USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=7 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 13 CYS SG : rot 148:sc= 1.3 USER MOD Set 1.2: A 16 CYS SG : rot -47:sc= 0.273 USER MOD Set 1.3: A 20 HIS : no HD1:sc= -1.53 X(o=-0.31,f=-0.77) USER MOD Set 1.4: A 25 CYS SG : rot -120:sc= -0.359 USER MOD Single : A 12 SER OG : rot -23:sc= 0.0512! USER MOD Single : A 17 LYS NZ :NH3+ 164:sc=-0.00117 (180deg=-0.278) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 42 N VAL A 11 -10.706 -1.844 -0.885 1.00 0.00 N ATOM 43 CA VAL A 11 -9.861 -1.116 -1.827 1.00 0.00 C ATOM 44 C VAL A 11 -10.687 -0.533 -2.954 1.00 0.00 C ATOM 45 O VAL A 11 -11.485 -1.224 -3.589 1.00 0.00 O ATOM 46 CB VAL A 11 -8.787 -2.039 -2.402 1.00 0.00 C ATOM 47 CG1 VAL A 11 -9.445 -3.239 -3.084 1.00 0.00 C ATOM 48 CG2 VAL A 11 -7.949 -1.269 -3.427 1.00 0.00 C ATOM 0 HA VAL A 11 -9.381 -0.300 -1.286 1.00 0.00 H new ATOM 0 HB VAL A 11 -8.146 -2.391 -1.594 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -8.675 -3.893 -3.492 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -10.041 -3.790 -2.356 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -10.090 -2.891 -3.891 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -7.183 -1.926 -3.838 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -8.593 -0.915 -4.232 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -7.474 -0.416 -2.942 1.00 0.00 H new ATOM 58 N SER A 12 -10.477 0.751 -3.199 1.00 0.00 N ATOM 59 CA SER A 12 -11.188 1.446 -4.256 1.00 0.00 C ATOM 60 C SER A 12 -10.447 2.711 -4.649 1.00 0.00 C ATOM 61 O SER A 12 -10.216 3.600 -3.830 1.00 0.00 O ATOM 62 CB SER A 12 -12.600 1.806 -3.813 1.00 0.00 C ATOM 63 OG SER A 12 -13.228 0.659 -3.255 1.00 0.00 O ATOM 0 H SER A 12 -9.819 1.332 -2.679 1.00 0.00 H new ATOM 0 HA SER A 12 -11.246 0.778 -5.115 1.00 0.00 H new ATOM 0 HB2 SER A 12 -12.568 2.610 -3.078 1.00 0.00 H new ATOM 0 HB3 SER A 12 -13.177 2.173 -4.662 1.00 0.00 H new ATOM 0 HG SER A 12 -12.793 -0.150 -3.596 1.00 0.00 H new ATOM 69 N CYS A 13 -10.085 2.775 -5.914 1.00 0.00 N ATOM 70 CA CYS A 13 -9.368 3.925 -6.448 1.00 0.00 C ATOM 71 C CYS A 13 -10.339 5.074 -6.709 1.00 0.00 C ATOM 72 O CYS A 13 -11.540 4.854 -6.866 1.00 0.00 O ATOM 73 CB CYS A 13 -8.660 3.527 -7.746 1.00 0.00 C ATOM 74 SG CYS A 13 -7.905 4.982 -8.509 1.00 0.00 S ATOM 0 H CYS A 13 -10.275 2.042 -6.598 1.00 0.00 H new ATOM 0 HA CYS A 13 -8.626 4.256 -5.721 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -7.896 2.777 -7.538 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -9.373 3.074 -8.435 1.00 0.00 H new ATOM 0 HG CYS A 13 -6.818 4.632 -9.130 1.00 0.00 H new ATOM 79 N ARG A 14 -9.819 6.305 -6.748 1.00 0.00 N ATOM 80 CA ARG A 14 -10.662 7.487 -6.985 1.00 0.00 C ATOM 81 C ARG A 14 -10.331 8.119 -8.332 1.00 0.00 C ATOM 82 O ARG A 14 -11.045 9.001 -8.809 1.00 0.00 O ATOM 83 CB ARG A 14 -10.456 8.515 -5.864 1.00 0.00 C ATOM 84 CG ARG A 14 -9.067 9.156 -5.978 1.00 0.00 C ATOM 85 CD ARG A 14 -8.783 9.995 -4.729 1.00 0.00 C ATOM 86 NE ARG A 14 -9.594 11.208 -4.741 1.00 0.00 N ATOM 87 CZ ARG A 14 -9.816 11.896 -3.626 1.00 0.00 C ATOM 88 NH1 ARG A 14 -9.308 11.491 -2.496 1.00 0.00 N ATOM 89 NH2 ARG A 14 -10.546 12.978 -3.663 1.00 0.00 N ATOM 0 H ARG A 14 -8.828 6.511 -6.620 1.00 0.00 H new ATOM 0 HA ARG A 14 -11.705 7.170 -6.994 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -11.225 9.285 -5.922 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -10.562 8.031 -4.893 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -8.307 8.383 -6.089 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -9.017 9.783 -6.868 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -9.000 9.412 -3.834 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -7.725 10.256 -4.690 1.00 0.00 H new ATOM 0 HE ARG A 14 -9.997 11.533 -5.620 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -8.739 10.645 -2.467 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -9.479 12.020 -1.641 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -10.945 13.294 -4.547 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -10.717 13.507 -2.808 1.00 0.00 H new ATOM 103 N ILE A 15 -9.241 7.662 -8.937 1.00 0.00 N ATOM 104 CA ILE A 15 -8.810 8.184 -10.229 1.00 0.00 C ATOM 105 C ILE A 15 -9.447 7.388 -11.362 1.00 0.00 C ATOM 106 O ILE A 15 -9.780 7.940 -12.411 1.00 0.00 O ATOM 107 CB ILE A 15 -7.286 8.094 -10.340 1.00 0.00 C ATOM 108 CG1 ILE A 15 -6.639 8.840 -9.166 1.00 0.00 C ATOM 109 CG2 ILE A 15 -6.831 8.725 -11.656 1.00 0.00 C ATOM 110 CD1 ILE A 15 -5.170 8.431 -9.052 1.00 0.00 C ATOM 0 H ILE A 15 -8.640 6.932 -8.555 1.00 0.00 H new ATOM 0 HA ILE A 15 -9.123 9.225 -10.307 1.00 0.00 H new ATOM 0 HB ILE A 15 -6.984 7.047 -10.315 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -6.717 9.917 -9.317 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -7.165 8.609 -8.240 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -5.746 8.661 -11.734 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -7.287 8.194 -12.491 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -7.135 9.771 -11.682 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -4.709 8.960 -8.218 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -5.104 7.357 -8.881 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -4.649 8.684 -9.975 1.00 0.00 H new ATOM 122 N CYS A 16 -9.608 6.083 -11.144 1.00 0.00 N ATOM 123 CA CYS A 16 -10.201 5.203 -12.154 1.00 0.00 C ATOM 124 C CYS A 16 -11.146 4.183 -11.514 1.00 0.00 C ATOM 125 O CYS A 16 -11.945 3.555 -12.208 1.00 0.00 O ATOM 126 CB CYS A 16 -9.089 4.478 -12.911 1.00 0.00 C ATOM 127 SG CYS A 16 -8.399 3.169 -11.871 1.00 0.00 S ATOM 0 H CYS A 16 -9.338 5.612 -10.281 1.00 0.00 H new ATOM 0 HA CYS A 16 -10.783 5.813 -12.845 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -9.482 4.053 -13.835 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.307 5.183 -13.192 1.00 0.00 H new ATOM 0 HG CYS A 16 -8.172 3.636 -10.679 1.00 0.00 H new ATOM 132 N LYS A 17 -11.056 4.021 -10.193 1.00 0.00 N ATOM 133 CA LYS A 17 -11.917 3.077 -9.490 1.00 0.00 C ATOM 134 C LYS A 17 -11.686 1.656 -9.992 1.00 0.00 C ATOM 135 O LYS A 17 -12.634 0.934 -10.300 1.00 0.00 O ATOM 136 CB LYS A 17 -13.384 3.464 -9.684 1.00 0.00 C ATOM 137 CG LYS A 17 -13.552 4.970 -9.467 1.00 0.00 C ATOM 138 CD LYS A 17 -15.020 5.353 -9.658 1.00 0.00 C ATOM 139 CE LYS A 17 -15.260 6.758 -9.099 1.00 0.00 C ATOM 140 NZ LYS A 17 -14.356 7.724 -9.784 1.00 0.00 N ATOM 0 H LYS A 17 -10.402 4.527 -9.596 1.00 0.00 H new ATOM 0 HA LYS A 17 -11.671 3.113 -8.429 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -13.712 3.192 -10.687 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -14.011 2.913 -8.983 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -13.222 5.243 -8.465 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -12.927 5.521 -10.170 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -15.280 5.322 -10.716 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -15.663 4.634 -9.151 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -16.300 7.048 -9.248 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -15.076 6.770 -8.025 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -14.692 8.694 -9.615 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -13.391 7.622 -9.410 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -14.353 7.532 -10.806 1.00 0.00 H new ATOM 154 N GLY A 18 -10.418 1.260 -10.064 1.00 0.00 N ATOM 155 CA GLY A 18 -10.061 -0.082 -10.522 1.00 0.00 C ATOM 156 C GLY A 18 -9.913 -1.032 -9.338 1.00 0.00 C ATOM 157 O GLY A 18 -10.817 -1.154 -8.512 1.00 0.00 O ATOM 0 H GLY A 18 -9.622 1.846 -9.812 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -10.827 -0.456 -11.202 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -9.128 -0.044 -11.084 1.00 0.00 H new ATOM 161 N ASP A 19 -8.764 -1.704 -9.263 1.00 0.00 N ATOM 162 CA ASP A 19 -8.491 -2.649 -8.177 1.00 0.00 C ATOM 163 C ASP A 19 -7.150 -2.334 -7.521 1.00 0.00 C ATOM 164 O ASP A 19 -6.208 -3.123 -7.601 1.00 0.00 O ATOM 165 CB ASP A 19 -8.468 -4.072 -8.736 1.00 0.00 C ATOM 166 CG ASP A 19 -7.296 -4.239 -9.699 1.00 0.00 C ATOM 167 OD1 ASP A 19 -7.071 -3.337 -10.489 1.00 0.00 O ATOM 168 OD2 ASP A 19 -6.640 -5.265 -9.630 1.00 0.00 O ATOM 0 H ASP A 19 -8.007 -1.612 -9.940 1.00 0.00 H new ATOM 0 HA ASP A 19 -9.276 -2.561 -7.426 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -8.383 -4.790 -7.920 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -9.405 -4.284 -9.251 1.00 0.00 H new ATOM 173 N HIS A 20 -7.070 -1.176 -6.871 1.00 0.00 N ATOM 174 CA HIS A 20 -5.843 -0.767 -6.207 1.00 0.00 C ATOM 175 C HIS A 20 -6.040 0.583 -5.529 1.00 0.00 C ATOM 176 O HIS A 20 -6.856 1.395 -5.962 1.00 0.00 O ATOM 177 CB HIS A 20 -4.704 -0.664 -7.226 1.00 0.00 C ATOM 178 CG HIS A 20 -5.194 0.061 -8.448 1.00 0.00 C ATOM 179 ND1 HIS A 20 -5.282 -0.551 -9.688 1.00 0.00 N ATOM 180 CD2 HIS A 20 -5.626 1.350 -8.634 1.00 0.00 C ATOM 181 CE1 HIS A 20 -5.751 0.362 -10.558 1.00 0.00 C ATOM 182 NE2 HIS A 20 -5.978 1.540 -9.967 1.00 0.00 N ATOM 0 H HIS A 20 -7.838 -0.509 -6.792 1.00 0.00 H new ATOM 0 HA HIS A 20 -5.588 -1.514 -5.455 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -3.857 -0.134 -6.790 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -4.352 -1.659 -7.497 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -5.684 2.103 -7.862 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -5.923 0.167 -11.606 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -6.332 2.393 -10.400 1.00 0.00 H new ATOM 189 N TRP A 21 -5.286 0.815 -4.468 1.00 0.00 N ATOM 190 CA TRP A 21 -5.378 2.074 -3.739 1.00 0.00 C ATOM 191 C TRP A 21 -4.887 3.225 -4.613 1.00 0.00 C ATOM 192 O TRP A 21 -4.017 3.043 -5.464 1.00 0.00 O ATOM 193 CB TRP A 21 -4.541 2.005 -2.460 1.00 0.00 C ATOM 194 CG TRP A 21 -5.196 1.084 -1.480 1.00 0.00 C ATOM 195 CD1 TRP A 21 -5.382 -0.243 -1.666 1.00 0.00 C ATOM 196 CD2 TRP A 21 -5.751 1.397 -0.170 1.00 0.00 C ATOM 197 NE1 TRP A 21 -6.017 -0.765 -0.553 1.00 0.00 N ATOM 198 CE2 TRP A 21 -6.266 0.206 0.396 1.00 0.00 C ATOM 199 CE3 TRP A 21 -5.858 2.585 0.575 1.00 0.00 C ATOM 200 CZ2 TRP A 21 -6.864 0.195 1.657 1.00 0.00 C ATOM 201 CZ3 TRP A 21 -6.460 2.578 1.844 1.00 0.00 C ATOM 202 CH2 TRP A 21 -6.962 1.385 2.384 1.00 0.00 C ATOM 0 H TRP A 21 -4.606 0.154 -4.092 1.00 0.00 H new ATOM 0 HA TRP A 21 -6.421 2.247 -3.474 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -3.536 1.652 -2.690 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -4.438 3.000 -2.027 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -5.084 -0.803 -2.540 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -6.270 -1.747 -0.447 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -5.475 3.509 0.169 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 -7.248 -0.727 2.068 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -6.537 3.496 2.407 1.00 0.00 H new ATOM 0 HH2 TRP A 21 -7.424 1.386 3.360 1.00 0.00 H new ATOM 213 N THR A 22 -5.455 4.407 -4.400 1.00 0.00 N ATOM 214 CA THR A 22 -5.072 5.581 -5.179 1.00 0.00 C ATOM 215 C THR A 22 -3.555 5.724 -5.243 1.00 0.00 C ATOM 216 O THR A 22 -3.018 6.300 -6.189 1.00 0.00 O ATOM 217 CB THR A 22 -5.677 6.838 -4.552 1.00 0.00 C ATOM 218 OG1 THR A 22 -5.036 7.102 -3.312 1.00 0.00 O ATOM 219 CG2 THR A 22 -7.172 6.624 -4.321 1.00 0.00 C ATOM 0 H THR A 22 -6.177 4.578 -3.700 1.00 0.00 H new ATOM 0 HA THR A 22 -5.451 5.455 -6.193 1.00 0.00 H new ATOM 0 HB THR A 22 -5.533 7.685 -5.222 1.00 0.00 H new ATOM 0 HG1 THR A 22 -5.421 7.908 -2.910 1.00 0.00 H new ATOM 0 HG21 THR A 22 -7.603 7.520 -3.874 1.00 0.00 H new ATOM 0 HG22 THR A 22 -7.662 6.422 -5.273 1.00 0.00 H new ATOM 0 HG23 THR A 22 -7.319 5.777 -3.650 1.00 0.00 H new ATOM 227 N THR A 23 -2.869 5.200 -4.234 1.00 0.00 N ATOM 228 CA THR A 23 -1.413 5.283 -4.190 1.00 0.00 C ATOM 229 C THR A 23 -0.786 4.413 -5.276 1.00 0.00 C ATOM 230 O THR A 23 0.081 4.865 -6.023 1.00 0.00 O ATOM 231 CB THR A 23 -0.907 4.832 -2.819 1.00 0.00 C ATOM 232 OG1 THR A 23 -1.411 5.706 -1.818 1.00 0.00 O ATOM 233 CG2 THR A 23 0.623 4.863 -2.802 1.00 0.00 C ATOM 0 H THR A 23 -3.292 4.717 -3.442 1.00 0.00 H new ATOM 0 HA THR A 23 -1.125 6.320 -4.364 1.00 0.00 H new ATOM 0 HB THR A 23 -1.250 3.816 -2.621 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.089 5.417 -0.939 1.00 0.00 H new ATOM 0 HG21 THR A 23 0.983 4.541 -1.825 1.00 0.00 H new ATOM 0 HG22 THR A 23 1.009 4.192 -3.569 1.00 0.00 H new ATOM 0 HG23 THR A 23 0.969 5.878 -3.000 1.00 0.00 H new ATOM 241 N ARG A 24 -1.226 3.159 -5.352 1.00 0.00 N ATOM 242 CA ARG A 24 -0.699 2.221 -6.346 1.00 0.00 C ATOM 243 C ARG A 24 -1.515 2.289 -7.639 1.00 0.00 C ATOM 244 O ARG A 24 -1.528 1.339 -8.423 1.00 0.00 O ATOM 245 CB ARG A 24 -0.721 0.785 -5.772 1.00 0.00 C ATOM 246 CG ARG A 24 -1.845 0.659 -4.739 1.00 0.00 C ATOM 247 CD ARG A 24 -2.072 -0.818 -4.405 1.00 0.00 C ATOM 248 NE ARG A 24 -2.363 -1.574 -5.618 1.00 0.00 N ATOM 249 CZ ARG A 24 -2.592 -2.882 -5.573 1.00 0.00 C ATOM 250 NH1 ARG A 24 -2.560 -3.511 -4.431 1.00 0.00 N ATOM 251 NH2 ARG A 24 -2.851 -3.537 -6.673 1.00 0.00 N ATOM 0 H ARG A 24 -1.943 2.768 -4.741 1.00 0.00 H new ATOM 0 HA ARG A 24 0.330 2.497 -6.578 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -0.870 0.064 -6.576 1.00 0.00 H new ATOM 0 HB3 ARG A 24 0.238 0.553 -5.310 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -1.586 1.211 -3.836 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -2.763 1.099 -5.129 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -1.187 -1.227 -3.917 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -2.898 -0.916 -3.701 1.00 0.00 H new ATOM 0 HE ARG A 24 -2.391 -1.090 -6.516 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -2.359 -2.999 -3.572 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -2.736 -4.515 -4.397 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -2.877 -3.044 -7.566 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -3.027 -4.541 -6.639 1.00 0.00 H new ATOM 265 N CYS A 25 -2.190 3.414 -7.866 1.00 0.00 N ATOM 266 CA CYS A 25 -2.992 3.575 -9.077 1.00 0.00 C ATOM 267 C CYS A 25 -2.101 3.993 -10.255 1.00 0.00 C ATOM 268 O CYS A 25 -1.260 4.879 -10.103 1.00 0.00 O ATOM 269 CB CYS A 25 -4.075 4.636 -8.857 1.00 0.00 C ATOM 270 SG CYS A 25 -4.882 5.000 -10.436 1.00 0.00 S ATOM 0 H CYS A 25 -2.199 4.217 -7.237 1.00 0.00 H new ATOM 0 HA CYS A 25 -3.464 2.620 -9.306 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -4.809 4.279 -8.134 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -3.634 5.543 -8.443 1.00 0.00 H new ATOM 0 HG CYS A 25 -4.729 6.259 -10.721 1.00 0.00 H new ATOM 275 N PRO A 26 -2.251 3.391 -11.420 1.00 0.00 N ATOM 276 CA PRO A 26 -1.418 3.748 -12.610 1.00 0.00 C ATOM 277 C PRO A 26 -1.861 5.065 -13.246 1.00 0.00 C ATOM 278 O PRO A 26 -1.757 5.244 -14.460 1.00 0.00 O ATOM 279 CB PRO A 26 -1.644 2.568 -13.563 1.00 0.00 C ATOM 280 CG PRO A 26 -3.028 2.100 -13.252 1.00 0.00 C ATOM 281 CD PRO A 26 -3.214 2.316 -11.746 1.00 0.00 C ATOM 0 HA PRO A 26 -0.370 3.902 -12.355 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -1.553 2.875 -14.605 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -0.911 1.778 -13.399 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -3.768 2.662 -13.822 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -3.154 1.050 -13.515 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -4.236 2.609 -11.508 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -3.004 1.407 -11.183 1.00 0.00 H new