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 74:sc= 0.281 USER MOD Set 1.2: A 16 CYS SG : rot 180:sc= 0.198 USER MOD Set 1.3: A 20 HIS : no HD1:sc= -0.141 K(o=-1.1,f=-2.9) USER MOD Set 1.4: A 25 CYS SG : rot 123:sc= -1.42 USER MOD Single : A 12 SER OG : rot 180:sc= -0.077 USER MOD Single : A 17 LYS NZ :NH3+ -159:sc= -0.0172 (180deg=-0.287) USER MOD Single : A 22 THR OG1 : rot 140:sc= -0.232 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 42 N VAL A 11 -11.526 -2.546 -1.639 1.00 0.00 N ATOM 43 CA VAL A 11 -10.588 -1.570 -2.183 1.00 0.00 C ATOM 44 C VAL A 11 -11.185 -0.854 -3.377 1.00 0.00 C ATOM 45 O VAL A 11 -11.738 -1.475 -4.285 1.00 0.00 O ATOM 46 CB VAL A 11 -9.287 -2.255 -2.594 1.00 0.00 C ATOM 47 CG1 VAL A 11 -9.582 -3.347 -3.625 1.00 0.00 C ATOM 48 CG2 VAL A 11 -8.337 -1.222 -3.206 1.00 0.00 C ATOM 0 HA VAL A 11 -10.378 -0.837 -1.405 1.00 0.00 H new ATOM 0 HB VAL A 11 -8.823 -2.703 -1.715 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -8.651 -3.834 -3.916 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -10.257 -4.085 -3.191 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -10.048 -2.901 -4.504 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -7.408 -1.711 -3.499 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -8.804 -0.773 -4.083 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -8.122 -0.445 -2.472 1.00 0.00 H new ATOM 58 N SER A 12 -11.057 0.465 -3.366 1.00 0.00 N ATOM 59 CA SER A 12 -11.569 1.292 -4.448 1.00 0.00 C ATOM 60 C SER A 12 -10.692 2.518 -4.631 1.00 0.00 C ATOM 61 O SER A 12 -10.514 3.321 -3.715 1.00 0.00 O ATOM 62 CB SER A 12 -12.998 1.733 -4.160 1.00 0.00 C ATOM 63 OG SER A 12 -13.771 0.606 -3.769 1.00 0.00 O ATOM 0 H SER A 12 -10.601 0.986 -2.617 1.00 0.00 H new ATOM 0 HA SER A 12 -11.559 0.698 -5.362 1.00 0.00 H new ATOM 0 HB2 SER A 12 -13.006 2.485 -3.371 1.00 0.00 H new ATOM 0 HB3 SER A 12 -13.433 2.196 -5.046 1.00 0.00 H new ATOM 0 HG SER A 12 -14.690 0.889 -3.582 1.00 0.00 H new ATOM 69 N CYS A 13 -10.153 2.644 -5.825 1.00 0.00 N ATOM 70 CA CYS A 13 -9.288 3.766 -6.160 1.00 0.00 C ATOM 71 C CYS A 13 -10.061 5.079 -6.053 1.00 0.00 C ATOM 72 O CYS A 13 -11.110 5.139 -5.411 1.00 0.00 O ATOM 73 CB CYS A 13 -8.745 3.587 -7.580 1.00 0.00 C ATOM 74 SG CYS A 13 -7.238 4.565 -7.792 1.00 0.00 S ATOM 0 H CYS A 13 -10.297 1.981 -6.587 1.00 0.00 H new ATOM 0 HA CYS A 13 -8.454 3.797 -5.458 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -8.535 2.534 -7.768 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -9.495 3.897 -8.307 1.00 0.00 H new ATOM 0 HG CYS A 13 -6.258 3.995 -7.157 1.00 0.00 H new ATOM 79 N ARG A 14 -9.539 6.130 -6.684 1.00 0.00 N ATOM 80 CA ARG A 14 -10.195 7.438 -6.648 1.00 0.00 C ATOM 81 C ARG A 14 -9.907 8.216 -7.926 1.00 0.00 C ATOM 82 O ARG A 14 -10.151 9.421 -8.000 1.00 0.00 O ATOM 83 CB ARG A 14 -9.699 8.237 -5.442 1.00 0.00 C ATOM 84 CG ARG A 14 -10.040 7.486 -4.153 1.00 0.00 C ATOM 85 CD ARG A 14 -9.836 8.411 -2.953 1.00 0.00 C ATOM 86 NE ARG A 14 -10.656 9.609 -3.093 1.00 0.00 N ATOM 87 CZ ARG A 14 -11.966 9.573 -2.881 1.00 0.00 C ATOM 88 NH1 ARG A 14 -12.542 8.453 -2.540 1.00 0.00 N ATOM 89 NH2 ARG A 14 -12.679 10.659 -3.012 1.00 0.00 N ATOM 0 H ARG A 14 -8.672 6.104 -7.221 1.00 0.00 H new ATOM 0 HA ARG A 14 -11.271 7.282 -6.564 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -8.622 8.389 -5.512 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -10.161 9.224 -5.432 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -11.072 7.137 -4.185 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -9.408 6.603 -4.056 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -10.098 7.888 -2.033 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -8.785 8.689 -2.874 1.00 0.00 H new ATOM 0 HE ARG A 14 -10.215 10.490 -3.358 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -11.986 7.604 -2.436 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -13.549 8.426 -2.377 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -12.229 11.535 -3.277 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -13.686 10.631 -2.849 1.00 0.00 H new ATOM 103 N ILE A 15 -9.382 7.519 -8.933 1.00 0.00 N ATOM 104 CA ILE A 15 -9.054 8.144 -10.218 1.00 0.00 C ATOM 105 C ILE A 15 -9.611 7.309 -11.366 1.00 0.00 C ATOM 106 O ILE A 15 -10.028 7.845 -12.393 1.00 0.00 O ATOM 107 CB ILE A 15 -7.534 8.253 -10.374 1.00 0.00 C ATOM 108 CG1 ILE A 15 -6.934 8.992 -9.172 1.00 0.00 C ATOM 109 CG2 ILE A 15 -7.209 9.022 -11.656 1.00 0.00 C ATOM 110 CD1 ILE A 15 -5.423 8.765 -9.142 1.00 0.00 C ATOM 0 H ILE A 15 -9.174 6.522 -8.886 1.00 0.00 H new ATOM 0 HA ILE A 15 -9.498 9.139 -10.242 1.00 0.00 H new ATOM 0 HB ILE A 15 -7.108 7.251 -10.426 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -7.152 10.058 -9.240 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -7.386 8.633 -8.247 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -6.128 9.101 -11.769 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -7.626 8.493 -12.513 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -7.642 10.021 -11.601 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -4.993 9.289 -8.288 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -5.217 7.698 -9.054 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -4.980 9.145 -10.062 1.00 0.00 H new ATOM 122 N CYS A 16 -9.604 5.990 -11.183 1.00 0.00 N ATOM 123 CA CYS A 16 -10.098 5.065 -12.203 1.00 0.00 C ATOM 124 C CYS A 16 -11.035 4.032 -11.583 1.00 0.00 C ATOM 125 O CYS A 16 -11.795 3.370 -12.290 1.00 0.00 O ATOM 126 CB CYS A 16 -8.916 4.351 -12.855 1.00 0.00 C ATOM 127 SG CYS A 16 -8.171 3.210 -11.663 1.00 0.00 S ATOM 0 H CYS A 16 -9.261 5.536 -10.336 1.00 0.00 H new ATOM 0 HA CYS A 16 -10.650 5.632 -12.953 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -9.249 3.806 -13.738 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.177 5.079 -13.189 1.00 0.00 H new ATOM 0 HG CYS A 16 -7.166 2.599 -12.217 1.00 0.00 H new ATOM 132 N LYS A 17 -10.978 3.897 -10.260 1.00 0.00 N ATOM 133 CA LYS A 17 -11.828 2.942 -9.565 1.00 0.00 C ATOM 134 C LYS A 17 -11.547 1.525 -10.055 1.00 0.00 C ATOM 135 O LYS A 17 -12.470 0.762 -10.343 1.00 0.00 O ATOM 136 CB LYS A 17 -13.298 3.289 -9.797 1.00 0.00 C ATOM 137 CG LYS A 17 -13.511 4.793 -9.606 1.00 0.00 C ATOM 138 CD LYS A 17 -14.979 5.137 -9.856 1.00 0.00 C ATOM 139 CE LYS A 17 -15.277 6.538 -9.319 1.00 0.00 C ATOM 140 NZ LYS A 17 -15.339 6.497 -7.831 1.00 0.00 N ATOM 0 H LYS A 17 -10.357 4.433 -9.655 1.00 0.00 H new ATOM 0 HA LYS A 17 -11.611 2.993 -8.498 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -13.596 2.995 -10.803 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -13.927 2.732 -9.102 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -13.225 5.086 -8.596 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -12.874 5.351 -10.292 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -15.197 5.092 -10.923 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -15.623 4.405 -9.368 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -14.504 7.235 -9.642 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -16.222 6.901 -9.723 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -15.874 7.318 -7.483 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -15.812 5.622 -7.527 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -14.375 6.522 -7.443 1.00 0.00 H new ATOM 154 N GLY A 18 -10.265 1.181 -10.149 1.00 0.00 N ATOM 155 CA GLY A 18 -9.867 -0.146 -10.606 1.00 0.00 C ATOM 156 C GLY A 18 -9.923 -1.157 -9.466 1.00 0.00 C ATOM 157 O GLY A 18 -10.965 -1.342 -8.837 1.00 0.00 O ATOM 0 H GLY A 18 -9.488 1.800 -9.916 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -10.523 -0.468 -11.415 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -8.856 -0.106 -11.012 1.00 0.00 H new ATOM 161 N ASP A 19 -8.792 -1.816 -9.207 1.00 0.00 N ATOM 162 CA ASP A 19 -8.710 -2.818 -8.142 1.00 0.00 C ATOM 163 C ASP A 19 -7.515 -2.543 -7.231 1.00 0.00 C ATOM 164 O ASP A 19 -6.781 -3.459 -6.863 1.00 0.00 O ATOM 165 CB ASP A 19 -8.575 -4.212 -8.759 1.00 0.00 C ATOM 166 CG ASP A 19 -7.212 -4.359 -9.431 1.00 0.00 C ATOM 167 OD1 ASP A 19 -7.117 -4.046 -10.606 1.00 0.00 O ATOM 168 OD2 ASP A 19 -6.286 -4.785 -8.761 1.00 0.00 O ATOM 0 H ASP A 19 -7.921 -1.674 -9.719 1.00 0.00 H new ATOM 0 HA ASP A 19 -9.621 -2.766 -7.545 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -8.692 -4.973 -7.987 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -9.368 -4.373 -9.489 1.00 0.00 H new ATOM 173 N HIS A 20 -7.329 -1.276 -6.870 1.00 0.00 N ATOM 174 CA HIS A 20 -6.229 -0.890 -6.003 1.00 0.00 C ATOM 175 C HIS A 20 -6.563 0.423 -5.297 1.00 0.00 C ATOM 176 O HIS A 20 -7.702 0.889 -5.328 1.00 0.00 O ATOM 177 CB HIS A 20 -4.944 -0.728 -6.828 1.00 0.00 C ATOM 178 CG HIS A 20 -5.267 -0.065 -8.138 1.00 0.00 C ATOM 179 ND1 HIS A 20 -5.058 -0.692 -9.357 1.00 0.00 N ATOM 180 CD2 HIS A 20 -5.779 1.173 -8.438 1.00 0.00 C ATOM 181 CE1 HIS A 20 -5.438 0.163 -10.324 1.00 0.00 C ATOM 182 NE2 HIS A 20 -5.886 1.315 -9.818 1.00 0.00 N ATOM 0 H HIS A 20 -7.926 -0.504 -7.166 1.00 0.00 H new ATOM 0 HA HIS A 20 -6.074 -1.668 -5.255 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -4.218 -0.131 -6.276 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -4.488 -1.702 -7.004 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -6.057 1.923 -7.713 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -5.387 -0.056 -11.380 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -6.232 2.125 -10.333 1.00 0.00 H new ATOM 189 N TRP A 21 -5.555 1.007 -4.667 1.00 0.00 N ATOM 190 CA TRP A 21 -5.717 2.270 -3.949 1.00 0.00 C ATOM 191 C TRP A 21 -5.300 3.439 -4.838 1.00 0.00 C ATOM 192 O TRP A 21 -4.924 3.249 -5.995 1.00 0.00 O ATOM 193 CB TRP A 21 -4.849 2.259 -2.685 1.00 0.00 C ATOM 194 CG TRP A 21 -5.480 1.385 -1.648 1.00 0.00 C ATOM 195 CD1 TRP A 21 -5.513 0.033 -1.687 1.00 0.00 C ATOM 196 CD2 TRP A 21 -6.168 1.776 -0.425 1.00 0.00 C ATOM 197 NE1 TRP A 21 -6.177 -0.431 -0.565 1.00 0.00 N ATOM 198 CE2 TRP A 21 -6.599 0.606 0.244 1.00 0.00 C ATOM 199 CE3 TRP A 21 -6.456 3.021 0.165 1.00 0.00 C ATOM 200 CZ2 TRP A 21 -7.292 0.668 1.454 1.00 0.00 C ATOM 201 CZ3 TRP A 21 -7.153 3.087 1.382 1.00 0.00 C ATOM 202 CH2 TRP A 21 -7.569 1.913 2.025 1.00 0.00 C ATOM 0 H TRP A 21 -4.609 0.627 -4.636 1.00 0.00 H new ATOM 0 HA TRP A 21 -6.765 2.386 -3.674 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -3.849 1.895 -2.922 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -4.736 3.273 -2.301 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -5.090 -0.583 -2.466 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -6.335 -1.418 -0.361 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -6.139 3.931 -0.322 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 -7.612 -0.239 1.945 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -7.370 4.048 1.825 1.00 0.00 H new ATOM 0 HH2 TRP A 21 -8.104 1.971 2.962 1.00 0.00 H new ATOM 213 N THR A 22 -5.366 4.647 -4.288 1.00 0.00 N ATOM 214 CA THR A 22 -4.989 5.841 -5.036 1.00 0.00 C ATOM 215 C THR A 22 -3.472 6.017 -5.019 1.00 0.00 C ATOM 216 O THR A 22 -2.930 6.892 -5.695 1.00 0.00 O ATOM 217 CB THR A 22 -5.661 7.074 -4.420 1.00 0.00 C ATOM 218 OG1 THR A 22 -7.006 6.758 -4.089 1.00 0.00 O ATOM 219 CG2 THR A 22 -5.640 8.234 -5.420 1.00 0.00 C ATOM 0 H THR A 22 -5.675 4.825 -3.332 1.00 0.00 H new ATOM 0 HA THR A 22 -5.320 5.729 -6.069 1.00 0.00 H new ATOM 0 HB THR A 22 -5.120 7.369 -3.521 1.00 0.00 H new ATOM 0 HG1 THR A 22 -7.236 7.166 -3.228 1.00 0.00 H new ATOM 0 HG21 THR A 22 -6.119 9.106 -4.975 1.00 0.00 H new ATOM 0 HG22 THR A 22 -4.608 8.477 -5.674 1.00 0.00 H new ATOM 0 HG23 THR A 22 -6.178 7.946 -6.323 1.00 0.00 H new ATOM 227 N THR A 23 -2.796 5.181 -4.237 1.00 0.00 N ATOM 228 CA THR A 23 -1.341 5.250 -4.131 1.00 0.00 C ATOM 229 C THR A 23 -0.676 4.529 -5.300 1.00 0.00 C ATOM 230 O THR A 23 0.118 5.118 -6.032 1.00 0.00 O ATOM 231 CB THR A 23 -0.885 4.617 -2.815 1.00 0.00 C ATOM 232 OG1 THR A 23 -1.701 5.095 -1.754 1.00 0.00 O ATOM 233 CG2 THR A 23 0.574 4.986 -2.545 1.00 0.00 C ATOM 0 H THR A 23 -3.228 4.452 -3.670 1.00 0.00 H new ATOM 0 HA THR A 23 -1.046 6.299 -4.155 1.00 0.00 H new ATOM 0 HB THR A 23 -0.975 3.533 -2.884 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.411 4.689 -0.910 1.00 0.00 H new ATOM 0 HG21 THR A 23 0.896 4.534 -1.607 1.00 0.00 H new ATOM 0 HG22 THR A 23 1.199 4.618 -3.359 1.00 0.00 H new ATOM 0 HG23 THR A 23 0.669 6.070 -2.477 1.00 0.00 H new ATOM 241 N ARG A 24 -1.001 3.247 -5.469 1.00 0.00 N ATOM 242 CA ARG A 24 -0.421 2.453 -6.553 1.00 0.00 C ATOM 243 C ARG A 24 -1.278 2.553 -7.813 1.00 0.00 C ATOM 244 O ARG A 24 -1.239 1.672 -8.672 1.00 0.00 O ATOM 245 CB ARG A 24 -0.304 0.984 -6.123 1.00 0.00 C ATOM 246 CG ARG A 24 -1.693 0.351 -6.050 1.00 0.00 C ATOM 247 CD ARG A 24 -1.610 -0.984 -5.309 1.00 0.00 C ATOM 248 NE ARG A 24 -0.555 -1.813 -5.883 1.00 0.00 N ATOM 249 CZ ARG A 24 -0.046 -2.841 -5.210 1.00 0.00 C ATOM 250 NH1 ARG A 24 -0.488 -3.121 -4.015 1.00 0.00 N ATOM 251 NH2 ARG A 24 0.897 -3.567 -5.745 1.00 0.00 N ATOM 0 H ARG A 24 -1.657 2.740 -4.875 1.00 0.00 H new ATOM 0 HA ARG A 24 0.572 2.846 -6.773 1.00 0.00 H new ATOM 0 HB2 ARG A 24 0.318 0.437 -6.832 1.00 0.00 H new ATOM 0 HB3 ARG A 24 0.187 0.918 -5.152 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -2.383 1.021 -5.537 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -2.087 0.197 -7.055 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -1.411 -0.810 -4.252 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -2.566 -1.504 -5.372 1.00 0.00 H new ATOM 0 HE ARG A 24 -0.202 -1.600 -6.816 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -1.224 -2.552 -3.597 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -0.098 -3.909 -3.499 1.00 0.00 H new ATOM 0 HH21 ARG A 24 1.243 -3.346 -6.679 1.00 0.00 H new ATOM 0 HH22 ARG A 24 1.288 -4.356 -5.230 1.00 0.00 H new ATOM 265 N CYS A 25 -2.053 3.626 -7.916 1.00 0.00 N ATOM 266 CA CYS A 25 -2.915 3.819 -9.077 1.00 0.00 C ATOM 267 C CYS A 25 -2.074 4.120 -10.325 1.00 0.00 C ATOM 268 O CYS A 25 -1.148 4.929 -10.260 1.00 0.00 O ATOM 269 CB CYS A 25 -3.878 4.980 -8.817 1.00 0.00 C ATOM 270 SG CYS A 25 -4.807 5.344 -10.328 1.00 0.00 S ATOM 0 H CYS A 25 -2.103 4.369 -7.219 1.00 0.00 H new ATOM 0 HA CYS A 25 -3.482 2.904 -9.247 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -4.563 4.724 -8.009 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -3.323 5.862 -8.497 1.00 0.00 H new ATOM 0 HG CYS A 25 -6.081 5.246 -10.088 1.00 0.00 H new ATOM 275 N PRO A 26 -2.360 3.503 -11.455 1.00 0.00 N ATOM 276 CA PRO A 26 -1.586 3.751 -12.708 1.00 0.00 C ATOM 277 C PRO A 26 -1.926 5.107 -13.329 1.00 0.00 C ATOM 278 O PRO A 26 -1.771 5.305 -14.534 1.00 0.00 O ATOM 279 CB PRO A 26 -2.009 2.596 -13.624 1.00 0.00 C ATOM 280 CG PRO A 26 -3.397 2.260 -13.187 1.00 0.00 C ATOM 281 CD PRO A 26 -3.436 2.512 -11.676 1.00 0.00 C ATOM 0 HA PRO A 26 -0.511 3.786 -12.534 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -1.984 2.892 -14.673 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -1.342 1.741 -13.518 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -4.130 2.879 -13.705 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -3.638 1.222 -13.416 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -4.405 2.897 -11.360 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -3.258 1.596 -11.113 1.00 0.00 H new