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 171:sc= -0.772 USER MOD Set 1.2: A 16 CYS SG : rot -46:sc= 0.204 USER MOD Set 1.3: A 20 HIS : no HD1:sc= -2.36 K(o=-4.5,f=-7.4!) USER MOD Set 1.4: A 25 CYS SG : rot -110:sc= -1.54 USER MOD Single : A 12 SER OG : rot 42:sc= 0.292 USER MOD Single : A 17 LYS NZ :NH3+ -158:sc= -0.0277 (180deg=-0.307) 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 -11.193 -2.814 -2.054 1.00 0.00 N ATOM 43 CA VAL A 11 -10.317 -1.768 -2.571 1.00 0.00 C ATOM 44 C VAL A 11 -10.965 -1.047 -3.737 1.00 0.00 C ATOM 45 O VAL A 11 -11.502 -1.668 -4.654 1.00 0.00 O ATOM 46 CB VAL A 11 -8.983 -2.366 -3.018 1.00 0.00 C ATOM 47 CG1 VAL A 11 -9.230 -3.433 -4.086 1.00 0.00 C ATOM 48 CG2 VAL A 11 -8.099 -1.260 -3.600 1.00 0.00 C ATOM 0 HA VAL A 11 -10.141 -1.051 -1.769 1.00 0.00 H new ATOM 0 HB VAL A 11 -8.485 -2.820 -2.161 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -8.278 -3.858 -4.403 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -9.860 -4.221 -3.674 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -9.729 -2.981 -4.943 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -7.147 -1.685 -3.919 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -8.599 -0.807 -4.456 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -7.920 -0.499 -2.840 1.00 0.00 H new ATOM 58 N SER A 12 -10.897 0.276 -3.691 1.00 0.00 N ATOM 59 CA SER A 12 -11.462 1.108 -4.742 1.00 0.00 C ATOM 60 C SER A 12 -10.627 2.361 -4.927 1.00 0.00 C ATOM 61 O SER A 12 -10.462 3.163 -4.008 1.00 0.00 O ATOM 62 CB SER A 12 -12.895 1.502 -4.411 1.00 0.00 C ATOM 63 OG SER A 12 -12.943 2.043 -3.098 1.00 0.00 O ATOM 0 H SER A 12 -10.454 0.797 -2.934 1.00 0.00 H new ATOM 0 HA SER A 12 -11.459 0.529 -5.666 1.00 0.00 H new ATOM 0 HB2 SER A 12 -13.258 2.234 -5.132 1.00 0.00 H new ATOM 0 HB3 SER A 12 -13.549 0.633 -4.483 1.00 0.00 H new ATOM 0 HG SER A 12 -12.173 2.632 -2.959 1.00 0.00 H new ATOM 69 N CYS A 13 -10.107 2.511 -6.127 1.00 0.00 N ATOM 70 CA CYS A 13 -9.281 3.662 -6.465 1.00 0.00 C ATOM 71 C CYS A 13 -10.112 4.940 -6.433 1.00 0.00 C ATOM 72 O CYS A 13 -11.342 4.888 -6.408 1.00 0.00 O ATOM 73 CB CYS A 13 -8.675 3.468 -7.855 1.00 0.00 C ATOM 74 SG CYS A 13 -7.302 4.621 -8.088 1.00 0.00 S ATOM 0 H CYS A 13 -10.240 1.849 -6.892 1.00 0.00 H new ATOM 0 HA CYS A 13 -8.480 3.750 -5.731 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -8.324 2.442 -7.969 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -9.434 3.633 -8.619 1.00 0.00 H new ATOM 0 HG CYS A 13 -6.675 4.332 -9.189 1.00 0.00 H new ATOM 79 N ARG A 14 -9.433 6.091 -6.429 1.00 0.00 N ATOM 80 CA ARG A 14 -10.118 7.392 -6.394 1.00 0.00 C ATOM 81 C ARG A 14 -9.744 8.225 -7.620 1.00 0.00 C ATOM 82 O ARG A 14 -9.667 9.451 -7.549 1.00 0.00 O ATOM 83 CB ARG A 14 -9.732 8.146 -5.106 1.00 0.00 C ATOM 84 CG ARG A 14 -10.872 9.077 -4.674 1.00 0.00 C ATOM 85 CD ARG A 14 -10.361 10.050 -3.611 1.00 0.00 C ATOM 86 NE ARG A 14 -11.443 10.916 -3.157 1.00 0.00 N ATOM 87 CZ ARG A 14 -12.423 10.448 -2.390 1.00 0.00 C ATOM 88 NH1 ARG A 14 -12.429 9.193 -2.033 1.00 0.00 N ATOM 89 NH2 ARG A 14 -13.380 11.244 -1.997 1.00 0.00 N ATOM 0 H ARG A 14 -8.415 6.151 -6.449 1.00 0.00 H new ATOM 0 HA ARG A 14 -11.195 7.224 -6.405 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -9.514 7.433 -4.311 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -8.824 8.725 -5.273 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -11.251 9.628 -5.534 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -11.703 8.493 -4.278 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -9.951 9.495 -2.767 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -9.550 10.653 -4.020 1.00 0.00 H new ATOM 0 HE ARG A 14 -11.448 11.898 -3.433 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -11.682 8.571 -2.342 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -13.181 8.834 -1.445 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -13.376 12.224 -2.278 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -14.132 10.886 -1.409 1.00 0.00 H new ATOM 103 N ILE A 15 -9.514 7.546 -8.741 1.00 0.00 N ATOM 104 CA ILE A 15 -9.147 8.223 -9.987 1.00 0.00 C ATOM 105 C ILE A 15 -9.758 7.492 -11.177 1.00 0.00 C ATOM 106 O ILE A 15 -10.261 8.114 -12.113 1.00 0.00 O ATOM 107 CB ILE A 15 -7.622 8.251 -10.137 1.00 0.00 C ATOM 108 CG1 ILE A 15 -6.977 8.592 -8.791 1.00 0.00 C ATOM 109 CG2 ILE A 15 -7.224 9.306 -11.172 1.00 0.00 C ATOM 110 CD1 ILE A 15 -5.460 8.658 -8.962 1.00 0.00 C ATOM 0 H ILE A 15 -9.574 6.530 -8.815 1.00 0.00 H new ATOM 0 HA ILE A 15 -9.527 9.244 -9.956 1.00 0.00 H new ATOM 0 HB ILE A 15 -7.278 7.271 -10.467 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -7.355 9.546 -8.424 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -7.239 7.839 -8.048 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -6.139 9.323 -11.276 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -7.677 9.062 -12.133 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -7.572 10.286 -10.845 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -4.996 8.901 -8.006 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -5.091 7.693 -9.310 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -5.209 9.427 -9.692 1.00 0.00 H new ATOM 122 N CYS A 16 -9.701 6.163 -11.130 1.00 0.00 N ATOM 123 CA CYS A 16 -10.239 5.324 -12.196 1.00 0.00 C ATOM 124 C CYS A 16 -11.184 4.280 -11.615 1.00 0.00 C ATOM 125 O CYS A 16 -11.992 3.689 -12.332 1.00 0.00 O ATOM 126 CB CYS A 16 -9.088 4.629 -12.923 1.00 0.00 C ATOM 127 SG CYS A 16 -8.233 3.524 -11.774 1.00 0.00 S ATOM 0 H CYS A 16 -9.284 5.642 -10.359 1.00 0.00 H new ATOM 0 HA CYS A 16 -10.792 5.948 -12.898 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -9.469 4.064 -13.773 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.393 5.370 -13.318 1.00 0.00 H new ATOM 0 HG CYS A 16 -8.032 4.141 -10.647 1.00 0.00 H new ATOM 132 N LYS A 17 -11.083 4.064 -10.305 1.00 0.00 N ATOM 133 CA LYS A 17 -11.938 3.098 -9.630 1.00 0.00 C ATOM 134 C LYS A 17 -11.730 1.701 -10.205 1.00 0.00 C ATOM 135 O LYS A 17 -12.614 1.149 -10.859 1.00 0.00 O ATOM 136 CB LYS A 17 -13.401 3.509 -9.782 1.00 0.00 C ATOM 137 CG LYS A 17 -13.546 5.005 -9.484 1.00 0.00 C ATOM 138 CD LYS A 17 -15.012 5.416 -9.630 1.00 0.00 C ATOM 139 CE LYS A 17 -15.229 6.784 -8.977 1.00 0.00 C ATOM 140 NZ LYS A 17 -15.199 6.636 -7.494 1.00 0.00 N ATOM 0 H LYS A 17 -10.421 4.543 -9.695 1.00 0.00 H new ATOM 0 HA LYS A 17 -11.674 3.079 -8.573 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -13.747 3.294 -10.793 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -14.025 2.930 -9.101 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -13.196 5.221 -8.475 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -12.925 5.584 -10.167 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -15.285 5.458 -10.684 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -15.657 4.672 -9.163 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -14.455 7.480 -9.300 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -16.185 7.202 -9.292 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -15.698 7.436 -7.055 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -15.666 5.747 -7.224 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -14.212 6.622 -7.166 1.00 0.00 H new ATOM 154 N GLY A 18 -10.550 1.135 -9.953 1.00 0.00 N ATOM 155 CA GLY A 18 -10.214 -0.205 -10.441 1.00 0.00 C ATOM 156 C GLY A 18 -9.974 -1.159 -9.277 1.00 0.00 C ATOM 157 O GLY A 18 -10.844 -1.347 -8.426 1.00 0.00 O ATOM 0 H GLY A 18 -9.809 1.583 -9.413 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -11.023 -0.583 -11.066 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -9.323 -0.156 -11.067 1.00 0.00 H new ATOM 161 N ASP A 19 -8.787 -1.765 -9.247 1.00 0.00 N ATOM 162 CA ASP A 19 -8.425 -2.707 -8.185 1.00 0.00 C ATOM 163 C ASP A 19 -7.107 -2.297 -7.533 1.00 0.00 C ATOM 164 O ASP A 19 -6.131 -3.046 -7.558 1.00 0.00 O ATOM 165 CB ASP A 19 -8.292 -4.115 -8.769 1.00 0.00 C ATOM 166 CG ASP A 19 -7.095 -4.180 -9.712 1.00 0.00 C ATOM 167 OD1 ASP A 19 -7.064 -3.406 -10.655 1.00 0.00 O ATOM 168 OD2 ASP A 19 -6.224 -5.003 -9.476 1.00 0.00 O ATOM 0 H ASP A 19 -8.058 -1.621 -9.946 1.00 0.00 H new ATOM 0 HA ASP A 19 -9.209 -2.697 -7.428 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -8.171 -4.841 -7.965 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -9.202 -4.382 -9.305 1.00 0.00 H new ATOM 173 N HIS A 20 -7.089 -1.102 -6.949 1.00 0.00 N ATOM 174 CA HIS A 20 -5.892 -0.598 -6.293 1.00 0.00 C ATOM 175 C HIS A 20 -6.153 0.790 -5.717 1.00 0.00 C ATOM 176 O HIS A 20 -6.842 1.607 -6.324 1.00 0.00 O ATOM 177 CB HIS A 20 -4.730 -0.533 -7.290 1.00 0.00 C ATOM 178 CG HIS A 20 -5.217 0.033 -8.597 1.00 0.00 C ATOM 179 ND1 HIS A 20 -5.308 -0.736 -9.746 1.00 0.00 N ATOM 180 CD2 HIS A 20 -5.636 1.292 -8.955 1.00 0.00 C ATOM 181 CE1 HIS A 20 -5.765 0.059 -10.732 1.00 0.00 C ATOM 182 NE2 HIS A 20 -5.982 1.306 -10.302 1.00 0.00 N ATOM 0 H HIS A 20 -7.888 -0.469 -6.918 1.00 0.00 H new ATOM 0 HA HIS A 20 -5.628 -1.277 -5.482 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -3.928 0.088 -6.890 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -4.315 -1.529 -7.446 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -5.689 2.142 -8.291 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -5.935 -0.271 -11.746 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -6.327 2.098 -10.845 1.00 0.00 H new ATOM 189 N TRP A 21 -5.595 1.047 -4.543 1.00 0.00 N ATOM 190 CA TRP A 21 -5.771 2.342 -3.893 1.00 0.00 C ATOM 191 C TRP A 21 -5.366 3.469 -4.842 1.00 0.00 C ATOM 192 O TRP A 21 -5.149 3.242 -6.032 1.00 0.00 O ATOM 193 CB TRP A 21 -4.923 2.411 -2.619 1.00 0.00 C ATOM 194 CG TRP A 21 -5.546 1.568 -1.551 1.00 0.00 C ATOM 195 CD1 TRP A 21 -5.254 0.269 -1.317 1.00 0.00 C ATOM 196 CD2 TRP A 21 -6.560 1.943 -0.574 1.00 0.00 C ATOM 197 NE1 TRP A 21 -6.024 -0.178 -0.257 1.00 0.00 N ATOM 198 CE2 TRP A 21 -6.845 0.818 0.234 1.00 0.00 C ATOM 199 CE3 TRP A 21 -7.253 3.139 -0.313 1.00 0.00 C ATOM 200 CZ2 TRP A 21 -7.783 0.875 1.265 1.00 0.00 C ATOM 201 CZ3 TRP A 21 -8.199 3.202 0.723 1.00 0.00 C ATOM 202 CH2 TRP A 21 -8.462 2.072 1.511 1.00 0.00 C ATOM 0 H TRP A 21 -5.021 0.384 -4.023 1.00 0.00 H new ATOM 0 HA TRP A 21 -6.822 2.459 -3.630 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -3.911 2.064 -2.825 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -4.843 3.444 -2.280 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -4.537 -0.323 -1.867 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -5.989 -1.127 0.116 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -7.056 4.015 -0.913 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 -7.983 0.002 1.868 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -8.726 4.125 0.914 1.00 0.00 H new ATOM 0 HH2 TRP A 21 -9.189 2.127 2.308 1.00 0.00 H new ATOM 213 N THR A 22 -5.269 4.682 -4.306 1.00 0.00 N ATOM 214 CA THR A 22 -4.893 5.839 -5.114 1.00 0.00 C ATOM 215 C THR A 22 -3.376 5.928 -5.257 1.00 0.00 C ATOM 216 O THR A 22 -2.865 6.378 -6.281 1.00 0.00 O ATOM 217 CB THR A 22 -5.421 7.119 -4.464 1.00 0.00 C ATOM 218 OG1 THR A 22 -4.753 7.331 -3.228 1.00 0.00 O ATOM 219 CG2 THR A 22 -6.923 6.986 -4.219 1.00 0.00 C ATOM 0 H THR A 22 -5.444 4.889 -3.323 1.00 0.00 H new ATOM 0 HA THR A 22 -5.331 5.724 -6.105 1.00 0.00 H new ATOM 0 HB THR A 22 -5.238 7.966 -5.126 1.00 0.00 H new ATOM 0 HG1 THR A 22 -5.089 8.152 -2.811 1.00 0.00 H new ATOM 0 HG21 THR A 22 -7.298 7.899 -3.756 1.00 0.00 H new ATOM 0 HG22 THR A 22 -7.434 6.824 -5.168 1.00 0.00 H new ATOM 0 HG23 THR A 22 -7.110 6.140 -3.558 1.00 0.00 H new ATOM 227 N THR A 23 -2.663 5.502 -4.221 1.00 0.00 N ATOM 228 CA THR A 23 -1.205 5.543 -4.241 1.00 0.00 C ATOM 229 C THR A 23 -0.651 4.580 -5.287 1.00 0.00 C ATOM 230 O THR A 23 0.223 4.941 -6.075 1.00 0.00 O ATOM 231 CB THR A 23 -0.653 5.174 -2.863 1.00 0.00 C ATOM 232 OG1 THR A 23 -1.275 5.983 -1.874 1.00 0.00 O ATOM 233 CG2 THR A 23 0.858 5.402 -2.838 1.00 0.00 C ATOM 0 H THR A 23 -3.066 5.127 -3.363 1.00 0.00 H new ATOM 0 HA THR A 23 -0.895 6.556 -4.499 1.00 0.00 H new ATOM 0 HB THR A 23 -0.861 4.124 -2.657 1.00 0.00 H new ATOM 0 HG1 THR A 23 -0.924 5.747 -0.990 1.00 0.00 H new ATOM 0 HG21 THR A 23 1.250 5.139 -1.855 1.00 0.00 H new ATOM 0 HG22 THR A 23 1.333 4.779 -3.597 1.00 0.00 H new ATOM 0 HG23 THR A 23 1.071 6.451 -3.044 1.00 0.00 H new ATOM 241 N ARG A 24 -1.164 3.352 -5.287 1.00 0.00 N ATOM 242 CA ARG A 24 -0.713 2.337 -6.238 1.00 0.00 C ATOM 243 C ARG A 24 -1.551 2.388 -7.517 1.00 0.00 C ATOM 244 O ARG A 24 -1.676 1.391 -8.228 1.00 0.00 O ATOM 245 CB ARG A 24 -0.823 0.945 -5.596 1.00 0.00 C ATOM 246 CG ARG A 24 -2.076 0.885 -4.716 1.00 0.00 C ATOM 247 CD ARG A 24 -2.429 -0.575 -4.420 1.00 0.00 C ATOM 248 NE ARG A 24 -1.375 -1.200 -3.630 1.00 0.00 N ATOM 249 CZ ARG A 24 -1.249 -2.522 -3.576 1.00 0.00 C ATOM 250 NH1 ARG A 24 -2.076 -3.283 -4.238 1.00 0.00 N ATOM 251 NH2 ARG A 24 -0.298 -3.059 -2.861 1.00 0.00 N ATOM 0 H ARG A 24 -1.889 3.036 -4.643 1.00 0.00 H new ATOM 0 HA ARG A 24 0.326 2.537 -6.498 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -0.872 0.179 -6.370 1.00 0.00 H new ATOM 0 HB3 ARG A 24 0.064 0.738 -4.998 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -1.904 1.424 -3.784 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -2.909 1.376 -5.219 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -3.375 -0.625 -3.881 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -2.565 -1.120 -5.354 1.00 0.00 H new ATOM 0 HE ARG A 24 -0.723 -0.613 -3.110 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -2.819 -2.863 -4.797 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -1.980 -4.298 -4.197 1.00 0.00 H new ATOM 0 HH21 ARG A 24 0.349 -2.464 -2.343 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -0.202 -4.074 -2.820 1.00 0.00 H new ATOM 265 N CYS A 25 -2.120 3.556 -7.806 1.00 0.00 N ATOM 266 CA CYS A 25 -2.939 3.718 -9.004 1.00 0.00 C ATOM 267 C CYS A 25 -2.044 3.932 -10.232 1.00 0.00 C ATOM 268 O CYS A 25 -1.085 4.699 -10.163 1.00 0.00 O ATOM 269 CB CYS A 25 -3.865 4.926 -8.840 1.00 0.00 C ATOM 270 SG CYS A 25 -4.663 5.296 -10.423 1.00 0.00 S ATOM 0 H CYS A 25 -2.031 4.396 -7.234 1.00 0.00 H new ATOM 0 HA CYS A 25 -3.534 2.816 -9.145 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -4.619 4.719 -8.080 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -3.296 5.790 -8.497 1.00 0.00 H new ATOM 0 HG CYS A 25 -4.190 6.410 -10.898 1.00 0.00 H new ATOM 275 N PRO A 26 -2.323 3.293 -11.349 1.00 0.00 N ATOM 276 CA PRO A 26 -1.497 3.467 -12.581 1.00 0.00 C ATOM 277 C PRO A 26 -1.748 4.822 -13.242 1.00 0.00 C ATOM 278 O PRO A 26 -1.423 5.021 -14.413 1.00 0.00 O ATOM 279 CB PRO A 26 -1.948 2.310 -13.480 1.00 0.00 C ATOM 280 CG PRO A 26 -3.362 2.048 -13.076 1.00 0.00 C ATOM 281 CD PRO A 26 -3.433 2.344 -11.575 1.00 0.00 C ATOM 0 HA PRO A 26 -0.427 3.451 -12.376 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -1.880 2.578 -14.534 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -1.324 1.428 -13.334 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -4.051 2.684 -13.632 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -3.642 1.015 -13.284 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -4.393 2.779 -11.298 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -3.311 1.437 -10.982 1.00 0.00 H new