USER MOD reduce.3.24.130724 H: found=0, std=0, add=123, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 120 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 10 CYS SG : rot 176:sc= -2.5 USER MOD Set 1.2: A 13 CYS SG : rot -50:sc= -0.186 USER MOD Set 1.3: A 18 HIS : no HE2:sc= -4.23! X(o=-8.9!,f=-8.7) USER MOD Set 1.4: A 23 CYS SG : rot -107:sc= -1.96 USER MOD Single : A 9 THR OG1 : rot 29:sc= 0.26 USER MOD Single : A 15 LYS NZ :NH3+ 144:sc= -0.401 (180deg=-1.73!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN :FLIP amide:sc= -2! C(o=-2.7!,f=-2!) USER MOD ----------------------------------------------------------------- ATOM 87 N THR A 9 -12.165 -4.659 -1.936 1.00 0.00 N ATOM 88 CA THR A 9 -11.402 -5.476 -2.871 1.00 0.00 C ATOM 89 C THR A 9 -12.150 -6.759 -3.215 1.00 0.00 C ATOM 90 O THR A 9 -12.944 -7.260 -2.419 1.00 0.00 O ATOM 91 CB THR A 9 -10.018 -5.840 -2.300 1.00 0.00 C ATOM 92 OG1 THR A 9 -9.408 -4.681 -1.721 1.00 0.00 O ATOM 93 CG2 THR A 9 -9.116 -6.406 -3.386 1.00 0.00 C ATOM 0 HA THR A 9 -11.269 -4.882 -3.775 1.00 0.00 H new ATOM 0 HB THR A 9 -10.154 -6.601 -1.531 1.00 0.00 H new ATOM 0 HG1 THR A 9 -10.104 -4.073 -1.396 1.00 0.00 H new ATOM 0 HG21 THR A 9 -8.145 -6.655 -2.959 1.00 0.00 H new ATOM 0 HG22 THR A 9 -9.570 -7.304 -3.804 1.00 0.00 H new ATOM 0 HG23 THR A 9 -8.986 -5.664 -4.174 1.00 0.00 H new ATOM 101 N CYS A 10 -11.891 -7.288 -4.407 1.00 0.00 N ATOM 102 CA CYS A 10 -12.539 -8.513 -4.858 1.00 0.00 C ATOM 103 C CYS A 10 -12.319 -9.645 -3.857 1.00 0.00 C ATOM 104 O CYS A 10 -11.194 -10.101 -3.657 1.00 0.00 O ATOM 105 CB CYS A 10 -12.004 -8.922 -6.232 1.00 0.00 C ATOM 106 SG CYS A 10 -12.681 -10.494 -6.855 1.00 0.00 S ATOM 0 H CYS A 10 -11.236 -6.886 -5.078 1.00 0.00 H new ATOM 0 HA CYS A 10 -13.609 -8.321 -4.934 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -12.230 -8.132 -6.948 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -10.918 -9.002 -6.178 1.00 0.00 H new ATOM 0 HG CYS A 10 -12.243 -10.708 -8.060 1.00 0.00 H new ATOM 111 N PHE A 11 -13.403 -10.093 -3.232 1.00 0.00 N ATOM 112 CA PHE A 11 -13.330 -11.170 -2.252 1.00 0.00 C ATOM 113 C PHE A 11 -13.147 -12.519 -2.940 1.00 0.00 C ATOM 114 O PHE A 11 -12.984 -13.547 -2.281 1.00 0.00 O ATOM 115 CB PHE A 11 -14.594 -11.191 -1.390 1.00 0.00 C ATOM 116 CG PHE A 11 -14.539 -12.188 -0.269 1.00 0.00 C ATOM 117 CD1 PHE A 11 -13.570 -12.088 0.717 1.00 0.00 C ATOM 118 CD2 PHE A 11 -15.455 -13.225 -0.200 1.00 0.00 C ATOM 119 CE1 PHE A 11 -13.517 -13.005 1.750 1.00 0.00 C ATOM 120 CE2 PHE A 11 -15.407 -14.145 0.831 1.00 0.00 C ATOM 121 CZ PHE A 11 -14.436 -14.034 1.808 1.00 0.00 C ATOM 0 H PHE A 11 -14.342 -9.727 -3.387 1.00 0.00 H new ATOM 0 HA PHE A 11 -12.466 -10.988 -1.613 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -14.757 -10.197 -0.974 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -15.452 -11.416 -2.023 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -12.849 -11.285 0.678 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -16.216 -13.316 -0.961 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -12.757 -12.917 2.512 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -16.127 -14.949 0.873 1.00 0.00 H new ATOM 0 HZ PHE A 11 -14.396 -14.750 2.615 1.00 0.00 H new ATOM 131 N ARG A 12 -13.176 -12.508 -4.268 1.00 0.00 N ATOM 132 CA ARG A 12 -13.015 -13.731 -5.046 1.00 0.00 C ATOM 133 C ARG A 12 -11.544 -14.127 -5.138 1.00 0.00 C ATOM 134 O ARG A 12 -11.126 -15.137 -4.572 1.00 0.00 O ATOM 135 CB ARG A 12 -13.593 -13.547 -6.450 1.00 0.00 C ATOM 136 CG ARG A 12 -14.006 -14.850 -7.115 1.00 0.00 C ATOM 137 CD ARG A 12 -14.797 -14.600 -8.389 1.00 0.00 C ATOM 138 NE ARG A 12 -15.137 -15.844 -9.075 1.00 0.00 N ATOM 139 CZ ARG A 12 -16.057 -16.697 -8.637 1.00 0.00 C ATOM 140 NH1 ARG A 12 -16.724 -16.441 -7.519 1.00 0.00 N ATOM 141 NH2 ARG A 12 -16.311 -17.808 -9.316 1.00 0.00 N ATOM 0 H ARG A 12 -13.309 -11.666 -4.828 1.00 0.00 H new ATOM 0 HA ARG A 12 -13.557 -14.529 -4.539 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -14.459 -12.888 -6.393 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -12.853 -13.048 -7.076 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -13.118 -15.439 -7.346 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -14.607 -15.439 -6.422 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -15.711 -14.058 -8.148 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -14.216 -13.964 -9.057 1.00 0.00 H new ATOM 0 HE ARG A 12 -14.641 -16.070 -9.937 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -16.531 -15.588 -6.994 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -17.430 -17.097 -7.185 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -15.800 -18.008 -10.176 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -17.017 -18.462 -8.978 1.00 0.00 H new ATOM 155 N CYS A 13 -10.765 -13.326 -5.856 1.00 0.00 N ATOM 156 CA CYS A 13 -9.341 -13.593 -6.024 1.00 0.00 C ATOM 157 C CYS A 13 -8.514 -12.773 -5.038 1.00 0.00 C ATOM 158 O CYS A 13 -7.434 -13.188 -4.622 1.00 0.00 O ATOM 159 CB CYS A 13 -8.907 -13.276 -7.457 1.00 0.00 C ATOM 160 SG CYS A 13 -9.063 -11.518 -7.910 1.00 0.00 S ATOM 0 H CYS A 13 -11.095 -12.486 -6.331 1.00 0.00 H new ATOM 0 HA CYS A 13 -9.169 -14.651 -5.824 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -7.869 -13.583 -7.587 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -9.505 -13.872 -8.147 1.00 0.00 H new ATOM 0 HG CYS A 13 -10.249 -11.092 -7.592 1.00 0.00 H new ATOM 165 N GLY A 14 -9.031 -11.605 -4.668 1.00 0.00 N ATOM 166 CA GLY A 14 -8.328 -10.745 -3.733 1.00 0.00 C ATOM 167 C GLY A 14 -7.532 -9.661 -4.431 1.00 0.00 C ATOM 168 O GLY A 14 -6.415 -9.340 -4.023 1.00 0.00 O ATOM 0 H GLY A 14 -9.924 -11.239 -4.999 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -9.047 -10.285 -3.056 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -7.657 -11.349 -3.122 1.00 0.00 H new ATOM 172 N LYS A 15 -8.105 -9.093 -5.486 1.00 0.00 N ATOM 173 CA LYS A 15 -7.442 -8.038 -6.243 1.00 0.00 C ATOM 174 C LYS A 15 -8.323 -6.796 -6.331 1.00 0.00 C ATOM 175 O LYS A 15 -9.523 -6.874 -6.596 1.00 0.00 O ATOM 176 CB LYS A 15 -7.096 -8.531 -7.650 1.00 0.00 C ATOM 177 CG LYS A 15 -6.018 -9.601 -7.672 1.00 0.00 C ATOM 178 CD LYS A 15 -4.627 -8.990 -7.701 1.00 0.00 C ATOM 179 CE LYS A 15 -4.224 -8.589 -9.112 1.00 0.00 C ATOM 180 NZ LYS A 15 -4.592 -7.178 -9.415 1.00 0.00 N ATOM 0 H LYS A 15 -9.029 -9.346 -5.837 1.00 0.00 H new ATOM 0 HA LYS A 15 -6.522 -7.774 -5.721 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -7.997 -8.925 -8.119 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -6.768 -7.684 -8.252 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -6.118 -10.238 -6.793 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -6.155 -10.239 -8.545 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -4.599 -8.115 -7.051 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.906 -9.705 -7.305 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -3.148 -8.718 -9.233 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -4.707 -9.252 -9.830 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -3.860 -6.750 -10.017 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -5.505 -7.156 -9.912 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.668 -6.641 -8.528 1.00 0.00 H new ATOM 194 N PRO A 16 -7.716 -5.622 -6.105 1.00 0.00 N ATOM 195 CA PRO A 16 -8.426 -4.340 -6.155 1.00 0.00 C ATOM 196 C PRO A 16 -8.842 -3.963 -7.573 1.00 0.00 C ATOM 197 O PRO A 16 -8.531 -4.671 -8.530 1.00 0.00 O ATOM 198 CB PRO A 16 -7.397 -3.343 -5.617 1.00 0.00 C ATOM 199 CG PRO A 16 -6.076 -3.970 -5.902 1.00 0.00 C ATOM 200 CD PRO A 16 -6.288 -5.454 -5.783 1.00 0.00 C ATOM 0 HA PRO A 16 -9.354 -4.366 -5.584 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -7.490 -2.375 -6.109 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -7.532 -3.173 -4.549 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -5.725 -3.705 -6.899 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -5.320 -3.626 -5.196 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -5.652 -6.007 -6.474 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -6.057 -5.814 -4.780 1.00 0.00 H new ATOM 208 N GLY A 17 -9.548 -2.844 -7.699 1.00 0.00 N ATOM 209 CA GLY A 17 -9.996 -2.393 -9.004 1.00 0.00 C ATOM 210 C GLY A 17 -11.357 -2.947 -9.374 1.00 0.00 C ATOM 211 O GLY A 17 -12.198 -2.234 -9.923 1.00 0.00 O ATOM 0 H GLY A 17 -9.818 -2.242 -6.921 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -10.036 -1.304 -9.014 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -9.268 -2.693 -9.758 1.00 0.00 H new ATOM 215 N HIS A 18 -11.576 -4.223 -9.075 1.00 0.00 N ATOM 216 CA HIS A 18 -12.845 -4.874 -9.381 1.00 0.00 C ATOM 217 C HIS A 18 -13.420 -5.552 -8.142 1.00 0.00 C ATOM 218 O HIS A 18 -12.791 -5.570 -7.083 1.00 0.00 O ATOM 219 CB HIS A 18 -12.660 -5.900 -10.499 1.00 0.00 C ATOM 220 CG HIS A 18 -11.830 -7.080 -10.097 1.00 0.00 C ATOM 221 ND1 HIS A 18 -10.456 -7.107 -10.207 1.00 0.00 N ATOM 222 CD2 HIS A 18 -12.188 -8.280 -9.582 1.00 0.00 C ATOM 223 CE1 HIS A 18 -10.004 -8.272 -9.778 1.00 0.00 C ATOM 224 NE2 HIS A 18 -11.035 -9.002 -9.393 1.00 0.00 N ATOM 0 H HIS A 18 -10.891 -4.827 -8.621 1.00 0.00 H new ATOM 0 HA HIS A 18 -13.547 -4.109 -9.713 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -13.639 -6.249 -10.826 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -12.193 -5.412 -11.355 1.00 0.00 H new ATOM 0 HD1 HIS A 18 -9.878 -6.346 -10.564 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -13.193 -8.608 -9.361 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -8.968 -8.576 -9.747 1.00 0.00 H new ATOM 232 N TYR A 19 -14.619 -6.108 -8.280 1.00 0.00 N ATOM 233 CA TYR A 19 -15.280 -6.784 -7.171 1.00 0.00 C ATOM 234 C TYR A 19 -15.510 -8.258 -7.491 1.00 0.00 C ATOM 235 O TYR A 19 -15.235 -8.714 -8.601 1.00 0.00 O ATOM 236 CB TYR A 19 -16.614 -6.106 -6.855 1.00 0.00 C ATOM 237 CG TYR A 19 -17.325 -5.569 -8.076 1.00 0.00 C ATOM 238 CD1 TYR A 19 -16.738 -4.592 -8.872 1.00 0.00 C ATOM 239 CD2 TYR A 19 -18.583 -6.037 -8.435 1.00 0.00 C ATOM 240 CE1 TYR A 19 -17.384 -4.097 -9.988 1.00 0.00 C ATOM 241 CE2 TYR A 19 -19.235 -5.549 -9.551 1.00 0.00 C ATOM 242 CZ TYR A 19 -18.632 -4.579 -10.324 1.00 0.00 C ATOM 243 OH TYR A 19 -19.279 -4.090 -11.436 1.00 0.00 O ATOM 0 H TYR A 19 -15.152 -6.103 -9.149 1.00 0.00 H new ATOM 0 HA TYR A 19 -14.630 -6.717 -6.299 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -17.265 -6.821 -6.351 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -16.439 -5.287 -6.157 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -15.760 -4.214 -8.613 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -19.059 -6.795 -7.831 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -16.914 -3.337 -10.594 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -20.212 -5.925 -9.817 1.00 0.00 H new ATOM 0 HH TYR A 19 -20.147 -4.535 -11.532 1.00 0.00 H new ATOM 253 N ILE A 20 -16.015 -8.998 -6.509 1.00 0.00 N ATOM 254 CA ILE A 20 -16.284 -10.420 -6.686 1.00 0.00 C ATOM 255 C ILE A 20 -17.318 -10.652 -7.782 1.00 0.00 C ATOM 256 O ILE A 20 -17.388 -11.734 -8.366 1.00 0.00 O ATOM 257 CB ILE A 20 -16.783 -11.065 -5.379 1.00 0.00 C ATOM 258 CG1 ILE A 20 -17.055 -12.555 -5.592 1.00 0.00 C ATOM 259 CG2 ILE A 20 -18.035 -10.357 -4.884 1.00 0.00 C ATOM 260 CD1 ILE A 20 -16.784 -13.400 -4.367 1.00 0.00 C ATOM 0 H ILE A 20 -16.246 -8.637 -5.584 1.00 0.00 H new ATOM 0 HA ILE A 20 -15.342 -10.886 -6.975 1.00 0.00 H new ATOM 0 HB ILE A 20 -16.007 -10.962 -4.620 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -18.095 -12.687 -5.892 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -16.438 -12.915 -6.415 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -18.376 -10.824 -3.960 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -17.810 -9.307 -4.698 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -18.818 -10.432 -5.639 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -16.998 -14.445 -4.591 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -15.738 -13.298 -4.079 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -17.420 -13.067 -3.547 1.00 0.00 H new ATOM 272 N LYS A 21 -18.120 -9.629 -8.057 1.00 0.00 N ATOM 273 CA LYS A 21 -19.150 -9.719 -9.085 1.00 0.00 C ATOM 274 C LYS A 21 -18.576 -9.394 -10.460 1.00 0.00 C ATOM 275 O LYS A 21 -18.972 -9.985 -11.464 1.00 0.00 O ATOM 276 CB LYS A 21 -20.304 -8.766 -8.765 1.00 0.00 C ATOM 277 CG LYS A 21 -20.567 -8.608 -7.277 1.00 0.00 C ATOM 278 CD LYS A 21 -21.042 -9.909 -6.653 1.00 0.00 C ATOM 279 CE LYS A 21 -21.113 -9.806 -5.137 1.00 0.00 C ATOM 280 NZ LYS A 21 -22.311 -9.044 -4.688 1.00 0.00 N ATOM 0 H LYS A 21 -18.076 -8.727 -7.582 1.00 0.00 H new ATOM 0 HA LYS A 21 -19.525 -10.742 -9.099 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -20.086 -7.788 -9.193 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -21.210 -9.130 -9.249 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -19.656 -8.276 -6.779 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -21.317 -7.833 -7.120 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -22.025 -10.166 -7.048 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -20.365 -10.716 -6.933 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -21.137 -10.807 -4.706 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -20.212 -9.319 -4.764 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -22.323 -8.996 -3.649 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -22.276 -8.081 -5.078 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -23.172 -9.522 -5.022 1.00 0.00 H new ATOM 294 N ASN A 22 -17.639 -8.452 -10.498 1.00 0.00 N ATOM 295 CA ASN A 22 -17.010 -8.050 -11.750 1.00 0.00 C ATOM 296 C ASN A 22 -15.631 -8.687 -11.896 1.00 0.00 C ATOM 297 O ASN A 22 -14.813 -8.245 -12.703 1.00 0.00 O ATOM 298 CB ASN A 22 -16.889 -6.526 -11.818 1.00 0.00 C ATOM 299 CG ASN A 22 -15.968 -6.068 -12.933 1.00 0.00 C ATOM 300 OD1 ASN A 22 -14.971 -5.264 -12.583 1.00 0.00 O flip ATOM 301 ND2 ASN A 22 -16.151 -6.434 -14.094 1.00 0.00 N flip ATOM 0 H ASN A 22 -17.299 -7.953 -9.676 1.00 0.00 H new ATOM 0 HA ASN A 22 -17.639 -8.395 -12.570 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -17.878 -6.092 -11.966 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -16.516 -6.151 -10.865 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -16.931 -7.053 -14.317 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -15.523 -6.119 -14.833 1.00 0.00 H new ATOM 308 N CYS A 23 -15.381 -9.729 -11.110 1.00 0.00 N ATOM 309 CA CYS A 23 -14.103 -10.429 -11.150 1.00 0.00 C ATOM 310 C CYS A 23 -13.933 -11.175 -12.470 1.00 0.00 C ATOM 311 O CYS A 23 -14.841 -11.854 -12.950 1.00 0.00 O ATOM 312 CB CYS A 23 -13.997 -11.409 -9.980 1.00 0.00 C ATOM 313 SG CYS A 23 -12.409 -12.297 -9.895 1.00 0.00 S ATOM 0 H CYS A 23 -16.048 -10.107 -10.437 1.00 0.00 H new ATOM 0 HA CYS A 23 -13.308 -9.688 -11.067 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -14.146 -10.863 -9.048 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -14.805 -12.137 -10.056 1.00 0.00 H new ATOM 0 HG CYS A 23 -12.584 -13.534 -10.253 1.00 0.00 H new ATOM 318 N PRO A 24 -12.741 -11.048 -13.072 1.00 0.00 N ATOM 319 CA PRO A 24 -12.422 -11.704 -14.344 1.00 0.00 C ATOM 320 C PRO A 24 -12.299 -13.217 -14.201 1.00 0.00 C ATOM 321 O PRO A 24 -12.841 -13.974 -15.007 1.00 0.00 O ATOM 322 CB PRO A 24 -11.074 -11.091 -14.731 1.00 0.00 C ATOM 323 CG PRO A 24 -10.466 -10.667 -13.439 1.00 0.00 C ATOM 324 CD PRO A 24 -11.612 -10.255 -12.557 1.00 0.00 C ATOM 0 HA PRO A 24 -13.204 -11.552 -15.088 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -10.443 -11.815 -15.247 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -11.203 -10.244 -15.405 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -9.900 -11.482 -12.988 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -9.771 -9.840 -13.587 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -11.411 -10.475 -11.508 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -11.808 -9.185 -12.626 1.00 0.00 H new