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= -1.73 K(o=-2.8,f=-6.2!) USER MOD Set 1.2: A 21 HIS : no HE2:sc= -2.4 X(o=-2.8,f=-3.3) USER MOD Set 1.3: A 22 SER OG : rot 64:sc= 1.3 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 66:sc= 0.13 USER MOD ----------------------------------------------------------------- ATOM 145 N GLY A 8 -0.462 -0.764 -10.081 1.00 74.40 N ATOM 146 CA GLY A 8 -1.825 -1.218 -9.870 1.00 63.24 C ATOM 147 C GLY A 8 -2.824 -0.473 -10.734 1.00 22.55 C ATOM 148 O GLY A 8 -3.937 -0.949 -10.958 1.00 11.40 O ATOM 0 HA2 GLY A 8 -1.887 -2.285 -10.086 1.00 63.24 H new ATOM 0 HA3 GLY A 8 -2.089 -1.089 -8.820 1.00 63.24 H new ATOM 152 N VAL A 9 -2.427 0.699 -11.218 1.00 62.02 N ATOM 153 CA VAL A 9 -3.296 1.512 -12.061 1.00 63.51 C ATOM 154 C VAL A 9 -3.086 1.192 -13.537 1.00 23.53 C ATOM 155 O VAL A 9 -3.886 1.579 -14.388 1.00 54.33 O ATOM 156 CB VAL A 9 -3.052 3.015 -11.833 1.00 51.34 C ATOM 157 CG1 VAL A 9 -4.017 3.845 -12.667 1.00 20.13 C ATOM 158 CG2 VAL A 9 -3.180 3.358 -10.357 1.00 25.33 C ATOM 0 H VAL A 9 -1.509 1.107 -11.041 1.00 62.02 H new ATOM 0 HA VAL A 9 -4.322 1.272 -11.783 1.00 63.51 H new ATOM 0 HB VAL A 9 -2.037 3.253 -12.151 1.00 51.34 H new ATOM 0 HG11 VAL A 9 -3.830 4.905 -12.493 1.00 20.13 H new ATOM 0 HG12 VAL A 9 -3.872 3.620 -13.723 1.00 20.13 H new ATOM 0 HG13 VAL A 9 -5.042 3.606 -12.383 1.00 20.13 H new ATOM 0 HG21 VAL A 9 -3.004 4.424 -10.215 1.00 25.33 H new ATOM 0 HG22 VAL A 9 -4.182 3.106 -10.010 1.00 25.33 H new ATOM 0 HG23 VAL A 9 -2.445 2.790 -9.786 1.00 25.33 H new ATOM 168 N THR A 10 -2.003 0.480 -13.834 1.00 43.12 N ATOM 169 CA THR A 10 -1.686 0.108 -15.207 1.00 71.22 C ATOM 170 C THR A 10 -2.857 -0.613 -15.865 1.00 62.42 C ATOM 171 O THR A 10 -2.942 -0.691 -17.091 1.00 15.30 O ATOM 172 CB THR A 10 -0.440 -0.795 -15.271 1.00 60.52 C ATOM 173 OG1 THR A 10 0.137 -0.742 -16.580 1.00 44.45 O ATOM 174 CG2 THR A 10 -0.796 -2.234 -14.927 1.00 51.13 C ATOM 0 H THR A 10 -1.331 0.150 -13.142 1.00 43.12 H new ATOM 0 HA THR A 10 -1.483 1.033 -15.747 1.00 71.22 H new ATOM 0 HB THR A 10 0.283 -0.431 -14.541 1.00 60.52 H new ATOM 0 HG1 THR A 10 0.929 -1.318 -16.612 1.00 44.45 H new ATOM 0 HG21 THR A 10 0.100 -2.853 -14.979 1.00 51.13 H new ATOM 0 HG22 THR A 10 -1.208 -2.276 -13.919 1.00 51.13 H new ATOM 0 HG23 THR A 10 -1.535 -2.606 -15.637 1.00 51.13 H new ATOM 182 N LYS A 11 -3.758 -1.140 -15.043 1.00 73.35 N ATOM 183 CA LYS A 11 -4.927 -1.854 -15.545 1.00 64.30 C ATOM 184 C LYS A 11 -5.703 -0.997 -16.539 1.00 43.25 C ATOM 185 O LYS A 11 -6.163 -1.488 -17.570 1.00 73.20 O ATOM 186 CB LYS A 11 -5.838 -2.260 -14.385 1.00 74.40 C ATOM 187 CG LYS A 11 -7.239 -1.680 -14.480 1.00 3.40 C ATOM 188 CD LYS A 11 -8.115 -2.147 -13.330 1.00 53.21 C ATOM 189 CE LYS A 11 -9.429 -1.381 -13.284 1.00 23.12 C ATOM 190 NZ LYS A 11 -9.353 -0.205 -12.373 1.00 35.41 N ATOM 0 H LYS A 11 -3.701 -1.086 -14.026 1.00 73.35 H new ATOM 0 HA LYS A 11 -4.581 -2.751 -16.059 1.00 64.30 H new ATOM 0 HB2 LYS A 11 -5.906 -3.347 -14.350 1.00 74.40 H new ATOM 0 HB3 LYS A 11 -5.384 -1.939 -13.448 1.00 74.40 H new ATOM 0 HG2 LYS A 11 -7.184 -0.591 -14.478 1.00 3.40 H new ATOM 0 HG3 LYS A 11 -7.692 -1.974 -15.427 1.00 3.40 H new ATOM 0 HD2 LYS A 11 -8.317 -3.213 -13.435 1.00 53.21 H new ATOM 0 HD3 LYS A 11 -7.582 -2.015 -12.388 1.00 53.21 H new ATOM 0 HE2 LYS A 11 -9.690 -1.047 -14.288 1.00 23.12 H new ATOM 0 HE3 LYS A 11 -10.226 -2.046 -12.953 1.00 23.12 H new ATOM 0 HZ1 LYS A 11 -10.267 0.291 -12.369 1.00 35.41 H new ATOM 0 HZ2 LYS A 11 -9.129 -0.526 -11.410 1.00 35.41 H new ATOM 0 HZ3 LYS A 11 -8.610 0.443 -12.704 1.00 35.41 H new ATOM 204 N ARG A 12 -5.843 0.287 -16.224 1.00 64.33 N ATOM 205 CA ARG A 12 -6.563 1.212 -17.091 1.00 3.13 C ATOM 206 C ARG A 12 -5.667 1.706 -18.223 1.00 5.35 C ATOM 207 O ARG A 12 -6.152 2.142 -19.267 1.00 24.33 O ATOM 208 CB ARG A 12 -7.083 2.401 -16.282 1.00 12.54 C ATOM 209 CG ARG A 12 -6.121 3.577 -16.239 1.00 40.33 C ATOM 210 CD ARG A 12 -6.215 4.327 -14.920 1.00 11.03 C ATOM 211 NE ARG A 12 -7.267 5.340 -14.939 1.00 72.33 N ATOM 212 CZ ARG A 12 -7.330 6.350 -14.080 1.00 15.52 C ATOM 213 NH1 ARG A 12 -6.407 6.483 -13.138 1.00 21.22 N ATOM 214 NH2 ARG A 12 -8.319 7.232 -14.162 1.00 20.11 N ATOM 0 H ARG A 12 -5.467 0.710 -15.375 1.00 64.33 H new ATOM 0 HA ARG A 12 -7.408 0.679 -17.527 1.00 3.13 H new ATOM 0 HB2 ARG A 12 -8.030 2.733 -16.708 1.00 12.54 H new ATOM 0 HB3 ARG A 12 -7.289 2.074 -15.263 1.00 12.54 H new ATOM 0 HG2 ARG A 12 -5.101 3.220 -16.383 1.00 40.33 H new ATOM 0 HG3 ARG A 12 -6.340 4.257 -17.062 1.00 40.33 H new ATOM 0 HD2 ARG A 12 -6.408 3.619 -14.114 1.00 11.03 H new ATOM 0 HD3 ARG A 12 -5.258 4.802 -14.705 1.00 11.03 H new ATOM 0 HE ARG A 12 -7.993 5.267 -15.652 1.00 72.33 H new ATOM 0 HH11 ARG A 12 -5.645 5.808 -13.072 1.00 21.22 H new ATOM 0 HH12 ARG A 12 -6.459 7.260 -12.480 1.00 21.22 H new ATOM 0 HH21 ARG A 12 -9.031 7.134 -14.886 1.00 20.11 H new ATOM 0 HH22 ARG A 12 -8.367 8.008 -13.501 1.00 20.11 H new ATOM 228 N SER A 13 -4.357 1.636 -18.007 1.00 42.20 N ATOM 229 CA SER A 13 -3.393 2.080 -19.007 1.00 3.41 C ATOM 230 C SER A 13 -3.139 0.987 -20.040 1.00 51.03 C ATOM 231 O SER A 13 -2.649 1.256 -21.138 1.00 75.42 O ATOM 232 CB SER A 13 -2.077 2.479 -18.336 1.00 21.33 C ATOM 233 OG SER A 13 -1.004 2.452 -19.261 1.00 21.31 O ATOM 0 H SER A 13 -3.939 1.276 -17.149 1.00 42.20 H new ATOM 0 HA SER A 13 -3.810 2.948 -19.517 1.00 3.41 H new ATOM 0 HB2 SER A 13 -2.170 3.479 -17.911 1.00 21.33 H new ATOM 0 HB3 SER A 13 -1.866 1.800 -17.510 1.00 21.33 H new ATOM 0 HG SER A 13 -0.175 2.712 -18.808 1.00 21.31 H new ATOM 239 N LEU A 14 -3.475 -0.247 -19.681 1.00 54.12 N ATOM 240 CA LEU A 14 -3.285 -1.383 -20.576 1.00 62.03 C ATOM 241 C LEU A 14 -4.596 -1.767 -21.255 1.00 64.23 C ATOM 242 O LEU A 14 -4.600 -2.269 -22.379 1.00 72.03 O ATOM 243 CB LEU A 14 -2.728 -2.579 -19.802 1.00 73.45 C ATOM 244 CG LEU A 14 -3.625 -3.141 -18.699 1.00 13.13 C ATOM 245 CD1 LEU A 14 -4.545 -4.217 -19.254 1.00 53.24 C ATOM 246 CD2 LEU A 14 -2.784 -3.693 -17.557 1.00 71.33 C ATOM 0 H LEU A 14 -3.880 -0.486 -18.776 1.00 54.12 H new ATOM 0 HA LEU A 14 -2.571 -1.092 -21.346 1.00 62.03 H new ATOM 0 HB2 LEU A 14 -2.515 -3.378 -20.512 1.00 73.45 H new ATOM 0 HB3 LEU A 14 -1.777 -2.287 -19.356 1.00 73.45 H new ATOM 0 HG LEU A 14 -4.242 -2.330 -18.311 1.00 13.13 H new ATOM 0 HD11 LEU A 14 -5.176 -4.605 -18.454 1.00 53.24 H new ATOM 0 HD12 LEU A 14 -5.173 -3.791 -20.037 1.00 53.24 H new ATOM 0 HD13 LEU A 14 -3.947 -5.028 -19.670 1.00 53.24 H new ATOM 0 HD21 LEU A 14 -3.439 -4.089 -16.781 1.00 71.33 H new ATOM 0 HD22 LEU A 14 -2.141 -4.490 -17.931 1.00 71.33 H new ATOM 0 HD23 LEU A 14 -2.168 -2.896 -17.140 1.00 71.33 H new ATOM 258 N SER A 15 -5.706 -1.526 -20.566 1.00 31.12 N ATOM 259 CA SER A 15 -7.024 -1.848 -21.101 1.00 65.25 C ATOM 260 C SER A 15 -7.027 -1.761 -22.625 1.00 1.34 C ATOM 261 O SER A 15 -7.323 -2.728 -23.327 1.00 14.51 O ATOM 262 CB SER A 15 -8.078 -0.903 -20.523 1.00 1.24 C ATOM 263 OG SER A 15 -8.718 -1.480 -19.398 1.00 32.10 O ATOM 0 H SER A 15 -5.719 -1.109 -19.635 1.00 31.12 H new ATOM 0 HA SER A 15 -7.266 -2.871 -20.812 1.00 65.25 H new ATOM 0 HB2 SER A 15 -7.609 0.038 -20.236 1.00 1.24 H new ATOM 0 HB3 SER A 15 -8.819 -0.669 -21.287 1.00 1.24 H new ATOM 0 HG SER A 15 -8.070 -1.581 -18.669 1.00 32.10 H new ATOM 269 N PRO A 16 -6.689 -0.573 -23.149 1.00 32.21 N ATOM 270 CA PRO A 16 -6.645 -0.330 -24.594 1.00 1.42 C ATOM 271 C PRO A 16 -5.494 -1.066 -25.271 1.00 20.12 C ATOM 272 O PRO A 16 -4.659 -0.454 -25.937 1.00 65.11 O ATOM 273 CB PRO A 16 -6.442 1.184 -24.692 1.00 54.42 C ATOM 274 CG PRO A 16 -5.780 1.562 -23.412 1.00 61.03 C ATOM 275 CD PRO A 16 -6.324 0.623 -22.372 1.00 31.04 C ATOM 0 HA PRO A 16 -7.545 -0.687 -25.095 1.00 1.42 H new ATOM 0 HB2 PRO A 16 -5.823 1.445 -25.550 1.00 54.42 H new ATOM 0 HB3 PRO A 16 -7.392 1.704 -24.815 1.00 54.42 H new ATOM 0 HG2 PRO A 16 -4.697 1.471 -23.491 1.00 61.03 H new ATOM 0 HG3 PRO A 16 -5.995 2.599 -23.153 1.00 61.03 H new ATOM 0 HD2 PRO A 16 -5.580 0.395 -21.609 1.00 31.04 H new ATOM 0 HD3 PRO A 16 -7.187 1.048 -21.859 1.00 31.04 H new ATOM 283 N HIS A 17 -5.456 -2.383 -25.096 1.00 72.33 N ATOM 284 CA HIS A 17 -4.407 -3.204 -25.692 1.00 14.41 C ATOM 285 C HIS A 17 -4.987 -4.491 -26.269 1.00 61.52 C ATOM 286 O HIS A 17 -6.203 -4.632 -26.400 1.00 61.22 O ATOM 287 CB HIS A 17 -3.336 -3.534 -24.652 1.00 14.31 C ATOM 288 CG HIS A 17 -3.754 -4.592 -23.678 1.00 25.31 C ATOM 289 ND1 HIS A 17 -2.857 -5.419 -23.035 1.00 64.55 N ATOM 290 CD2 HIS A 17 -4.981 -4.955 -23.237 1.00 25.35 C ATOM 291 CE1 HIS A 17 -3.514 -6.247 -22.242 1.00 41.44 C ATOM 292 NE2 HIS A 17 -4.804 -5.985 -22.346 1.00 35.44 N ATOM 0 H HIS A 17 -6.139 -2.905 -24.547 1.00 72.33 H new ATOM 0 HA HIS A 17 -3.952 -2.636 -26.503 1.00 14.41 H new ATOM 0 HB2 HIS A 17 -2.431 -3.861 -25.165 1.00 14.31 H new ATOM 0 HB3 HIS A 17 -3.082 -2.627 -24.104 1.00 14.31 H new ATOM 0 HD1 HIS A 17 -1.844 -5.395 -23.153 1.00 64.55 H new ATOM 0 HD2 HIS A 17 -5.923 -4.517 -23.531 1.00 25.35 H new ATOM 0 HE1 HIS A 17 -3.072 -7.008 -21.616 1.00 41.44 H new ATOM 300 N ARG A 18 -4.109 -5.428 -26.613 1.00 43.22 N ATOM 301 CA ARG A 18 -4.533 -6.703 -27.178 1.00 53.12 C ATOM 302 C ARG A 18 -5.666 -7.311 -26.357 1.00 32.32 C ATOM 303 O ARG A 18 -5.461 -7.830 -25.259 1.00 61.34 O ATOM 304 CB ARG A 18 -3.354 -7.676 -27.240 1.00 12.33 C ATOM 305 CG ARG A 18 -2.676 -7.726 -28.599 1.00 0.50 C ATOM 306 CD ARG A 18 -1.231 -7.259 -28.518 1.00 21.11 C ATOM 307 NE ARG A 18 -0.489 -7.560 -29.740 1.00 13.34 N ATOM 308 CZ ARG A 18 -0.052 -8.774 -30.054 1.00 73.01 C ATOM 309 NH1 ARG A 18 -0.282 -9.796 -29.241 1.00 42.11 N ATOM 310 NH2 ARG A 18 0.615 -8.968 -31.184 1.00 64.23 N ATOM 0 H ARG A 18 -3.099 -5.328 -26.510 1.00 43.22 H new ATOM 0 HA ARG A 18 -4.897 -6.520 -28.189 1.00 53.12 H new ATOM 0 HB2 ARG A 18 -2.619 -7.391 -26.487 1.00 12.33 H new ATOM 0 HB3 ARG A 18 -3.705 -8.675 -26.981 1.00 12.33 H new ATOM 0 HG2 ARG A 18 -2.709 -8.744 -28.986 1.00 0.50 H new ATOM 0 HG3 ARG A 18 -3.223 -7.099 -29.303 1.00 0.50 H new ATOM 0 HD2 ARG A 18 -1.207 -6.185 -28.335 1.00 21.11 H new ATOM 0 HD3 ARG A 18 -0.742 -7.738 -27.670 1.00 21.11 H new ATOM 0 HE ARG A 18 -0.296 -6.796 -30.387 1.00 13.34 H new ATOM 0 HH11 ARG A 18 -0.796 -9.651 -28.372 1.00 42.11 H new ATOM 0 HH12 ARG A 18 0.055 -10.727 -29.485 1.00 42.11 H new ATOM 0 HH21 ARG A 18 0.793 -8.184 -31.812 1.00 64.23 H new ATOM 0 HH22 ARG A 18 0.950 -9.901 -31.425 1.00 64.23 H new ATOM 324 N PRO A 19 -6.891 -7.246 -26.899 1.00 34.42 N ATOM 325 CA PRO A 19 -8.081 -7.786 -26.233 1.00 50.43 C ATOM 326 C PRO A 19 -8.077 -9.310 -26.184 1.00 2.32 C ATOM 327 O PRO A 19 -8.991 -9.925 -25.634 1.00 5.31 O ATOM 328 CB PRO A 19 -9.234 -7.282 -27.105 1.00 71.11 C ATOM 329 CG PRO A 19 -8.629 -7.073 -28.450 1.00 62.53 C ATOM 330 CD PRO A 19 -7.210 -6.642 -28.203 1.00 64.04 C ATOM 0 HA PRO A 19 -8.145 -7.469 -25.192 1.00 50.43 H new ATOM 0 HB2 PRO A 19 -10.046 -8.008 -27.145 1.00 71.11 H new ATOM 0 HB3 PRO A 19 -9.653 -6.356 -26.711 1.00 71.11 H new ATOM 0 HG2 PRO A 19 -8.662 -7.989 -29.039 1.00 62.53 H new ATOM 0 HG3 PRO A 19 -9.175 -6.314 -29.010 1.00 62.53 H new ATOM 0 HD2 PRO A 19 -6.540 -6.998 -28.985 1.00 64.04 H new ATOM 0 HD3 PRO A 19 -7.119 -5.556 -28.176 1.00 64.04 H new ATOM 338 N ARG A 20 -7.043 -9.913 -26.761 1.00 70.02 N ATOM 339 CA ARG A 20 -6.921 -11.366 -26.783 1.00 41.42 C ATOM 340 C ARG A 20 -6.890 -11.930 -25.366 1.00 22.11 C ATOM 341 O ARG A 20 -7.825 -12.606 -24.935 1.00 4.02 O ATOM 342 CB ARG A 20 -5.656 -11.781 -27.537 1.00 72.10 C ATOM 343 CG ARG A 20 -5.228 -10.786 -28.603 1.00 5.55 C ATOM 344 CD ARG A 20 -4.287 -11.422 -29.614 1.00 21.24 C ATOM 345 NE ARG A 20 -4.169 -10.623 -30.831 1.00 34.44 N ATOM 346 CZ ARG A 20 -3.659 -11.086 -31.967 1.00 14.43 C ATOM 347 NH1 ARG A 20 -3.222 -12.335 -32.041 1.00 74.11 N ATOM 348 NH2 ARG A 20 -3.586 -10.297 -33.032 1.00 33.44 N ATOM 0 H ARG A 20 -6.278 -9.418 -27.219 1.00 70.02 H new ATOM 0 HA ARG A 20 -7.792 -11.771 -27.298 1.00 41.42 H new ATOM 0 HB2 ARG A 20 -4.843 -11.907 -26.823 1.00 72.10 H new ATOM 0 HB3 ARG A 20 -5.824 -12.751 -28.004 1.00 72.10 H new ATOM 0 HG2 ARG A 20 -6.109 -10.400 -29.117 1.00 5.55 H new ATOM 0 HG3 ARG A 20 -4.736 -9.935 -28.131 1.00 5.55 H new ATOM 0 HD2 ARG A 20 -3.302 -11.545 -29.164 1.00 21.24 H new ATOM 0 HD3 ARG A 20 -4.648 -12.418 -29.868 1.00 21.24 H new ATOM 0 HE ARG A 20 -4.496 -9.657 -30.807 1.00 34.44 H new ATOM 0 HH11 ARG A 20 -3.277 -12.944 -31.224 1.00 74.11 H new ATOM 0 HH12 ARG A 20 -2.831 -12.688 -32.915 1.00 74.11 H new ATOM 0 HH21 ARG A 20 -3.921 -9.335 -32.978 1.00 33.44 H new ATOM 0 HH22 ARG A 20 -3.194 -10.652 -33.904 1.00 33.44 H new ATOM 362 N HIS A 21 -5.808 -11.649 -24.646 1.00 13.31 N ATOM 363 CA HIS A 21 -5.655 -12.128 -23.277 1.00 32.20 C ATOM 364 C HIS A 21 -6.309 -11.167 -22.288 1.00 64.24 C ATOM 365 O HIS A 21 -6.534 -11.513 -21.129 1.00 14.23 O ATOM 366 CB HIS A 21 -4.174 -12.299 -22.937 1.00 35.52 C ATOM 367 CG HIS A 21 -3.400 -11.018 -22.969 1.00 53.23 C ATOM 368 ND1 HIS A 21 -2.203 -10.845 -22.307 1.00 52.52 N ATOM 369 CD2 HIS A 21 -3.658 -9.843 -23.591 1.00 61.53 C ATOM 370 CE1 HIS A 21 -1.759 -9.619 -22.519 1.00 2.40 C ATOM 371 NE2 HIS A 21 -2.623 -8.991 -23.296 1.00 11.54 N ATOM 0 H HIS A 21 -5.025 -11.092 -24.988 1.00 13.31 H new ATOM 0 HA HIS A 21 -6.152 -13.095 -23.199 1.00 32.20 H new ATOM 0 HB2 HIS A 21 -4.086 -12.742 -21.945 1.00 35.52 H new ATOM 0 HB3 HIS A 21 -3.727 -13.002 -23.640 1.00 35.52 H new ATOM 0 HD1 HIS A 21 -1.734 -11.553 -21.742 1.00 52.52 H new ATOM 0 HD2 HIS A 21 -4.518 -9.618 -24.205 1.00 61.53 H new ATOM 0 HE1 HIS A 21 -0.845 -9.201 -22.124 1.00 2.40 H new ATOM 379 N SER A 22 -6.609 -9.959 -22.755 1.00 71.41 N ATOM 380 CA SER A 22 -7.232 -8.947 -21.911 1.00 13.12 C ATOM 381 C SER A 22 -8.430 -9.525 -21.163 1.00 24.22 C ATOM 382 O SER A 22 -8.840 -9.002 -20.126 1.00 64.24 O ATOM 383 CB SER A 22 -7.674 -7.750 -22.755 1.00 4.20 C ATOM 384 OG SER A 22 -7.516 -6.536 -22.041 1.00 24.13 O ATOM 0 H SER A 22 -6.431 -9.658 -23.713 1.00 71.41 H new ATOM 0 HA SER A 22 -6.494 -8.615 -21.180 1.00 13.12 H new ATOM 0 HB2 SER A 22 -7.089 -7.714 -23.674 1.00 4.20 H new ATOM 0 HB3 SER A 22 -8.718 -7.871 -23.046 1.00 4.20 H new ATOM 0 HG SER A 22 -6.566 -6.390 -21.851 1.00 24.13 H new ATOM 390 N ARG A 23 -8.986 -10.608 -21.696 1.00 41.13 N ATOM 391 CA ARG A 23 -10.137 -11.257 -21.081 1.00 70.40 C ATOM 392 C ARG A 23 -9.784 -11.790 -19.695 1.00 54.22 C ATOM 393 O ARG A 23 -10.629 -11.826 -18.799 1.00 24.21 O ATOM 394 CB ARG A 23 -10.638 -12.400 -21.966 1.00 22.41 C ATOM 395 CG ARG A 23 -11.169 -11.940 -23.314 1.00 5.44 C ATOM 396 CD ARG A 23 -12.478 -11.180 -23.167 1.00 22.23 C ATOM 397 NE ARG A 23 -13.579 -11.850 -23.853 1.00 31.21 N ATOM 398 CZ ARG A 23 -13.719 -11.869 -25.174 1.00 30.32 C ATOM 399 NH1 ARG A 23 -12.831 -11.259 -25.947 1.00 13.04 N ATOM 400 NH2 ARG A 23 -14.748 -12.500 -25.724 1.00 74.51 N ATOM 0 H ARG A 23 -8.658 -11.054 -22.552 1.00 41.13 H new ATOM 0 HA ARG A 23 -10.928 -10.514 -20.976 1.00 70.40 H new ATOM 0 HB2 ARG A 23 -9.824 -13.106 -22.128 1.00 22.41 H new ATOM 0 HB3 ARG A 23 -11.426 -12.937 -21.439 1.00 22.41 H new ATOM 0 HG2 ARG A 23 -10.430 -11.303 -23.799 1.00 5.44 H new ATOM 0 HG3 ARG A 23 -11.319 -12.804 -23.961 1.00 5.44 H new ATOM 0 HD2 ARG A 23 -12.720 -11.075 -22.109 1.00 22.23 H new ATOM 0 HD3 ARG A 23 -12.360 -10.173 -23.568 1.00 22.23 H new ATOM 0 HE ARG A 23 -14.279 -12.330 -23.287 1.00 31.21 H new ATOM 0 HH11 ARG A 23 -12.038 -10.774 -25.528 1.00 13.04 H new ATOM 0 HH12 ARG A 23 -12.941 -11.275 -26.961 1.00 13.04 H new ATOM 0 HH21 ARG A 23 -15.433 -12.971 -25.133 1.00 74.51 H new ATOM 0 HH22 ARG A 23 -14.855 -12.514 -26.738 1.00 74.51 H new