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= -1.67 K(o=-3,f=-6.6!) USER MOD Set 1.2: A 21 HIS : no HE2:sc= -2.59 X(o=-3,f=-3.3) USER MOD Set 1.3: A 22 SER OG : rot 63: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 USER MOD Single : A 15 SER OG : rot -62:sc= -0.296 USER MOD ----------------------------------------------------------------- ATOM 145 N GLY A 8 -0.598 -0.725 -10.069 1.00 75.51 N ATOM 146 CA GLY A 8 -1.991 -1.087 -9.875 1.00 44.40 C ATOM 147 C GLY A 8 -2.929 -0.261 -10.733 1.00 2.23 C ATOM 148 O GLY A 8 -4.067 -0.659 -10.981 1.00 11.42 O ATOM 0 HA2 GLY A 8 -2.125 -2.143 -10.109 1.00 44.40 H new ATOM 0 HA3 GLY A 8 -2.254 -0.957 -8.825 1.00 44.40 H new ATOM 152 N VAL A 9 -2.452 0.894 -11.186 1.00 5.10 N ATOM 153 CA VAL A 9 -3.256 1.779 -12.020 1.00 63.14 C ATOM 154 C VAL A 9 -3.047 1.479 -13.500 1.00 63.24 C ATOM 155 O VAL A 9 -3.807 1.940 -14.353 1.00 24.12 O ATOM 156 CB VAL A 9 -2.920 3.259 -11.755 1.00 72.45 C ATOM 157 CG1 VAL A 9 -3.827 4.166 -12.572 1.00 42.55 C ATOM 158 CG2 VAL A 9 -3.034 3.573 -10.271 1.00 55.05 C ATOM 0 H VAL A 9 -1.512 1.239 -10.989 1.00 5.10 H new ATOM 0 HA VAL A 9 -4.299 1.599 -11.759 1.00 63.14 H new ATOM 0 HB VAL A 9 -1.891 3.442 -12.063 1.00 72.45 H new ATOM 0 HG11 VAL A 9 -3.575 5.208 -12.372 1.00 42.55 H new ATOM 0 HG12 VAL A 9 -3.691 3.957 -13.633 1.00 42.55 H new ATOM 0 HG13 VAL A 9 -4.866 3.985 -12.297 1.00 42.55 H new ATOM 0 HG21 VAL A 9 -2.793 4.623 -10.102 1.00 55.05 H new ATOM 0 HG22 VAL A 9 -4.052 3.375 -9.934 1.00 55.05 H new ATOM 0 HG23 VAL A 9 -2.339 2.947 -9.712 1.00 55.05 H new ATOM 168 N THR A 10 -2.010 0.702 -13.801 1.00 35.25 N ATOM 169 CA THR A 10 -1.700 0.340 -15.178 1.00 32.12 C ATOM 170 C THR A 10 -2.894 -0.324 -15.854 1.00 51.02 C ATOM 171 O THR A 10 -2.959 -0.407 -17.081 1.00 13.21 O ATOM 172 CB THR A 10 -0.490 -0.610 -15.250 1.00 21.31 C ATOM 173 OG1 THR A 10 0.117 -0.533 -16.544 1.00 61.05 O ATOM 174 CG2 THR A 10 -0.910 -2.044 -14.966 1.00 73.51 C ATOM 0 H THR A 10 -1.371 0.312 -13.109 1.00 35.25 H new ATOM 0 HA THR A 10 -1.458 1.265 -15.701 1.00 32.12 H new ATOM 0 HB THR A 10 0.231 -0.302 -14.492 1.00 21.31 H new ATOM 0 HG1 THR A 10 0.886 -1.139 -16.581 1.00 61.05 H new ATOM 0 HG21 THR A 10 -0.039 -2.696 -15.023 1.00 73.51 H new ATOM 0 HG22 THR A 10 -1.345 -2.105 -13.968 1.00 73.51 H new ATOM 0 HG23 THR A 10 -1.648 -2.360 -15.703 1.00 73.51 H new ATOM 182 N LYS A 11 -3.838 -0.796 -15.047 1.00 54.22 N ATOM 183 CA LYS A 11 -5.033 -1.451 -15.567 1.00 65.31 C ATOM 184 C LYS A 11 -5.762 -0.548 -16.556 1.00 52.30 C ATOM 185 O LYS A 11 -6.233 -1.005 -17.598 1.00 2.51 O ATOM 186 CB LYS A 11 -5.971 -1.832 -14.420 1.00 22.13 C ATOM 187 CG LYS A 11 -7.348 -1.201 -14.525 1.00 53.14 C ATOM 188 CD LYS A 11 -8.255 -1.647 -13.390 1.00 44.32 C ATOM 189 CE LYS A 11 -9.203 -2.750 -13.834 1.00 65.23 C ATOM 190 NZ LYS A 11 -10.554 -2.598 -13.227 1.00 23.30 N ATOM 0 H LYS A 11 -3.799 -0.737 -14.029 1.00 54.22 H new ATOM 0 HA LYS A 11 -4.722 -2.356 -16.090 1.00 65.31 H new ATOM 0 HB2 LYS A 11 -6.079 -2.916 -14.395 1.00 22.13 H new ATOM 0 HB3 LYS A 11 -5.516 -1.535 -13.475 1.00 22.13 H new ATOM 0 HG2 LYS A 11 -7.253 -0.115 -14.511 1.00 53.14 H new ATOM 0 HG3 LYS A 11 -7.800 -1.469 -15.480 1.00 53.14 H new ATOM 0 HD2 LYS A 11 -7.649 -2.001 -12.556 1.00 44.32 H new ATOM 0 HD3 LYS A 11 -8.831 -0.796 -13.027 1.00 44.32 H new ATOM 0 HE2 LYS A 11 -9.290 -2.739 -14.920 1.00 65.23 H new ATOM 0 HE3 LYS A 11 -8.788 -3.719 -13.557 1.00 65.23 H new ATOM 0 HZ1 LYS A 11 -11.170 -3.369 -13.554 1.00 23.30 H new ATOM 0 HZ2 LYS A 11 -10.475 -2.634 -12.191 1.00 23.30 H new ATOM 0 HZ3 LYS A 11 -10.962 -1.684 -13.511 1.00 23.30 H new ATOM 204 N ARG A 12 -5.851 0.736 -16.223 1.00 72.13 N ATOM 205 CA ARG A 12 -6.523 1.703 -17.083 1.00 12.03 C ATOM 206 C ARG A 12 -5.589 2.192 -18.186 1.00 31.51 C ATOM 207 O ARG A 12 -6.037 2.721 -19.203 1.00 61.41 O ATOM 208 CB ARG A 12 -7.021 2.891 -16.258 1.00 4.35 C ATOM 209 CG ARG A 12 -6.026 4.038 -16.180 1.00 23.23 C ATOM 210 CD ARG A 12 -6.056 4.710 -14.816 1.00 50.11 C ATOM 211 NE ARG A 12 -7.067 5.762 -14.747 1.00 30.33 N ATOM 212 CZ ARG A 12 -7.404 6.384 -13.623 1.00 1.34 C ATOM 213 NH1 ARG A 12 -6.813 6.063 -12.480 1.00 61.31 N ATOM 214 NH2 ARG A 12 -8.333 7.331 -13.640 1.00 54.11 N ATOM 0 H ARG A 12 -5.466 1.130 -15.364 1.00 72.13 H new ATOM 0 HA ARG A 12 -7.376 1.208 -17.547 1.00 12.03 H new ATOM 0 HB2 ARG A 12 -7.952 3.258 -16.690 1.00 4.35 H new ATOM 0 HB3 ARG A 12 -7.250 2.551 -15.248 1.00 4.35 H new ATOM 0 HG2 ARG A 12 -5.022 3.664 -16.381 1.00 23.23 H new ATOM 0 HG3 ARG A 12 -6.254 4.772 -16.953 1.00 23.23 H new ATOM 0 HD2 ARG A 12 -6.257 3.963 -14.048 1.00 50.11 H new ATOM 0 HD3 ARG A 12 -5.076 5.134 -14.599 1.00 50.11 H new ATOM 0 HE ARG A 12 -7.540 6.034 -15.609 1.00 30.33 H new ATOM 0 HH11 ARG A 12 -6.097 5.336 -12.462 1.00 61.31 H new ATOM 0 HH12 ARG A 12 -7.074 6.543 -11.619 1.00 61.31 H new ATOM 0 HH21 ARG A 12 -8.789 7.582 -14.517 1.00 54.11 H new ATOM 0 HH22 ARG A 12 -8.591 7.808 -12.776 1.00 54.11 H new ATOM 228 N SER A 13 -4.289 2.011 -17.977 1.00 30.35 N ATOM 229 CA SER A 13 -3.291 2.437 -18.951 1.00 33.31 C ATOM 230 C SER A 13 -3.027 1.336 -19.974 1.00 42.52 C ATOM 231 O SER A 13 -2.485 1.591 -21.051 1.00 24.34 O ATOM 232 CB SER A 13 -1.988 2.817 -18.245 1.00 71.42 C ATOM 233 OG SER A 13 -1.844 4.224 -18.163 1.00 71.11 O ATOM 0 H SER A 13 -3.902 1.572 -17.142 1.00 30.35 H new ATOM 0 HA SER A 13 -3.679 3.310 -19.475 1.00 33.31 H new ATOM 0 HB2 SER A 13 -1.975 2.388 -17.243 1.00 71.42 H new ATOM 0 HB3 SER A 13 -1.141 2.392 -18.784 1.00 71.42 H new ATOM 0 HG SER A 13 -1.005 4.441 -17.706 1.00 71.11 H new ATOM 239 N LEU A 14 -3.413 0.113 -19.631 1.00 33.22 N ATOM 240 CA LEU A 14 -3.219 -1.028 -20.519 1.00 22.45 C ATOM 241 C LEU A 14 -4.506 -1.363 -21.265 1.00 32.53 C ATOM 242 O LEU A 14 -4.472 -1.851 -22.395 1.00 2.44 O ATOM 243 CB LEU A 14 -2.747 -2.245 -19.721 1.00 25.30 C ATOM 244 CG LEU A 14 -3.734 -2.799 -18.694 1.00 35.13 C ATOM 245 CD1 LEU A 14 -4.658 -3.822 -19.338 1.00 44.52 C ATOM 246 CD2 LEU A 14 -2.991 -3.416 -17.517 1.00 53.55 C ATOM 0 H LEU A 14 -3.862 -0.115 -18.744 1.00 33.22 H new ATOM 0 HA LEU A 14 -2.456 -0.762 -21.251 1.00 22.45 H new ATOM 0 HB2 LEU A 14 -2.500 -3.041 -20.423 1.00 25.30 H new ATOM 0 HB3 LEU A 14 -1.826 -1.979 -19.203 1.00 25.30 H new ATOM 0 HG LEU A 14 -4.342 -1.974 -18.322 1.00 35.13 H new ATOM 0 HD11 LEU A 14 -5.353 -4.205 -18.591 1.00 44.52 H new ATOM 0 HD12 LEU A 14 -5.217 -3.350 -20.146 1.00 44.52 H new ATOM 0 HD13 LEU A 14 -4.066 -4.645 -19.739 1.00 44.52 H new ATOM 0 HD21 LEU A 14 -3.710 -3.805 -16.796 1.00 53.55 H new ATOM 0 HD22 LEU A 14 -2.358 -4.229 -17.872 1.00 53.55 H new ATOM 0 HD23 LEU A 14 -2.373 -2.657 -17.039 1.00 53.55 H new ATOM 258 N SER A 15 -5.641 -1.097 -20.626 1.00 21.23 N ATOM 259 CA SER A 15 -6.940 -1.372 -21.228 1.00 51.12 C ATOM 260 C SER A 15 -6.869 -1.259 -22.748 1.00 61.00 C ATOM 261 O SER A 15 -7.166 -2.203 -23.481 1.00 11.32 O ATOM 262 CB SER A 15 -7.994 -0.406 -20.683 1.00 5.14 C ATOM 263 OG SER A 15 -7.456 0.406 -19.653 1.00 34.24 O ATOM 0 H SER A 15 -5.687 -0.691 -19.691 1.00 21.23 H new ATOM 0 HA SER A 15 -7.224 -2.392 -20.969 1.00 51.12 H new ATOM 0 HB2 SER A 15 -8.367 0.224 -21.490 1.00 5.14 H new ATOM 0 HB3 SER A 15 -8.845 -0.969 -20.300 1.00 5.14 H new ATOM 0 HG SER A 15 -7.175 -0.160 -18.904 1.00 34.24 H new ATOM 269 N PRO A 16 -6.465 -0.076 -23.234 1.00 51.03 N ATOM 270 CA PRO A 16 -6.344 0.190 -24.671 1.00 34.21 C ATOM 271 C PRO A 16 -5.190 -0.576 -25.307 1.00 62.52 C ATOM 272 O PRO A 16 -4.306 0.015 -25.929 1.00 14.24 O ATOM 273 CB PRO A 16 -6.084 1.697 -24.732 1.00 71.01 C ATOM 274 CG PRO A 16 -5.469 2.029 -23.416 1.00 74.03 C ATOM 275 CD PRO A 16 -6.095 1.093 -22.419 1.00 42.12 C ATOM 0 HA PRO A 16 -7.231 -0.126 -25.220 1.00 34.21 H new ATOM 0 HB2 PRO A 16 -5.417 1.951 -25.556 1.00 71.01 H new ATOM 0 HB3 PRO A 16 -7.009 2.252 -24.888 1.00 71.01 H new ATOM 0 HG2 PRO A 16 -4.387 1.900 -23.447 1.00 74.03 H new ATOM 0 HG3 PRO A 16 -5.658 3.068 -23.148 1.00 74.03 H new ATOM 0 HD2 PRO A 16 -5.397 0.825 -21.626 1.00 42.12 H new ATOM 0 HD3 PRO A 16 -6.966 1.540 -21.940 1.00 42.12 H new ATOM 283 N HIS A 17 -5.203 -1.896 -25.149 1.00 22.22 N ATOM 284 CA HIS A 17 -4.156 -2.744 -25.709 1.00 54.13 C ATOM 285 C HIS A 17 -4.754 -3.997 -26.343 1.00 45.43 C ATOM 286 O HIS A 17 -5.967 -4.091 -26.531 1.00 45.24 O ATOM 287 CB HIS A 17 -3.153 -3.136 -24.625 1.00 3.04 C ATOM 288 CG HIS A 17 -3.665 -4.185 -23.686 1.00 3.53 C ATOM 289 ND1 HIS A 17 -2.837 -5.037 -22.986 1.00 0.45 N ATOM 290 CD2 HIS A 17 -4.929 -4.515 -23.332 1.00 4.14 C ATOM 291 CE1 HIS A 17 -3.570 -5.847 -22.243 1.00 23.02 C ATOM 292 NE2 HIS A 17 -4.843 -5.551 -22.434 1.00 44.23 N ATOM 0 H HIS A 17 -5.927 -2.402 -24.638 1.00 22.22 H new ATOM 0 HA HIS A 17 -3.639 -2.177 -26.483 1.00 54.13 H new ATOM 0 HB2 HIS A 17 -2.241 -3.499 -25.099 1.00 3.04 H new ATOM 0 HB3 HIS A 17 -2.883 -2.248 -24.053 1.00 3.04 H new ATOM 0 HD1 HIS A 17 -1.818 -5.041 -23.034 1.00 0.45 H new ATOM 0 HD2 HIS A 17 -5.836 -4.050 -23.689 1.00 4.14 H new ATOM 0 HE1 HIS A 17 -3.192 -6.620 -21.590 1.00 23.02 H new ATOM 300 N ARG A 18 -3.894 -4.955 -26.671 1.00 64.42 N ATOM 301 CA ARG A 18 -4.336 -6.201 -27.286 1.00 31.12 C ATOM 302 C ARG A 18 -5.528 -6.786 -26.533 1.00 4.32 C ATOM 303 O ARG A 18 -5.393 -7.338 -25.441 1.00 2.13 O ATOM 304 CB ARG A 18 -3.191 -7.215 -27.316 1.00 2.13 C ATOM 305 CG ARG A 18 -2.319 -7.112 -28.556 1.00 61.35 C ATOM 306 CD ARG A 18 -1.024 -7.894 -28.394 1.00 15.41 C ATOM 307 NE ARG A 18 0.008 -7.441 -29.322 1.00 5.34 N ATOM 308 CZ ARG A 18 1.117 -8.126 -29.579 1.00 1.24 C ATOM 309 NH1 ARG A 18 1.335 -9.289 -28.981 1.00 70.20 N ATOM 310 NH2 ARG A 18 2.010 -7.648 -30.435 1.00 44.34 N ATOM 0 H ARG A 18 -2.887 -4.893 -26.521 1.00 64.42 H new ATOM 0 HA ARG A 18 -4.645 -5.982 -28.308 1.00 31.12 H new ATOM 0 HB2 ARG A 18 -2.569 -7.074 -26.432 1.00 2.13 H new ATOM 0 HB3 ARG A 18 -3.606 -8.221 -27.257 1.00 2.13 H new ATOM 0 HG2 ARG A 18 -2.867 -7.489 -29.420 1.00 61.35 H new ATOM 0 HG3 ARG A 18 -2.090 -6.065 -28.755 1.00 61.35 H new ATOM 0 HD2 ARG A 18 -0.663 -7.789 -27.371 1.00 15.41 H new ATOM 0 HD3 ARG A 18 -1.218 -8.954 -28.557 1.00 15.41 H new ATOM 0 HE ARG A 18 -0.130 -6.550 -29.799 1.00 5.34 H new ATOM 0 HH11 ARG A 18 0.651 -9.660 -28.322 1.00 70.20 H new ATOM 0 HH12 ARG A 18 2.187 -9.813 -29.180 1.00 70.20 H new ATOM 0 HH21 ARG A 18 1.846 -6.754 -30.897 1.00 44.34 H new ATOM 0 HH22 ARG A 18 2.861 -8.175 -30.631 1.00 44.34 H new ATOM 324 N PRO A 19 -6.723 -6.662 -27.128 1.00 40.25 N ATOM 325 CA PRO A 19 -7.961 -7.172 -26.532 1.00 12.50 C ATOM 326 C PRO A 19 -8.015 -8.695 -26.521 1.00 70.41 C ATOM 327 O PRO A 19 -8.985 -9.288 -26.049 1.00 31.22 O ATOM 328 CB PRO A 19 -9.053 -6.604 -27.442 1.00 72.45 C ATOM 329 CG PRO A 19 -8.379 -6.387 -28.753 1.00 4.12 C ATOM 330 CD PRO A 19 -6.958 -6.015 -28.430 1.00 63.24 C ATOM 0 HA PRO A 19 -8.062 -6.877 -25.487 1.00 12.50 H new ATOM 0 HB2 PRO A 19 -9.889 -7.297 -27.537 1.00 72.45 H new ATOM 0 HB3 PRO A 19 -9.455 -5.672 -27.044 1.00 72.45 H new ATOM 0 HG2 PRO A 19 -8.417 -7.288 -29.366 1.00 4.12 H new ATOM 0 HG3 PRO A 19 -8.871 -5.596 -29.319 1.00 4.12 H new ATOM 0 HD2 PRO A 19 -6.265 -6.377 -29.190 1.00 63.24 H new ATOM 0 HD3 PRO A 19 -6.829 -4.934 -28.371 1.00 63.24 H new ATOM 338 N ARG A 20 -6.967 -9.324 -27.044 1.00 0.42 N ATOM 339 CA ARG A 20 -6.896 -10.779 -27.095 1.00 1.14 C ATOM 340 C ARG A 20 -6.932 -11.374 -25.690 1.00 71.31 C ATOM 341 O ARG A 20 -7.888 -12.055 -25.317 1.00 71.35 O ATOM 342 CB ARG A 20 -5.622 -11.224 -27.816 1.00 12.31 C ATOM 343 CG ARG A 20 -5.039 -12.520 -27.278 1.00 5.23 C ATOM 344 CD ARG A 20 -4.203 -13.233 -28.329 1.00 71.31 C ATOM 345 NE ARG A 20 -3.113 -14.001 -27.733 1.00 62.04 N ATOM 346 CZ ARG A 20 -3.273 -15.200 -27.184 1.00 3.20 C ATOM 347 NH1 ARG A 20 -4.472 -15.765 -27.155 1.00 43.02 N ATOM 348 NH2 ARG A 20 -2.232 -15.836 -26.662 1.00 63.03 N ATOM 0 H ARG A 20 -6.156 -8.848 -27.438 1.00 0.42 H new ATOM 0 HA ARG A 20 -7.763 -11.141 -27.647 1.00 1.14 H new ATOM 0 HB2 ARG A 20 -5.839 -11.346 -28.877 1.00 12.31 H new ATOM 0 HB3 ARG A 20 -4.873 -10.436 -27.732 1.00 12.31 H new ATOM 0 HG2 ARG A 20 -4.423 -12.308 -26.404 1.00 5.23 H new ATOM 0 HG3 ARG A 20 -5.846 -13.174 -26.948 1.00 5.23 H new ATOM 0 HD2 ARG A 20 -4.841 -13.900 -28.909 1.00 71.31 H new ATOM 0 HD3 ARG A 20 -3.793 -12.500 -29.024 1.00 71.31 H new ATOM 0 HE ARG A 20 -2.178 -13.594 -27.739 1.00 62.04 H new ATOM 0 HH11 ARG A 20 -5.275 -15.279 -27.555 1.00 43.02 H new ATOM 0 HH12 ARG A 20 -4.592 -16.686 -26.733 1.00 43.02 H new ATOM 0 HH21 ARG A 20 -1.308 -15.404 -26.682 1.00 63.03 H new ATOM 0 HH22 ARG A 20 -2.356 -16.757 -26.241 1.00 63.03 H new ATOM 362 N HIS A 21 -5.884 -11.113 -24.915 1.00 71.50 N ATOM 363 CA HIS A 21 -5.796 -11.623 -23.551 1.00 70.53 C ATOM 364 C HIS A 21 -6.461 -10.664 -22.569 1.00 22.34 C ATOM 365 O HIS A 21 -6.730 -11.023 -21.422 1.00 40.31 O ATOM 366 CB HIS A 21 -4.334 -11.842 -23.159 1.00 53.44 C ATOM 367 CG HIS A 21 -3.528 -10.580 -23.127 1.00 50.15 C ATOM 368 ND1 HIS A 21 -2.336 -10.466 -22.444 1.00 0.41 N ATOM 369 CD2 HIS A 21 -3.748 -9.374 -23.702 1.00 21.04 C ATOM 370 CE1 HIS A 21 -1.858 -9.244 -22.597 1.00 53.55 C ATOM 371 NE2 HIS A 21 -2.696 -8.561 -23.357 1.00 71.10 N ATOM 0 H HIS A 21 -5.084 -10.552 -25.208 1.00 71.50 H new ATOM 0 HA HIS A 21 -6.321 -12.577 -23.511 1.00 70.53 H new ATOM 0 HB2 HIS A 21 -4.296 -12.313 -22.177 1.00 53.44 H new ATOM 0 HB3 HIS A 21 -3.878 -12.537 -23.863 1.00 53.44 H new ATOM 0 HD1 HIS A 21 -1.892 -11.209 -21.905 1.00 0.41 H new ATOM 0 HD2 HIS A 21 -4.593 -9.102 -24.317 1.00 21.04 H new ATOM 0 HE1 HIS A 21 -0.939 -8.867 -22.173 1.00 53.55 H new ATOM 379 N SER A 22 -6.722 -9.444 -23.025 1.00 51.33 N ATOM 380 CA SER A 22 -7.351 -8.431 -22.185 1.00 31.50 C ATOM 381 C SER A 22 -8.591 -8.992 -21.495 1.00 21.21 C ATOM 382 O SER A 22 -9.031 -8.474 -20.469 1.00 15.22 O ATOM 383 CB SER A 22 -7.729 -7.207 -23.021 1.00 24.01 C ATOM 384 OG SER A 22 -7.582 -6.013 -22.272 1.00 32.24 O ATOM 0 H SER A 22 -6.508 -9.132 -23.972 1.00 51.33 H new ATOM 0 HA SER A 22 -6.634 -8.132 -21.420 1.00 31.50 H new ATOM 0 HB2 SER A 22 -7.100 -7.162 -23.910 1.00 24.01 H new ATOM 0 HB3 SER A 22 -8.760 -7.301 -23.363 1.00 24.01 H new ATOM 0 HG SER A 22 -6.641 -5.894 -22.027 1.00 32.24 H new ATOM 390 N ARG A 23 -9.149 -10.055 -22.066 1.00 42.42 N ATOM 391 CA ARG A 23 -10.338 -10.686 -21.508 1.00 15.21 C ATOM 392 C ARG A 23 -10.049 -11.264 -20.126 1.00 32.32 C ATOM 393 O ARG A 23 -10.925 -11.302 -19.261 1.00 35.11 O ATOM 394 CB ARG A 23 -10.841 -11.790 -22.440 1.00 22.12 C ATOM 395 CG ARG A 23 -11.306 -11.280 -23.794 1.00 12.43 C ATOM 396 CD ARG A 23 -12.808 -11.043 -23.814 1.00 12.34 C ATOM 397 NE ARG A 23 -13.173 -9.916 -24.667 1.00 53.45 N ATOM 398 CZ ARG A 23 -13.083 -9.938 -25.993 1.00 5.15 C ATOM 399 NH1 ARG A 23 -12.641 -11.024 -26.612 1.00 34.00 N ATOM 400 NH2 ARG A 23 -13.434 -8.872 -26.701 1.00 20.31 N ATOM 0 H ARG A 23 -8.796 -10.497 -22.915 1.00 42.42 H new ATOM 0 HA ARG A 23 -11.111 -9.924 -21.409 1.00 15.21 H new ATOM 0 HB2 ARG A 23 -10.044 -12.518 -22.590 1.00 22.12 H new ATOM 0 HB3 ARG A 23 -11.665 -12.314 -21.956 1.00 22.12 H new ATOM 0 HG2 ARG A 23 -10.787 -10.352 -24.032 1.00 12.43 H new ATOM 0 HG3 ARG A 23 -11.040 -12.001 -24.567 1.00 12.43 H new ATOM 0 HD2 ARG A 23 -13.312 -11.943 -24.167 1.00 12.34 H new ATOM 0 HD3 ARG A 23 -13.159 -10.858 -22.799 1.00 12.34 H new ATOM 0 HE ARG A 23 -13.516 -9.065 -24.221 1.00 53.45 H new ATOM 0 HH11 ARG A 23 -12.369 -11.845 -26.071 1.00 34.00 H new ATOM 0 HH12 ARG A 23 -12.573 -11.039 -27.630 1.00 34.00 H new ATOM 0 HH21 ARG A 23 -13.773 -8.035 -26.228 1.00 20.31 H new ATOM 0 HH22 ARG A 23 -13.364 -8.890 -27.718 1.00 20.31 H new