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 178:sc= -0.92 USER MOD Set 1.2: A 16 CYS SG : rot -117:sc= 0.243 USER MOD Set 1.3: A 20 HIS : no HD1:sc= -2.28 K(o=-4.1,f=-7.1!) USER MOD Set 1.4: A 25 CYS SG : rot -120:sc= -1.18 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ -127:sc= -2.33 (180deg=-5.07!) 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 -11.088 -3.104 -2.390 1.00 0.00 N ATOM 43 CA VAL A 11 -10.303 -1.908 -2.711 1.00 0.00 C ATOM 44 C VAL A 11 -10.950 -1.127 -3.838 1.00 0.00 C ATOM 45 O VAL A 11 -11.349 -1.690 -4.857 1.00 0.00 O ATOM 46 CB VAL A 11 -8.885 -2.307 -3.114 1.00 0.00 C ATOM 47 CG1 VAL A 11 -8.942 -3.270 -4.303 1.00 0.00 C ATOM 48 CG2 VAL A 11 -8.095 -1.057 -3.507 1.00 0.00 C ATOM 0 HA VAL A 11 -10.265 -1.276 -1.824 1.00 0.00 H new ATOM 0 HB VAL A 11 -8.394 -2.798 -2.274 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -7.930 -3.554 -4.590 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -9.503 -4.161 -4.023 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -9.434 -2.781 -5.144 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -7.083 -1.342 -3.795 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -8.586 -0.565 -4.347 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -8.052 -0.372 -2.660 1.00 0.00 H new ATOM 58 N SER A 12 -11.037 0.183 -3.643 1.00 0.00 N ATOM 59 CA SER A 12 -11.624 1.070 -4.642 1.00 0.00 C ATOM 60 C SER A 12 -10.735 2.281 -4.853 1.00 0.00 C ATOM 61 O SER A 12 -10.470 3.053 -3.931 1.00 0.00 O ATOM 62 CB SER A 12 -13.006 1.534 -4.204 1.00 0.00 C ATOM 63 OG SER A 12 -13.771 0.413 -3.782 1.00 0.00 O ATOM 0 H SER A 12 -10.708 0.656 -2.801 1.00 0.00 H new ATOM 0 HA SER A 12 -11.714 0.515 -5.576 1.00 0.00 H new ATOM 0 HB2 SER A 12 -12.919 2.255 -3.391 1.00 0.00 H new ATOM 0 HB3 SER A 12 -13.509 2.042 -5.027 1.00 0.00 H new ATOM 0 HG SER A 12 -14.660 0.712 -3.499 1.00 0.00 H new ATOM 69 N CYS A 13 -10.282 2.431 -6.081 1.00 0.00 N ATOM 70 CA CYS A 13 -9.417 3.545 -6.447 1.00 0.00 C ATOM 71 C CYS A 13 -10.217 4.844 -6.492 1.00 0.00 C ATOM 72 O CYS A 13 -11.441 4.824 -6.625 1.00 0.00 O ATOM 73 CB CYS A 13 -8.782 3.277 -7.812 1.00 0.00 C ATOM 74 SG CYS A 13 -7.370 4.382 -8.055 1.00 0.00 S ATOM 0 H CYS A 13 -10.497 1.795 -6.849 1.00 0.00 H new ATOM 0 HA CYS A 13 -8.632 3.644 -5.697 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -8.458 2.238 -7.876 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -9.517 3.431 -8.602 1.00 0.00 H new ATOM 0 HG CYS A 13 -6.800 4.115 -9.193 1.00 0.00 H new ATOM 79 N ARG A 14 -9.518 5.976 -6.375 1.00 0.00 N ATOM 80 CA ARG A 14 -10.170 7.291 -6.396 1.00 0.00 C ATOM 81 C ARG A 14 -9.763 8.075 -7.643 1.00 0.00 C ATOM 82 O ARG A 14 -9.850 9.303 -7.670 1.00 0.00 O ATOM 83 CB ARG A 14 -9.781 8.079 -5.129 1.00 0.00 C ATOM 84 CG ARG A 14 -10.901 9.054 -4.744 1.00 0.00 C ATOM 85 CD ARG A 14 -10.376 10.058 -3.718 1.00 0.00 C ATOM 86 NE ARG A 14 -9.490 11.022 -4.361 1.00 0.00 N ATOM 87 CZ ARG A 14 -8.640 11.755 -3.651 1.00 0.00 C ATOM 88 NH1 ARG A 14 -8.587 11.619 -2.354 1.00 0.00 N ATOM 89 NH2 ARG A 14 -7.859 12.611 -4.250 1.00 0.00 N ATOM 0 H ARG A 14 -8.505 6.010 -6.265 1.00 0.00 H new ATOM 0 HA ARG A 14 -11.250 7.147 -6.418 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -9.592 7.389 -4.307 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -8.856 8.628 -5.304 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -11.261 9.578 -5.629 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -11.748 8.506 -4.331 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -11.211 10.578 -3.248 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -9.841 9.533 -2.927 1.00 0.00 H new ATOM 0 HE ARG A 14 -9.524 11.135 -5.374 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -9.198 10.950 -1.886 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -7.934 12.182 -1.808 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -7.901 12.717 -5.264 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -7.206 13.174 -3.705 1.00 0.00 H new ATOM 103 N ILE A 15 -9.320 7.357 -8.675 1.00 0.00 N ATOM 104 CA ILE A 15 -8.899 7.988 -9.929 1.00 0.00 C ATOM 105 C ILE A 15 -9.555 7.296 -11.118 1.00 0.00 C ATOM 106 O ILE A 15 -9.990 7.949 -12.067 1.00 0.00 O ATOM 107 CB ILE A 15 -7.379 7.899 -10.071 1.00 0.00 C ATOM 108 CG1 ILE A 15 -6.709 8.592 -8.881 1.00 0.00 C ATOM 109 CG2 ILE A 15 -6.947 8.587 -11.368 1.00 0.00 C ATOM 110 CD1 ILE A 15 -5.233 8.195 -8.826 1.00 0.00 C ATOM 0 H ILE A 15 -9.243 6.340 -8.669 1.00 0.00 H new ATOM 0 HA ILE A 15 -9.206 9.034 -9.910 1.00 0.00 H new ATOM 0 HB ILE A 15 -7.080 6.851 -10.095 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -6.803 9.674 -8.976 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -7.208 8.309 -7.954 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -5.864 8.524 -11.470 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -7.421 8.094 -12.217 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -7.249 9.634 -11.342 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -4.755 8.688 -7.979 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -5.151 7.114 -8.711 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -4.740 8.500 -9.749 1.00 0.00 H new ATOM 122 N CYS A 16 -9.618 5.967 -11.061 1.00 0.00 N ATOM 123 CA CYS A 16 -10.215 5.174 -12.136 1.00 0.00 C ATOM 124 C CYS A 16 -11.162 4.127 -11.560 1.00 0.00 C ATOM 125 O CYS A 16 -11.880 3.454 -12.299 1.00 0.00 O ATOM 126 CB CYS A 16 -9.108 4.486 -12.930 1.00 0.00 C ATOM 127 SG CYS A 16 -8.283 3.265 -11.880 1.00 0.00 S ATOM 0 H CYS A 16 -9.262 5.415 -10.280 1.00 0.00 H new ATOM 0 HA CYS A 16 -10.783 5.834 -12.792 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -9.526 4.000 -13.812 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.387 5.223 -13.284 1.00 0.00 H new ATOM 0 HG CYS A 16 -7.037 3.600 -11.722 1.00 0.00 H new ATOM 132 N LYS A 17 -11.161 3.998 -10.237 1.00 0.00 N ATOM 133 CA LYS A 17 -12.026 3.036 -9.572 1.00 0.00 C ATOM 134 C LYS A 17 -11.775 1.627 -10.100 1.00 0.00 C ATOM 135 O LYS A 17 -12.714 0.868 -10.339 1.00 0.00 O ATOM 136 CB LYS A 17 -13.489 3.416 -9.791 1.00 0.00 C ATOM 137 CG LYS A 17 -13.730 4.850 -9.314 1.00 0.00 C ATOM 138 CD LYS A 17 -15.083 5.345 -9.836 1.00 0.00 C ATOM 139 CE LYS A 17 -16.210 4.466 -9.283 1.00 0.00 C ATOM 140 NZ LYS A 17 -16.311 3.219 -10.092 1.00 0.00 N ATOM 0 H LYS A 17 -10.573 4.546 -9.609 1.00 0.00 H new ATOM 0 HA LYS A 17 -11.802 3.051 -8.505 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -13.743 3.327 -10.847 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -14.138 2.729 -9.248 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -13.713 4.889 -8.225 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -12.931 5.501 -9.669 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -15.240 6.382 -9.539 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -15.093 5.321 -10.926 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -16.015 4.220 -8.239 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -17.155 5.008 -9.311 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -17.290 3.096 -10.420 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -15.676 3.286 -10.913 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -16.037 2.403 -9.508 1.00 0.00 H new ATOM 154 N GLY A 18 -10.502 1.284 -10.275 1.00 0.00 N ATOM 155 CA GLY A 18 -10.132 -0.039 -10.772 1.00 0.00 C ATOM 156 C GLY A 18 -9.993 -1.032 -9.622 1.00 0.00 C ATOM 157 O GLY A 18 -10.985 -1.443 -9.021 1.00 0.00 O ATOM 0 H GLY A 18 -9.712 1.900 -10.081 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -10.887 -0.393 -11.474 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -9.192 0.024 -11.320 1.00 0.00 H new ATOM 161 N ASP A 19 -8.752 -1.412 -9.323 1.00 0.00 N ATOM 162 CA ASP A 19 -8.478 -2.360 -8.245 1.00 0.00 C ATOM 163 C ASP A 19 -7.148 -2.024 -7.568 1.00 0.00 C ATOM 164 O ASP A 19 -6.193 -2.800 -7.628 1.00 0.00 O ATOM 165 CB ASP A 19 -8.446 -3.788 -8.818 1.00 0.00 C ATOM 166 CG ASP A 19 -8.858 -4.806 -7.755 1.00 0.00 C ATOM 167 OD1 ASP A 19 -10.044 -4.909 -7.491 1.00 0.00 O ATOM 168 OD2 ASP A 19 -7.980 -5.465 -7.222 1.00 0.00 O ATOM 0 H ASP A 19 -7.921 -1.078 -9.812 1.00 0.00 H new ATOM 0 HA ASP A 19 -9.267 -2.293 -7.496 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -9.117 -3.857 -9.674 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -7.444 -4.018 -9.180 1.00 0.00 H new ATOM 173 N HIS A 20 -7.096 -0.862 -6.925 1.00 0.00 N ATOM 174 CA HIS A 20 -5.888 -0.424 -6.241 1.00 0.00 C ATOM 175 C HIS A 20 -6.085 0.980 -5.677 1.00 0.00 C ATOM 176 O HIS A 20 -6.728 1.825 -6.298 1.00 0.00 O ATOM 177 CB HIS A 20 -4.702 -0.433 -7.216 1.00 0.00 C ATOM 178 CG HIS A 20 -5.166 0.035 -8.568 1.00 0.00 C ATOM 179 ND1 HIS A 20 -5.196 -0.804 -9.670 1.00 0.00 N ATOM 180 CD2 HIS A 20 -5.626 1.251 -9.010 1.00 0.00 C ATOM 181 CE1 HIS A 20 -5.658 -0.088 -10.712 1.00 0.00 C ATOM 182 NE2 HIS A 20 -5.936 1.170 -10.364 1.00 0.00 N ATOM 0 H HIS A 20 -7.877 -0.208 -6.864 1.00 0.00 H new ATOM 0 HA HIS A 20 -5.680 -1.109 -5.419 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -3.908 0.216 -6.847 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -4.285 -1.437 -7.290 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -5.731 2.136 -8.400 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -5.788 -0.484 -11.709 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -6.298 1.913 -10.962 1.00 0.00 H new ATOM 189 N TRP A 21 -5.529 1.218 -4.498 1.00 0.00 N ATOM 190 CA TRP A 21 -5.648 2.524 -3.859 1.00 0.00 C ATOM 191 C TRP A 21 -5.240 3.628 -4.830 1.00 0.00 C ATOM 192 O TRP A 21 -4.937 3.361 -5.992 1.00 0.00 O ATOM 193 CB TRP A 21 -4.760 2.583 -2.613 1.00 0.00 C ATOM 194 CG TRP A 21 -5.359 1.743 -1.529 1.00 0.00 C ATOM 195 CD1 TRP A 21 -5.432 0.393 -1.542 1.00 0.00 C ATOM 196 CD2 TRP A 21 -5.969 2.174 -0.277 1.00 0.00 C ATOM 197 NE1 TRP A 21 -6.046 -0.034 -0.378 1.00 0.00 N ATOM 198 CE2 TRP A 21 -6.396 1.027 0.434 1.00 0.00 C ATOM 199 CE3 TRP A 21 -6.189 3.436 0.304 1.00 0.00 C ATOM 200 CZ2 TRP A 21 -7.020 1.129 1.678 1.00 0.00 C ATOM 201 CZ3 TRP A 21 -6.818 3.541 1.556 1.00 0.00 C ATOM 202 CH2 TRP A 21 -7.231 2.389 2.241 1.00 0.00 C ATOM 0 H TRP A 21 -4.995 0.531 -3.966 1.00 0.00 H new ATOM 0 HA TRP A 21 -6.688 2.673 -3.567 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -3.758 2.227 -2.851 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -4.659 3.614 -2.274 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -5.070 -0.248 -2.332 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -6.219 -1.012 -0.148 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -5.873 4.329 -0.215 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 -7.338 0.239 2.202 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -6.984 4.514 1.993 1.00 0.00 H new ATOM 0 HH2 TRP A 21 -7.712 2.477 3.204 1.00 0.00 H new ATOM 213 N THR A 22 -5.236 4.866 -4.346 1.00 0.00 N ATOM 214 CA THR A 22 -4.867 6.003 -5.184 1.00 0.00 C ATOM 215 C THR A 22 -3.349 6.123 -5.294 1.00 0.00 C ATOM 216 O THR A 22 -2.833 6.756 -6.214 1.00 0.00 O ATOM 217 CB THR A 22 -5.439 7.293 -4.593 1.00 0.00 C ATOM 218 OG1 THR A 22 -4.603 7.739 -3.533 1.00 0.00 O ATOM 219 CG2 THR A 22 -6.849 7.033 -4.059 1.00 0.00 C ATOM 0 H THR A 22 -5.482 5.107 -3.386 1.00 0.00 H new ATOM 0 HA THR A 22 -5.279 5.843 -6.180 1.00 0.00 H new ATOM 0 HB THR A 22 -5.483 8.058 -5.368 1.00 0.00 H new ATOM 0 HG1 THR A 22 -4.968 8.566 -3.155 1.00 0.00 H new ATOM 0 HG21 THR A 22 -7.254 7.953 -3.639 1.00 0.00 H new ATOM 0 HG22 THR A 22 -7.489 6.693 -4.873 1.00 0.00 H new ATOM 0 HG23 THR A 22 -6.809 6.267 -3.285 1.00 0.00 H new ATOM 227 N THR A 23 -2.640 5.515 -4.349 1.00 0.00 N ATOM 228 CA THR A 23 -1.182 5.565 -4.350 1.00 0.00 C ATOM 229 C THR A 23 -0.607 4.577 -5.361 1.00 0.00 C ATOM 230 O THR A 23 0.262 4.927 -6.158 1.00 0.00 O ATOM 231 CB THR A 23 -0.647 5.237 -2.954 1.00 0.00 C ATOM 232 OG1 THR A 23 -1.387 5.964 -1.984 1.00 0.00 O ATOM 233 CG2 THR A 23 0.830 5.623 -2.867 1.00 0.00 C ATOM 0 H THR A 23 -3.047 4.986 -3.578 1.00 0.00 H new ATOM 0 HA THR A 23 -0.875 6.572 -4.631 1.00 0.00 H new ATOM 0 HB THR A 23 -0.751 4.168 -2.766 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.047 5.754 -1.089 1.00 0.00 H new ATOM 0 HG21 THR A 23 1.209 5.389 -1.872 1.00 0.00 H new ATOM 0 HG22 THR A 23 1.397 5.065 -3.612 1.00 0.00 H new ATOM 0 HG23 THR A 23 0.939 6.691 -3.054 1.00 0.00 H new ATOM 241 N ARG A 24 -1.097 3.339 -5.319 1.00 0.00 N ATOM 242 CA ARG A 24 -0.626 2.300 -6.233 1.00 0.00 C ATOM 243 C ARG A 24 -1.461 2.291 -7.513 1.00 0.00 C ATOM 244 O ARG A 24 -1.548 1.273 -8.200 1.00 0.00 O ATOM 245 CB ARG A 24 -0.708 0.929 -5.540 1.00 0.00 C ATOM 246 CG ARG A 24 -1.939 0.892 -4.628 1.00 0.00 C ATOM 247 CD ARG A 24 -2.263 -0.557 -4.261 1.00 0.00 C ATOM 248 NE ARG A 24 -2.515 -1.340 -5.466 1.00 0.00 N ATOM 249 CZ ARG A 24 -2.697 -2.655 -5.406 1.00 0.00 C ATOM 250 NH1 ARG A 24 -2.654 -3.267 -4.254 1.00 0.00 N ATOM 251 NH2 ARG A 24 -2.921 -3.333 -6.497 1.00 0.00 N ATOM 0 H ARG A 24 -1.817 3.032 -4.665 1.00 0.00 H new ATOM 0 HA ARG A 24 0.410 2.509 -6.501 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -0.770 0.136 -6.285 1.00 0.00 H new ATOM 0 HB3 ARG A 24 0.195 0.749 -4.957 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -1.753 1.473 -3.725 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -2.791 1.349 -5.131 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -1.434 -0.992 -3.703 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -3.136 -0.588 -3.610 1.00 0.00 H new ATOM 0 HE ARG A 24 -2.552 -0.870 -6.370 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -2.481 -2.736 -3.401 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -2.794 -4.276 -4.207 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -2.957 -2.854 -7.397 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -3.061 -4.342 -6.451 1.00 0.00 H new ATOM 265 N CYS A 25 -2.073 3.430 -7.830 1.00 0.00 N ATOM 266 CA CYS A 25 -2.897 3.538 -9.033 1.00 0.00 C ATOM 267 C CYS A 25 -2.021 3.870 -10.250 1.00 0.00 C ATOM 268 O CYS A 25 -1.136 4.720 -10.153 1.00 0.00 O ATOM 269 CB CYS A 25 -3.944 4.638 -8.841 1.00 0.00 C ATOM 270 SG CYS A 25 -4.740 5.010 -10.425 1.00 0.00 S ATOM 0 H CYS A 25 -2.015 4.285 -7.276 1.00 0.00 H new ATOM 0 HA CYS A 25 -3.396 2.584 -9.206 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -4.691 4.319 -8.114 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -3.473 5.536 -8.441 1.00 0.00 H new ATOM 0 HG CYS A 25 -4.543 6.259 -10.727 1.00 0.00 H new ATOM 275 N PRO A 26 -2.234 3.237 -11.386 1.00 0.00 N ATOM 276 CA PRO A 26 -1.423 3.514 -12.611 1.00 0.00 C ATOM 277 C PRO A 26 -1.786 4.857 -13.245 1.00 0.00 C ATOM 278 O PRO A 26 -1.552 5.077 -14.433 1.00 0.00 O ATOM 279 CB PRO A 26 -1.768 2.344 -13.541 1.00 0.00 C ATOM 280 CG PRO A 26 -3.156 1.950 -13.150 1.00 0.00 C ATOM 281 CD PRO A 26 -3.255 2.199 -11.643 1.00 0.00 C ATOM 0 HA PRO A 26 -0.357 3.588 -12.397 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -1.721 2.642 -14.588 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -1.070 1.517 -13.413 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -3.896 2.538 -13.692 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -3.346 0.903 -13.386 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -4.251 2.539 -11.359 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -3.054 1.291 -11.074 1.00 0.00 H new