.02 C ATOM 0 H THR A 10 -1.209 0.078 -13.002 1.00 33.04 H new ATOM 0 HA THR A 10 -1.390 1.165 -15.542 1.00 14.32 H new ATOM 0 HB THR A 10 0.362 -0.431 -14.453 1.00 72.54 H new ATOM 0 HG1 THR A 10 0.989 -1.124 -16.603 1.00 75.21 H new ATOM 0 HG21 THR A 10 0.129 -2.794 -15.124 1.00 32.02 H new ATOM 0 HG22 THR A 10 -1.166 -2.297 -14.010 1.00 32.02 H new ATOM 0 HG23 THR A 10 -1.501 -2.451 -15.751 1.00 32.02 H new ATOM 182 N LYS A 11 -3.718 -0.955 -14.919 1.00 60.24 N ATOM 183 CA LYS A 11 -4.915 -1.609 -15.435 1.00 51.53 C ATOM 184 C LYS A 11 -5.614 -0.728 -16.466 1.00 61.13 C ATOM 185 O LYS A 11 -6.089 -1.215 -17.492 1.00 63.25 O ATOM 186 CB LYS A 11 -5.877 -1.933 -14.290 1.00 72.44 C ATOM 187 CG LYS A 11 -7.225 -1.244 -14.414 1.00 40.04 C ATOM 188 CD LYS A 11 -8.152 -1.622 -13.271 1.00 41.12 C ATOM 189 CE LYS A 11 -9.144 -2.696 -13.690 1.00 12.11 C ATOM 190 NZ LYS A 11 -10.167 -2.947 -12.637 1.00 61.00 N ATOM 0 H LYS A 11 -3.659 -0.927 -13.901 1.00 60.24 H new ATOM 0 HA LYS A 11 -4.612 -2.537 -15.921 1.00 51.53 H new ATOM 0 HB2 LYS A 11 -6.032 -3.011 -14.251 1.00 72.44 H new ATOM 0 HB3 LYS A 11 -5.416 -1.643 -13.346 1.00 72.44 H new ATOM 0 HG2 LYS A 11 -7.083 -0.163 -14.426 1.00 40.04 H new ATOM 0 HG3 LYS A 11 -7.687 -1.515 -15.363 1.00 40.04 H new ATOM 0 HD2 LYS A 11 -7.563 -1.979 -12.426 1.00 41.12 H new ATOM 0 HD3 LYS A 11 -8.693 -0.738 -12.932 1.00 41.12 H new ATOM 0 HE2 LYS A 11 -9.639 -2.393 -14.613 1.00 12.11 H new ATOM 0 HE3 LYS A 11 -8.609 -3.621 -13.904 1.00 12.11 H new ATOM 0 HZ1 LYS A 11 -10.824 -3.685 -12.961 1.00 61.00 H new ATOM 0 HZ2 LYS A 11 -9.697 -3.261 -11.764 1.00 61.00 H new ATOM 0 HZ3 LYS A 11 -10.695 -2.071 -12.450 1.00 61.00 H new ATOM 204 N ARG A 12 -5.672 0.570 -16.187 1.00 70.03 N ATOM 205 CA ARG A 12 -6.313 1.518 -17.091 1.00 64.21 C ATOM 206 C ARG A 12 -5.350 1.955 -18.191 1.00 52.25 C ATOM 207 O ARG A 12 -5.772 2.432 -19.245 1.00 63.22 O ATOM 208 CB ARG A 12 -6.807 2.740 -16.316 1.00 0.34 C ATOM 209 CG ARG A 12 -5.686 3.614 -15.777 1.00 40.33 C ATOM 210 CD ARG A 12 -5.271 4.673 -16.787 1.00 14.11 C ATOM 211 NE ARG A 12 -5.342 6.020 -16.227 1.00 44.24 N ATOM 212 CZ ARG A 12 -6.466 6.721 -16.138 1.00 53.34 C ATOM 213 NH1 ARG A 12 -7.609 6.205 -16.570 1.00 0.35 N ATOM 214 NH2 ARG A 12 -6.450 7.941 -15.617 1.00 4.34 N ATOM 0 H ARG A 12 -5.283 0.989 -15.342 1.00 70.03 H new ATOM 0 HA ARG A 12 -7.166 1.021 -17.554 1.00 64.21 H new ATOM 0 HB2 ARG A 12 -7.443 3.340 -16.967 1.00 0.34 H new ATOM 0 HB3 ARG A 12 -7.427 2.406 -15.484 1.00 0.34 H new ATOM 0 HG2 ARG A 12 -6.010 4.096 -14.855 1.00 40.33 H new ATOM 0 HG3 ARG A 12 -4.827 2.992 -15.526 1.00 40.33 H new ATOM 0 HD2 ARG A 12 -4.254 4.474 -17.124 1.00 14.11 H new ATOM 0 HD3 ARG A 12 -5.916 4.610 -17.664 1.00 14.11 H new ATOM 0 HE ARG A 12 -4.480 6.446 -15.885 1.00 44.24 H new ATOM 0 HH11 ARG A 12 -7.626 5.268 -16.972 1.00 0.35 H new ATOM 0 HH12 ARG A 12 -8.471 6.746 -16.500 1.00 0.35 H new ATOM 0 HH21 ARG A 12 -5.573 8.342 -15.284 1.00 4.34 H new ATOM 0 HH22 ARG A 12 -7.315 8.478 -15.549 1.00 4.34 H new ATOM 228 N SER A 13 -4.056 1.790 -17.939 1.00 2.15 N ATOM 229 CA SER A 13 -3.033 2.172 -18.906 1.00 32.35 C ATOM 230 C SER A 13 -2.820 1.067 -19.936 1.00 33.33 C ATOM 231 O SER A 13 -2.271 1.303 -21.012 1.00 44.05 O ATOM 232 CB SER A 13 -1.716 2.480 -18.192 1.00 23.35 C ATOM 233 OG SER A 13 -0.627 2.459 -19.099 1.00 12.34 O ATOM 0 H SER A 13 -3.690 1.394 -17.073 1.00 2.15 H new ATOM 0 HA SER A 13 -3.375 3.068 -19.425 1.00 32.35 H new ATOM 0 HB2 SER A 13 -1.777 3.458 -17.715 1.00 23.35 H new ATOM 0 HB3 SER A 13 -1.548 1.750 -17.401 1.00 23.35 H new ATOM 0 HG SER A 13 0.203 2.660 -18.618 1.00 12.34 H new ATOM 239 N LEU A 14 -3.259 -0.141 -19.598 1.00 12.31 N ATOM 240 CA LEU A 14 -3.118 -1.284 -20.493 1.00 23.24 C ATOM 241 C LEU A 14 -4.423 -1.563 -21.231 1.00 31.13 C ATOM 242 O LEU A 14 -4.417 -2.048 -22.362 1.00 63.00 O ATOM 243 CB LEU A 14 -2.689 -2.523 -19.705 1.00 33.45 C ATOM 244 CG LEU A 14 -3.667 -3.009 -18.634 1.00 72.21 C ATOM 245 CD1 LEU A 14 -4.645 -4.015 -19.221 1.00 63.52 C ATOM 246 CD2 LEU A 14 -2.914 -3.617 -17.460 1.00 21.20 C ATOM 0 H LEU A 14 -3.715 -0.354 -18.711 1.00 12.31 H new ATOM 0 HA LEU A 14 -2.351 -1.045 -21.229 1.00 23.24 H new ATOM 0 HB2 LEU A 14 -2.520 -3.337 -20.410 1.00 33.45 H new ATOM 0 HB3 LEU A 14 -1.733 -2.312 -19.226 1.00 33.45 H new ATOM 0 HG LEU A 14 -4.234 -2.151 -18.271 1.00 72.21 H new ATOM 0 HD11 LEU A 14 -5.333 -4.350 -18.444 1.00 63.52 H new ATOM 0 HD12 LEU A 14 -5.209 -3.546 -20.028 1.00 63.52 H new ATOM 0 HD13 LEU A 14 -4.095 -4.871 -19.612 1.00 63.52 H new ATOM 0 HD21 LEU A 14 -3.626 -3.957 -16.708 1.00 21.20 H new ATOM 0 HD22 LEU A 14 -2.321 -4.463 -17.807 1.00 21.20 H new ATOM 0 HD23 LEU A 14 -2.255 -2.867 -17.023 1.00 21.20 H new ATOM 258 N SER A 15 -5.541 -1.251 -20.583 1.00 73.32 N ATOM 259 CA SER A 15 -6.855 -1.470 -21.177 1.00 41.34 C ATOM 260 C SER A 15 -6.792 -1.342 -22.696 1.00 70.24 C ATOM 261 O SER A 15 -7.141 -2.262 -23.437 1.00 41.41 O ATOM 262 CB SER A 15 -7.866 -0.471 -20.612 1.00 13.22 C ATOM 263 OG SER A 15 -8.607 0.148 -21.649 1.00 60.25 O ATOM 0 H SER A 15 -5.563 -0.846 -19.647 1.00 73.32 H new ATOM 0 HA SER A 15 -7.176 -2.481 -20.927 1.00 41.34 H new ATOM 0 HB2 SER A 15 -8.546 -0.983 -19.931 1.00 13.22 H new ATOM 0 HB3 SER A 15 -7.344 0.289 -20.030 1.00 13.22 H new ATOM 0 HG SER A 15 -9.247 0.781 -21.261 1.00 60.25 H new ATOM 269 N PRO A 16 -6.336 -0.174 -23.173 1.00 32.11 N ATOM 270 CA PRO A 16 -6.216 0.103 -24.607 1.00 61.23 C ATOM 271 C PRO A 16 -5.105 -0.710 -25.263 1.00 72.35 C ATOM 272 O PRO A 16 -4.205 -0.155 -25.894 1.00 2.12 O ATOM 273 CB PRO A 16 -5.884 1.596 -24.654 1.00 1.33 C ATOM 274 CG PRO A 16 -5.242 1.883 -23.340 1.00 72.31 C ATOM 275 CD PRO A 16 -5.903 0.966 -22.348 1.00 2.01 C ATOM 0 HA PRO A 16 -7.123 -0.163 -25.150 1.00 61.23 H new ATOM 0 HB2 PRO A 16 -5.213 1.826 -25.481 1.00 1.33 H new ATOM 0 HB3 PRO A 16 -6.782 2.197 -24.795 1.00 1.33 H new ATOM 0 HG2 PRO A 16 -4.168 1.703 -23.383 1.00 72.31 H new ATOM 0 HG3 PRO A 16 -5.379 2.927 -23.058 1.00 72.31 H new ATOM 0 HD2 PRO A 16 -5.211 0.655 -21.565 1.00 2.01 H new ATOM 0 HD3 PRO A 16 -6.747 1.449 -21.855 1.00 2.01 H new ATOM 283 N HIS A 17 -5.175 -2.029 -25.112 1.00 21.11 N ATOM 284 CA HIS A 17 -4.175 -2.919 -25.691 1.00 60.13 C ATOM 285 C HIS A 17 -4.835 -4.143 -26.318 1.00 73.33 C ATOM 286 O HIS A 17 -6.052 -4.177 -26.505 1.00 22.14 O ATOM 287 CB HIS A 17 -3.172 -3.357 -24.624 1.00 24.01 C ATOM 288 CG HIS A 17 -3.703 -4.406 -23.697 1.00 32.32 C ATOM 289 ND1 HIS A 17 -2.900 -5.344 -23.082 1.00 15.11 N ATOM 290 CD2 HIS A 17 -4.965 -4.662 -23.279 1.00 52.13 C ATOM 291 CE1 HIS A 17 -3.646 -6.132 -22.328 1.00 1.11 C ATOM 292 NE2 HIS A 17 -4.903 -5.739 -22.430 1.00 2.13 N ATOM 0 H HIS A 17 -5.914 -2.505 -24.594 1.00 21.11 H new ATOM 0 HA HIS A 17 -3.647 -2.372 -26.472 1.00 60.13 H new ATOM 0 HB2 HIS A 17 -2.276 -3.737 -25.114 1.00 24.01 H new ATOM 0 HB3 HIS A 17 -2.872 -2.487 -24.041 1.00 24.01 H new ATOM 0 HD1 HIS A 17 -1.889 -5.418 -23.192 1.00 15.11 H new ATOM 0 HD2 HIS A 17 -5.855 -4.120 -23.561 1.00 52.13 H new ATOM 0 HE1 HIS A 17 -3.289 -6.957 -21.730 1.00 1.11 H new ATOM 300 N ARG A 18 -4.025 -5.146 -26.642 1.00 53.22 N ATOM 301 CA ARG A 18 -4.531 -6.371 -27.250 1.00 41.31 C ATOM 302 C ARG A 18 -5.752 -6.888 -26.496 1.00 30.35 C ATOM 303 O ARG A 18 -5.647 -7.441 -25.400 1.00 73.15 O ATOM 304 CB ARG A 18 -3.440 -7.443 -27.272 1.00 44.41 C ATOM 305 CG ARG A 18 -2.637 -7.468 -28.562 1.00 43.24 C ATOM 306 CD ARG A 18 -1.141 -7.498 -28.287 1.00 53.35 C ATOM 307 NE ARG A 18 -0.531 -6.180 -28.439 1.00 45.21 N ATOM 308 CZ ARG A 18 -0.292 -5.611 -29.616 1.00 32.32 C ATOM 309 NH1 ARG A 18 -0.612 -6.242 -30.737 1.00 41.14 N ATOM 310 NH2 ARG A 18 0.267 -4.409 -29.672 1.00 72.11 N ATOM 0 H ARG A 18 -3.016 -5.134 -26.494 1.00 53.22 H new ATOM 0 HA ARG A 18 -4.828 -6.143 -28.274 1.00 41.31 H new ATOM 0 HB2 ARG A 18 -2.762 -7.277 -26.435 1.00 44.41 H new ATOM 0 HB3 ARG A 18 -3.899 -8.420 -27.121 1.00 44.41 H new ATOM 0 HG2 ARG A 18 -2.918 -8.342 -29.150 1.00 43.24 H new ATOM 0 HG3 ARG A 18 -2.880 -6.590 -29.160 1.00 43.24 H new ATOM 0 HD2 ARG A 18 -0.965 -7.864 -27.276 1.00 53.35 H new ATOM 0 HD3 ARG A 18 -0.661 -8.201 -28.968 1.00 53.35 H new ATOM 0 HE ARG A 18 -0.274 -5.668 -27.595 1.00 45.21 H new ATOM 0 HH11 ARG A 18 -1.042 -7.166 -30.697 1.00 41.14 H new ATOM 0 HH12 ARG A 18 -0.428 -5.804 -31.639 1.00 41.14 H new ATOM 0 HH21 ARG A 18 0.514 -3.921 -28.811 1.00 72.11 H new ATOM 0 HH22 ARG A 18 0.450 -3.973 -30.576 1.00 72.11 H new ATOM 324 N PRO A 19 -6.939 -6.705 -27.093 1.00 62.12 N ATOM 325 CA PRO A 19 -8.203 -7.146 -26.496 1.00 25.24 C ATOM 326 C PRO A 19 -8.336 -8.665 -26.477 1.00 20.10 C ATOM 327 O PRO A 19 -9.325 -9.205 -25.980 1.00 43.30 O ATOM 328 CB PRO A 19 -9.263 -6.527 -27.410 1.00 65.53 C ATOM 329 CG PRO A 19 -8.576 -6.352 -28.721 1.00 33.31 C ATOM 330 CD PRO A 19 -7.138 -6.054 -28.399 1.00 12.23 C ATOM 0 HA PRO A 19 -8.290 -6.840 -25.453 1.00 25.24 H new ATOM 0 HB2 PRO A 19 -10.134 -7.176 -27.503 1.00 65.53 H new ATOM 0 HB3 PRO A 19 -9.616 -5.573 -27.018 1.00 65.53 H new ATOM 0 HG2 PRO A 19 -8.661 -7.252 -29.329 1.00 33.31 H new ATOM 0 HG3 PRO A 19 -9.025 -5.539 -29.291 1.00 33.31 H new ATOM 0 HD2 PRO A 19 -6.465 -6.457 -29.156 1.00 12.23 H new ATOM 0 HD3 PRO A 19 -6.952 -4.981 -28.346 1.00 12.23 H new ATOM 338 N ARG A 20 -7.335 -9.349 -27.021 1.00 22.21 N ATOM 339 CA ARG A 20 -7.341 -10.806 -27.067 1.00 74.41 C ATOM 340 C ARG A 20 -7.400 -11.395 -25.660 1.00 43.44 C ATOM 341 O ARG A 20 -8.403 -11.990 -25.266 1.00 11.20 O ATOM 342 CB ARG A 20 -6.098 -11.320 -27.795 1.00 71.43 C ATOM 343 CG ARG A 20 -5.553 -10.349 -28.830 1.00 33.40 C ATOM 344 CD ARG A 20 -4.653 -11.052 -29.834 1.00 71.30 C ATOM 345 NE ARG A 20 -3.602 -11.827 -29.179 1.00 13.41 N ATOM 346 CZ ARG A 20 -2.802 -12.670 -29.821 1.00 43.22 C ATOM 347 NH1 ARG A 20 -2.931 -12.846 -31.129 1.00 32.11 N ATOM 348 NH2 ARG A 20 -1.869 -13.338 -29.155 1.00 62.43 N ATOM 0 H ARG A 20 -6.509 -8.917 -27.436 1.00 22.21 H new ATOM 0 HA ARG A 20 -8.230 -11.123 -27.612 1.00 74.41 H new ATOM 0 HB2 ARG A 20 -5.319 -11.531 -27.062 1.00 71.43 H new ATOM 0 HB3 ARG A 20 -6.339 -12.263 -28.285 1.00 71.43 H new ATOM 0 HG2 ARG A 20 -6.381 -9.871 -29.354 1.00 33.40 H new ATOM 0 HG3 ARG A 20 -4.994 -9.558 -28.330 1.00 33.40 H new ATOM 0 HD2 ARG A 20 -5.254 -11.712 -30.459 1.00 71.30 H new ATOM 0 HD3 ARG A 20 -4.200 -10.313 -30.494 1.00 71.30 H new ATOM 0 HE ARG A 20 -3.476 -11.714 -28.173 1.00 13.41 H new ATOM 0 HH11 ARG A 20 -3.646 -12.333 -31.645 1.00 32.11 H new ATOM 0 HH12 ARG A 20 -2.315 -13.494 -31.620 1.00 32.11 H new ATOM 0 HH21 ARG A 20 -1.766 -13.204 -28.149 1.00 62.43 H new ATOM 0 HH22 ARG A 20 -1.255 -13.985 -29.649 1.00 62.43 H new ATOM 362 N HIS A 21 -6.317 -11.225 -24.908 1.00 11.50 N ATOM 363 CA HIS A 21 -6.245 -11.739 -23.545 1.00 1.41 C ATOM 364 C HIS A 21 -6.831 -10.737 -22.555 1.00 14.22 C ATOM 365 O HIS A 21 -7.101 -11.074 -21.402 1.00 11.10 O ATOM 366 CB HIS A 21 -4.796 -12.053 -23.172 1.00 21.21 C ATOM 367 CG HIS A 21 -3.905 -10.849 -23.163 1.00 21.34 C ATOM 368 ND1 HIS A 21 -2.713 -10.800 -22.470 1.00 75.22 N ATOM 369 CD2 HIS A 21 -4.036 -9.646 -23.768 1.00 55.10 C ATOM 370 CE1 HIS A 21 -2.152 -9.618 -22.649 1.00 4.04 C ATOM 371 NE2 HIS A 21 -2.934 -8.899 -23.433 1.00 11.22 N ATOM 0 H HIS A 21 -5.478 -10.736 -25.219 1.00 11.50 H new ATOM 0 HA HIS A 21 -6.832 -12.656 -23.497 1.00 1.41 H new ATOM 0 HB2 HIS A 21 -4.776 -12.517 -22.186 1.00 21.21 H new ATOM 0 HB3 HIS A 21 -4.398 -12.784 -23.876 1.00 21.21 H new ATOM 0 HD1 HIS A 21 -2.326 -11.558 -21.908 1.00 75.22 H new ATOM 0 HD2 HIS A 21 -4.855 -9.332 -24.398 1.00 55.10 H new ATOM 0 HE1 HIS A 21 -1.213 -9.294 -22.226 1.00 4.04 H new ATOM 379 N SER A 22 -7.026 -9.504 -23.012 1.00 65.14 N ATOM 380 CA SER A 22 -7.576 -8.452 -22.166 1.00 23.14 C ATOM 381 C SER A 22 -8.820 -8.941 -21.431 1.00 30.32 C ATOM 382 O SER A 22 -9.167 -8.429 -20.366 1.00 72.24 O ATOM 383 CB SER A 22 -7.917 -7.219 -23.004 1.00 44.05 C ATOM 384 OG SER A 22 -7.672 -6.026 -22.280 1.00 51.21 O ATOM 0 H SER A 22 -6.811 -9.209 -23.964 1.00 65.14 H new ATOM 0 HA SER A 22 -6.821 -8.182 -21.428 1.00 23.14 H new ATOM 0 HB2 SER A 22 -7.324 -7.221 -23.918 1.00 44.05 H new ATOM 0 HB3 SER A 22 -8.964 -7.258 -23.304 1.00 44.05 H new ATOM 0 HG SER A 22 -6.734 -6.001 -21.999 1.00 51.21 H new ATOM 390 N ARG A 23 -9.487 -9.936 -22.007 1.00 52.32 N ATOM 391 CA ARG A 23 -10.694 -10.494 -21.409 1.00 23.11 C ATOM 392 C ARG A 23 -10.388 -11.119 -20.051 1.00 10.44 C ATOM 393 O ARG A 23 -11.227 -11.112 -19.149 1.00 54.11 O ATOM 394 CB ARG A 23 -11.311 -11.542 -22.337 1.00 24.32 C ATOM 395 CG ARG A 23 -10.341 -12.639 -22.747 1.00 12.22 C ATOM 396 CD ARG A 23 -10.723 -13.247 -24.087 1.00 60.32 C ATOM 397 NE ARG A 23 -11.843 -14.176 -23.967 1.00 74.33 N ATOM 398 CZ ARG A 23 -12.232 -14.989 -24.943 1.00 63.24 C ATOM 399 NH1 ARG A 23 -11.593 -14.988 -26.105 1.00 51.33 N ATOM 400 NH2 ARG A 23 -13.261 -15.806 -24.758 1.00 63.32 N ATOM 0 H ARG A 23 -9.212 -10.372 -22.887 1.00 52.32 H new ATOM 0 HA ARG A 23 -11.407 -9.682 -21.264 1.00 23.11 H new ATOM 0 HB2 ARG A 23 -12.169 -11.995 -21.840 1.00 24.32 H new ATOM 0 HB3 ARG A 23 -11.686 -11.046 -23.233 1.00 24.32 H new ATOM 0 HG2 ARG A 23 -9.332 -12.231 -22.806 1.00 12.22 H new ATOM 0 HG3 ARG A 23 -10.326 -13.417 -21.984 1.00 12.22 H new ATOM 0 HD2 ARG A 23 -10.985 -12.451 -24.784 1.00 60.32 H new ATOM 0 HD3 ARG A 23 -9.863 -13.768 -24.507 1.00 60.32 H new ATOM 0 HE ARG A 23 -12.355 -14.202 -23.085 1.00 74.33 H new ATOM 0 HH11 ARG A 23 -10.801 -14.362 -26.251 1.00 51.33 H new ATOM 0 HH12 ARG A 23 -11.894 -15.613 -26.853 1.00 51.33 H new ATOM 0 HH21 ARG A 23 -13.755 -15.810 -23.865 1.00 63.32 H new ATOM 0 HH22 ARG A 23 -13.558 -16.430 -25.508 1.00 63.32 H new