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 173:sc= -3.06 USER MOD Set 1.2: A 13 CYS SG : rot -49:sc= -0.428 USER MOD Set 1.3: A 18 HIS : no HE2:sc= -4.44! K(o=-8.7!,f=-10) USER MOD Set 1.4: A 23 CYS SG : rot 63:sc= -0.82 USER MOD Single : A 9 THR OG1 : rot 31:sc= 0.176 USER MOD Single : A 15 LYS NZ :NH3+ 141:sc= -0.637 (180deg=-2.19!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ -124:sc= -0.0391 (180deg=-0.943) USER MOD Single : A 22 ASN : amide:sc= -1.35! C(o=-1.4!,f=-1.4!) USER MOD ----------------------------------------------------------------- ATOM 87 N THR A 9 -12.239 -4.713 -1.989 1.00 0.00 N ATOM 88 CA THR A 9 -11.468 -5.518 -2.928 1.00 0.00 C ATOM 89 C THR A 9 -12.205 -6.805 -3.282 1.00 0.00 C ATOM 90 O THR A 9 -13.002 -7.313 -2.493 1.00 0.00 O ATOM 91 CB THR A 9 -10.082 -5.874 -2.357 1.00 0.00 C ATOM 92 OG1 THR A 9 -9.438 -4.695 -1.864 1.00 0.00 O ATOM 93 CG2 THR A 9 -9.211 -6.528 -3.419 1.00 0.00 C ATOM 0 HA THR A 9 -11.338 -4.917 -3.828 1.00 0.00 H new ATOM 0 HB THR A 9 -10.221 -6.580 -1.539 1.00 0.00 H new ATOM 0 HG1 THR A 9 -10.114 -4.064 -1.541 1.00 0.00 H new ATOM 0 HG21 THR A 9 -8.238 -6.770 -2.993 1.00 0.00 H new ATOM 0 HG22 THR A 9 -9.691 -7.441 -3.771 1.00 0.00 H new ATOM 0 HG23 THR A 9 -9.080 -5.842 -4.255 1.00 0.00 H new ATOM 101 N CYS A 10 -11.933 -7.329 -4.472 1.00 0.00 N ATOM 102 CA CYS A 10 -12.570 -8.557 -4.932 1.00 0.00 C ATOM 103 C CYS A 10 -12.368 -9.684 -3.923 1.00 0.00 C ATOM 104 O CYS A 10 -11.249 -10.155 -3.718 1.00 0.00 O ATOM 105 CB CYS A 10 -12.008 -8.970 -6.293 1.00 0.00 C ATOM 106 SG CYS A 10 -12.659 -10.552 -6.919 1.00 0.00 S ATOM 0 H CYS A 10 -11.275 -6.922 -5.136 1.00 0.00 H new ATOM 0 HA CYS A 10 -13.639 -8.367 -5.031 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -12.229 -8.187 -7.018 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -10.923 -9.040 -6.220 1.00 0.00 H new ATOM 0 HG CYS A 10 -12.236 -10.745 -8.133 1.00 0.00 H new ATOM 111 N PHE A 11 -13.459 -10.113 -3.297 1.00 0.00 N ATOM 112 CA PHE A 11 -13.403 -11.184 -2.309 1.00 0.00 C ATOM 113 C PHE A 11 -13.213 -12.538 -2.986 1.00 0.00 C ATOM 114 O PHE A 11 -13.084 -13.565 -2.318 1.00 0.00 O ATOM 115 CB PHE A 11 -14.679 -11.197 -1.465 1.00 0.00 C ATOM 116 CG PHE A 11 -14.719 -12.307 -0.454 1.00 0.00 C ATOM 117 CD1 PHE A 11 -13.704 -12.449 0.478 1.00 0.00 C ATOM 118 CD2 PHE A 11 -15.771 -13.208 -0.436 1.00 0.00 C ATOM 119 CE1 PHE A 11 -13.737 -13.470 1.409 1.00 0.00 C ATOM 120 CE2 PHE A 11 -15.810 -14.231 0.493 1.00 0.00 C ATOM 121 CZ PHE A 11 -14.793 -14.361 1.417 1.00 0.00 C ATOM 0 H PHE A 11 -14.393 -9.735 -3.457 1.00 0.00 H new ATOM 0 HA PHE A 11 -12.548 -10.999 -1.658 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -14.772 -10.242 -0.948 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -15.541 -11.287 -2.126 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -12.877 -11.754 0.477 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -16.570 -13.110 -1.156 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -12.939 -13.571 2.129 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -16.635 -14.928 0.496 1.00 0.00 H new ATOM 0 HZ PHE A 11 -14.823 -15.158 2.145 1.00 0.00 H new ATOM 131 N ARG A 12 -13.198 -12.532 -4.314 1.00 0.00 N ATOM 132 CA ARG A 12 -13.026 -13.759 -5.082 1.00 0.00 C ATOM 133 C ARG A 12 -11.553 -14.147 -5.166 1.00 0.00 C ATOM 134 O ARG A 12 -11.127 -15.143 -4.581 1.00 0.00 O ATOM 135 CB ARG A 12 -13.600 -13.590 -6.490 1.00 0.00 C ATOM 136 CG ARG A 12 -14.029 -14.898 -7.135 1.00 0.00 C ATOM 137 CD ARG A 12 -14.967 -14.660 -8.308 1.00 0.00 C ATOM 138 NE ARG A 12 -15.772 -15.839 -8.613 1.00 0.00 N ATOM 139 CZ ARG A 12 -16.960 -15.785 -9.205 1.00 0.00 C ATOM 140 NH1 ARG A 12 -17.477 -14.615 -9.556 1.00 0.00 N ATOM 141 NH2 ARG A 12 -17.633 -16.902 -9.449 1.00 0.00 N ATOM 0 H ARG A 12 -13.303 -11.691 -4.881 1.00 0.00 H new ATOM 0 HA ARG A 12 -13.565 -14.556 -4.570 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -14.458 -12.919 -6.445 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -12.853 -13.111 -7.123 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -13.149 -15.442 -7.477 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -14.524 -15.525 -6.394 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -15.625 -13.821 -8.082 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -14.385 -14.381 -9.187 1.00 0.00 H new ATOM 0 HE ARG A 12 -15.402 -16.755 -8.358 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -16.962 -13.754 -9.372 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -18.389 -14.576 -10.010 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -17.238 -17.804 -9.182 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -18.545 -16.859 -9.904 1.00 0.00 H new ATOM 155 N CYS A 13 -10.778 -13.353 -5.898 1.00 0.00 N ATOM 156 CA CYS A 13 -9.353 -13.612 -6.060 1.00 0.00 C ATOM 157 C CYS A 13 -8.535 -12.795 -5.064 1.00 0.00 C ATOM 158 O CYS A 13 -7.446 -13.200 -4.658 1.00 0.00 O ATOM 159 CB CYS A 13 -8.912 -13.285 -7.488 1.00 0.00 C ATOM 160 SG CYS A 13 -9.031 -11.519 -7.916 1.00 0.00 S ATOM 0 H CYS A 13 -11.114 -12.524 -6.389 1.00 0.00 H new ATOM 0 HA CYS A 13 -9.178 -14.670 -5.866 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -7.881 -13.612 -7.622 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -9.522 -13.859 -8.186 1.00 0.00 H new ATOM 0 HG CYS A 13 -10.205 -11.070 -7.584 1.00 0.00 H new ATOM 165 N GLY A 14 -9.068 -11.641 -4.674 1.00 0.00 N ATOM 166 CA GLY A 14 -8.375 -10.785 -3.729 1.00 0.00 C ATOM 167 C GLY A 14 -7.569 -9.699 -4.414 1.00 0.00 C ATOM 168 O GLY A 14 -6.459 -9.378 -3.990 1.00 0.00 O ATOM 0 H GLY A 14 -9.968 -11.284 -4.996 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -9.102 -10.326 -3.059 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -7.712 -11.392 -3.113 1.00 0.00 H new ATOM 172 N LYS A 15 -8.128 -9.131 -5.477 1.00 0.00 N ATOM 173 CA LYS A 15 -7.455 -8.074 -6.223 1.00 0.00 C ATOM 174 C LYS A 15 -8.338 -6.835 -6.328 1.00 0.00 C ATOM 175 O LYS A 15 -9.532 -6.916 -6.619 1.00 0.00 O ATOM 176 CB LYS A 15 -7.084 -8.568 -7.623 1.00 0.00 C ATOM 177 CG LYS A 15 -5.971 -9.601 -7.628 1.00 0.00 C ATOM 178 CD LYS A 15 -4.603 -8.948 -7.729 1.00 0.00 C ATOM 179 CE LYS A 15 -4.286 -8.537 -9.159 1.00 0.00 C ATOM 180 NZ LYS A 15 -4.722 -7.142 -9.446 1.00 0.00 N ATOM 0 H LYS A 15 -9.046 -9.385 -5.842 1.00 0.00 H new ATOM 0 HA LYS A 15 -6.546 -7.806 -5.685 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -7.968 -8.997 -8.094 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -6.780 -7.716 -8.231 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -6.024 -10.198 -6.717 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -6.112 -10.284 -8.466 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -4.568 -8.072 -7.081 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.841 -9.640 -7.371 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -3.214 -8.625 -9.333 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -4.778 -9.221 -9.851 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -4.012 -6.672 -10.043 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -5.636 -7.159 -9.943 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.823 -6.619 -8.553 1.00 0.00 H new ATOM 194 N PRO A 16 -7.740 -5.659 -6.087 1.00 0.00 N ATOM 195 CA PRO A 16 -8.453 -4.380 -6.150 1.00 0.00 C ATOM 196 C PRO A 16 -8.841 -4.002 -7.576 1.00 0.00 C ATOM 197 O PRO A 16 -8.512 -4.710 -8.527 1.00 0.00 O ATOM 198 CB PRO A 16 -7.439 -3.380 -5.589 1.00 0.00 C ATOM 199 CG PRO A 16 -6.111 -4.002 -5.847 1.00 0.00 C ATOM 200 CD PRO A 16 -6.320 -5.487 -5.735 1.00 0.00 C ATOM 0 HA PRO A 16 -9.393 -4.410 -5.598 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -7.525 -2.411 -6.081 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -7.597 -3.212 -4.524 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -5.740 -3.734 -6.836 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -5.371 -3.656 -5.125 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -5.668 -6.037 -6.414 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -6.109 -5.848 -4.728 1.00 0.00 H new ATOM 208 N GLY A 17 -9.541 -2.881 -7.716 1.00 0.00 N ATOM 209 CA GLY A 17 -9.962 -2.428 -9.030 1.00 0.00 C ATOM 210 C GLY A 17 -11.313 -2.986 -9.430 1.00 0.00 C ATOM 211 O GLY A 17 -12.135 -2.281 -10.017 1.00 0.00 O ATOM 0 H GLY A 17 -9.824 -2.278 -6.944 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -10.005 -1.339 -9.039 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -9.217 -2.724 -9.769 1.00 0.00 H new ATOM 215 N HIS A 18 -11.545 -4.256 -9.113 1.00 0.00 N ATOM 216 CA HIS A 18 -12.807 -4.908 -9.445 1.00 0.00 C ATOM 217 C HIS A 18 -13.414 -5.574 -8.214 1.00 0.00 C ATOM 218 O HIS A 18 -12.811 -5.584 -7.140 1.00 0.00 O ATOM 219 CB HIS A 18 -12.595 -5.945 -10.548 1.00 0.00 C ATOM 220 CG HIS A 18 -11.776 -7.122 -10.115 1.00 0.00 C ATOM 221 ND1 HIS A 18 -10.403 -7.167 -10.234 1.00 0.00 N ATOM 222 CD2 HIS A 18 -12.143 -8.300 -9.559 1.00 0.00 C ATOM 223 CE1 HIS A 18 -9.961 -8.323 -9.771 1.00 0.00 C ATOM 224 NE2 HIS A 18 -10.997 -9.029 -9.355 1.00 0.00 N ATOM 0 H HIS A 18 -10.876 -4.854 -8.627 1.00 0.00 H new ATOM 0 HA HIS A 18 -13.499 -4.145 -9.802 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -13.566 -6.297 -10.896 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -12.107 -5.466 -11.397 1.00 0.00 H new ATOM 0 HD1 HIS A 18 -9.820 -6.424 -10.619 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -13.150 -8.609 -9.320 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -8.928 -8.637 -9.738 1.00 0.00 H new ATOM 232 N TYR A 19 -14.610 -6.129 -8.377 1.00 0.00 N ATOM 233 CA TYR A 19 -15.300 -6.794 -7.278 1.00 0.00 C ATOM 234 C TYR A 19 -15.518 -8.272 -7.587 1.00 0.00 C ATOM 235 O TYR A 19 -15.341 -8.713 -8.723 1.00 0.00 O ATOM 236 CB TYR A 19 -16.644 -6.115 -7.006 1.00 0.00 C ATOM 237 CG TYR A 19 -17.255 -5.469 -8.229 1.00 0.00 C ATOM 238 CD1 TYR A 19 -16.590 -4.456 -8.909 1.00 0.00 C ATOM 239 CD2 TYR A 19 -18.497 -5.871 -8.704 1.00 0.00 C ATOM 240 CE1 TYR A 19 -17.144 -3.863 -10.027 1.00 0.00 C ATOM 241 CE2 TYR A 19 -19.058 -5.284 -9.821 1.00 0.00 C ATOM 242 CZ TYR A 19 -18.378 -4.281 -10.479 1.00 0.00 C ATOM 243 OH TYR A 19 -18.935 -3.693 -11.592 1.00 0.00 O ATOM 0 H TYR A 19 -15.122 -6.132 -9.259 1.00 0.00 H new ATOM 0 HA TYR A 19 -14.674 -6.715 -6.389 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -17.341 -6.853 -6.609 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -16.509 -5.357 -6.234 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -15.623 -4.127 -8.557 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -19.033 -6.656 -8.191 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -16.614 -3.077 -10.544 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -20.024 -5.609 -10.177 1.00 0.00 H new ATOM 0 HH TYR A 19 -19.805 -4.103 -11.778 1.00 0.00 H new ATOM 253 N ILE A 20 -15.905 -9.032 -6.568 1.00 0.00 N ATOM 254 CA ILE A 20 -16.149 -10.460 -6.730 1.00 0.00 C ATOM 255 C ILE A 20 -17.191 -10.720 -7.813 1.00 0.00 C ATOM 256 O ILE A 20 -17.196 -11.777 -8.443 1.00 0.00 O ATOM 257 CB ILE A 20 -16.623 -11.103 -5.413 1.00 0.00 C ATOM 258 CG1 ILE A 20 -17.003 -12.567 -5.643 1.00 0.00 C ATOM 259 CG2 ILE A 20 -17.801 -10.328 -4.839 1.00 0.00 C ATOM 260 CD1 ILE A 20 -16.744 -13.453 -4.445 1.00 0.00 C ATOM 0 H ILE A 20 -16.056 -8.683 -5.622 1.00 0.00 H new ATOM 0 HA ILE A 20 -15.201 -10.911 -7.025 1.00 0.00 H new ATOM 0 HB ILE A 20 -15.805 -11.068 -4.694 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -18.060 -12.623 -5.905 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -16.443 -12.950 -6.496 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -18.125 -10.794 -3.909 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -17.499 -9.299 -4.643 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -18.624 -10.335 -5.554 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -17.037 -14.477 -4.679 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -15.683 -13.427 -4.196 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -17.325 -13.095 -3.595 1.00 0.00 H new ATOM 272 N LYS A 21 -18.070 -9.747 -8.026 1.00 0.00 N ATOM 273 CA LYS A 21 -19.115 -9.868 -9.036 1.00 0.00 C ATOM 274 C LYS A 21 -18.578 -9.516 -10.419 1.00 0.00 C ATOM 275 O LYS A 21 -18.998 -10.091 -11.423 1.00 0.00 O ATOM 276 CB LYS A 21 -20.296 -8.957 -8.689 1.00 0.00 C ATOM 277 CG LYS A 21 -20.477 -8.739 -7.197 1.00 0.00 C ATOM 278 CD LYS A 21 -21.773 -8.005 -6.894 1.00 0.00 C ATOM 279 CE LYS A 21 -22.934 -8.972 -6.719 1.00 0.00 C ATOM 280 NZ LYS A 21 -23.629 -9.242 -8.008 1.00 0.00 N ATOM 0 H LYS A 21 -18.080 -8.866 -7.513 1.00 0.00 H new ATOM 0 HA LYS A 21 -19.454 -10.904 -9.050 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -20.154 -7.991 -9.174 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -21.210 -9.388 -9.098 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -20.474 -9.701 -6.685 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -19.635 -8.168 -6.807 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -21.653 -7.411 -5.988 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -21.996 -7.310 -7.703 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -22.566 -9.909 -6.301 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -23.645 -8.561 -6.002 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -24.639 -9.015 -7.912 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -23.212 -8.654 -8.757 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -23.522 -10.246 -8.256 1.00 0.00 H new ATOM 294 N ASN A 22 -17.647 -8.569 -10.465 1.00 0.00 N ATOM 295 CA ASN A 22 -17.052 -8.141 -11.726 1.00 0.00 C ATOM 296 C ASN A 22 -15.655 -8.731 -11.896 1.00 0.00 C ATOM 297 O ASN A 22 -14.861 -8.251 -12.705 1.00 0.00 O ATOM 298 CB ASN A 22 -16.985 -6.614 -11.790 1.00 0.00 C ATOM 299 CG ASN A 22 -16.220 -6.120 -13.003 1.00 0.00 C ATOM 300 OD1 ASN A 22 -16.517 -6.501 -14.136 1.00 0.00 O ATOM 301 ND2 ASN A 22 -15.229 -5.268 -12.770 1.00 0.00 N ATOM 0 H ASN A 22 -17.288 -8.083 -9.643 1.00 0.00 H new ATOM 0 HA ASN A 22 -17.682 -8.504 -12.538 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -17.997 -6.209 -11.812 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -16.510 -6.235 -10.885 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -14.678 -4.902 -13.546 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -15.018 -4.980 -11.815 1.00 0.00 H new ATOM 308 N CYS A 23 -15.363 -9.775 -11.128 1.00 0.00 N ATOM 309 CA CYS A 23 -14.062 -10.432 -11.192 1.00 0.00 C ATOM 310 C CYS A 23 -13.858 -11.101 -12.548 1.00 0.00 C ATOM 311 O CYS A 23 -14.743 -11.774 -13.076 1.00 0.00 O ATOM 312 CB CYS A 23 -13.936 -11.469 -10.074 1.00 0.00 C ATOM 313 SG CYS A 23 -12.312 -12.292 -10.005 1.00 0.00 S ATOM 0 H CYS A 23 -16.009 -10.185 -10.454 1.00 0.00 H new ATOM 0 HA CYS A 23 -13.291 -9.672 -11.062 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -14.126 -10.982 -9.118 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -14.710 -12.225 -10.205 1.00 0.00 H new ATOM 0 HG CYS A 23 -11.391 -11.413 -9.743 1.00 0.00 H new ATOM 318 N PRO A 24 -12.662 -10.913 -13.126 1.00 0.00 N ATOM 319 CA PRO A 24 -12.312 -11.491 -14.427 1.00 0.00 C ATOM 320 C PRO A 24 -12.153 -13.006 -14.365 1.00 0.00 C ATOM 321 O PRO A 24 -12.569 -13.723 -15.276 1.00 0.00 O ATOM 322 CB PRO A 24 -10.975 -10.826 -14.762 1.00 0.00 C ATOM 323 CG PRO A 24 -10.393 -10.458 -13.441 1.00 0.00 C ATOM 324 CD PRO A 24 -11.560 -10.122 -12.554 1.00 0.00 C ATOM 0 HA PRO A 24 -13.089 -11.318 -15.172 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -10.320 -11.506 -15.307 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -11.117 -9.947 -15.391 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -9.813 -11.282 -13.027 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -9.717 -9.608 -13.535 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -11.367 -10.393 -11.516 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -11.782 -9.055 -12.568 1.00 0.00 H new