USER MOD reduce.3.24.130724 H: found=0, std=0, add=130, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 131 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 6 SER OG : rot 49:sc= -0.586! USER MOD Set 1.2: A 19 THR OG1 : rot -77:sc= 1.23 USER MOD Single : A 10 GLN : amide:sc=-0.00305 X(o=-0.0031,f=0) USER MOD ----------------------------------------------------------------- ATOM 47 N SER A 6 -5.916 3.306 -1.858 1.00 0.00 N ATOM 48 CA SER A 6 -4.611 2.688 -2.047 1.00 0.00 C ATOM 49 C SER A 6 -3.540 3.439 -1.269 1.00 0.00 C ATOM 50 O SER A 6 -3.511 4.670 -1.272 1.00 0.00 O ATOM 51 CB SER A 6 -4.257 2.629 -3.530 1.00 0.00 C ATOM 52 OG SER A 6 -5.303 2.039 -4.282 1.00 0.00 O ATOM 0 HA SER A 6 -4.657 1.669 -1.663 1.00 0.00 H new ATOM 0 HB2 SER A 6 -4.062 3.635 -3.901 1.00 0.00 H new ATOM 0 HB3 SER A 6 -3.340 2.056 -3.665 1.00 0.00 H new ATOM 0 HG SER A 6 -6.156 2.456 -4.039 1.00 0.00 H new ATOM 58 N ILE A 7 -2.671 2.696 -0.591 1.00 0.00 N ATOM 59 CA ILE A 7 -1.606 3.305 0.200 1.00 0.00 C ATOM 60 C ILE A 7 -0.249 2.680 -0.042 1.00 0.00 C ATOM 61 O ILE A 7 -0.131 1.472 -0.242 1.00 0.00 O ATOM 62 CB ILE A 7 -1.871 3.205 1.716 1.00 0.00 C ATOM 63 CG1 ILE A 7 -2.535 1.868 2.061 1.00 0.00 C ATOM 64 CG2 ILE A 7 -2.696 4.373 2.215 1.00 0.00 C ATOM 65 CD1 ILE A 7 -2.699 1.640 3.547 1.00 0.00 C ATOM 0 H ILE A 7 -2.682 1.676 -0.573 1.00 0.00 H new ATOM 0 HA ILE A 7 -1.600 4.345 -0.127 1.00 0.00 H new ATOM 0 HB ILE A 7 -0.909 3.249 2.227 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -3.515 1.825 1.585 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -1.940 1.057 1.641 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -2.863 4.269 3.287 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -2.164 5.304 2.019 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -3.656 4.388 1.698 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -3.176 0.675 3.717 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -1.720 1.651 4.027 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -3.319 2.430 3.970 1.00 0.00 H new ATOM 77 N ARG A 8 0.776 3.513 0.069 1.00 0.00 N ATOM 78 CA ARG A 8 2.151 3.065 -0.044 1.00 0.00 C ATOM 79 C ARG A 8 2.579 2.611 1.341 1.00 0.00 C ATOM 80 O ARG A 8 2.823 3.439 2.219 1.00 0.00 O ATOM 81 CB ARG A 8 3.054 4.199 -0.538 1.00 0.00 C ATOM 82 CG ARG A 8 2.639 4.768 -1.888 1.00 0.00 C ATOM 83 CD ARG A 8 3.495 5.963 -2.282 1.00 0.00 C ATOM 84 NE ARG A 8 3.094 6.519 -3.573 1.00 0.00 N ATOM 85 CZ ARG A 8 3.468 7.719 -4.009 1.00 0.00 C ATOM 86 NH1 ARG A 8 4.237 8.493 -3.255 1.00 0.00 N ATOM 87 NH2 ARG A 8 3.067 8.148 -5.198 1.00 0.00 N ATOM 0 H ARG A 8 0.676 4.514 0.239 1.00 0.00 H new ATOM 0 HA ARG A 8 2.234 2.253 -0.766 1.00 0.00 H new ATOM 0 HB2 ARG A 8 3.052 5.001 0.200 1.00 0.00 H new ATOM 0 HB3 ARG A 8 4.078 3.832 -0.608 1.00 0.00 H new ATOM 0 HG2 ARG A 8 2.722 3.994 -2.650 1.00 0.00 H new ATOM 0 HG3 ARG A 8 1.592 5.067 -1.850 1.00 0.00 H new ATOM 0 HD2 ARG A 8 3.418 6.734 -1.515 1.00 0.00 H new ATOM 0 HD3 ARG A 8 4.541 5.661 -2.326 1.00 0.00 H new ATOM 0 HE ARG A 8 2.493 5.955 -4.174 1.00 0.00 H new ATOM 0 HH11 ARG A 8 4.544 8.169 -2.338 1.00 0.00 H new ATOM 0 HH12 ARG A 8 4.522 9.412 -3.592 1.00 0.00 H new ATOM 0 HH21 ARG A 8 2.471 7.558 -5.779 1.00 0.00 H new ATOM 0 HH22 ARG A 8 3.354 9.068 -5.532 1.00 0.00 H new ATOM 101 N ILE A 9 2.622 1.304 1.562 1.00 0.00 N ATOM 102 CA ILE A 9 2.968 0.794 2.876 1.00 0.00 C ATOM 103 C ILE A 9 4.477 0.869 3.109 1.00 0.00 C ATOM 104 O ILE A 9 5.263 0.858 2.161 1.00 0.00 O ATOM 105 CB ILE A 9 2.476 -0.659 3.106 1.00 0.00 C ATOM 106 CG1 ILE A 9 3.267 -1.674 2.263 1.00 0.00 C ATOM 107 CG2 ILE A 9 0.985 -0.765 2.809 1.00 0.00 C ATOM 108 CD1 ILE A 9 2.789 -1.822 0.832 1.00 0.00 C ATOM 0 H ILE A 9 2.425 0.591 0.860 1.00 0.00 H new ATOM 0 HA ILE A 9 2.455 1.432 3.595 1.00 0.00 H new ATOM 0 HB ILE A 9 2.649 -0.903 4.154 1.00 0.00 H new ATOM 0 HG12 ILE A 9 4.316 -1.377 2.252 1.00 0.00 H new ATOM 0 HG13 ILE A 9 3.217 -2.648 2.751 1.00 0.00 H new ATOM 0 HG21 ILE A 9 0.653 -1.790 2.974 1.00 0.00 H new ATOM 0 HG22 ILE A 9 0.434 -0.094 3.468 1.00 0.00 H new ATOM 0 HG23 ILE A 9 0.800 -0.487 1.771 1.00 0.00 H new ATOM 0 HD11 ILE A 9 3.406 -2.558 0.317 1.00 0.00 H new ATOM 0 HD12 ILE A 9 1.750 -2.152 0.828 1.00 0.00 H new ATOM 0 HD13 ILE A 9 2.866 -0.862 0.321 1.00 0.00 H new ATOM 120 N GLN A 10 4.869 0.962 4.375 1.00 0.00 N ATOM 121 CA GLN A 10 6.281 1.062 4.742 1.00 0.00 C ATOM 122 C GLN A 10 6.841 -0.293 5.176 1.00 0.00 C ATOM 123 O GLN A 10 7.949 -0.374 5.706 1.00 0.00 O ATOM 124 CB GLN A 10 6.453 2.095 5.865 1.00 0.00 C ATOM 125 CG GLN A 10 7.901 2.476 6.146 1.00 0.00 C ATOM 126 CD GLN A 10 8.024 3.544 7.216 1.00 0.00 C ATOM 127 OE1 GLN A 10 8.624 3.321 8.264 1.00 0.00 O ATOM 128 NE2 GLN A 10 7.450 4.711 6.957 1.00 0.00 N ATOM 0 H GLN A 10 4.228 0.970 5.168 1.00 0.00 H new ATOM 0 HA GLN A 10 6.841 1.386 3.864 1.00 0.00 H new ATOM 0 HB2 GLN A 10 5.896 2.995 5.604 1.00 0.00 H new ATOM 0 HB3 GLN A 10 6.009 1.699 6.779 1.00 0.00 H new ATOM 0 HG2 GLN A 10 8.453 1.589 6.458 1.00 0.00 H new ATOM 0 HG3 GLN A 10 8.364 2.833 5.226 1.00 0.00 H new ATOM 0 HE21 GLN A 10 6.961 4.854 6.073 1.00 0.00 H new ATOM 0 HE22 GLN A 10 7.497 5.466 7.642 1.00 0.00 H new ATOM 137 N ARG A 11 6.076 -1.356 4.947 1.00 0.00 N ATOM 138 CA ARG A 11 6.512 -2.700 5.321 1.00 0.00 C ATOM 139 C ARG A 11 7.088 -3.438 4.118 1.00 0.00 C ATOM 140 O ARG A 11 7.187 -2.880 3.026 1.00 0.00 O ATOM 141 CB ARG A 11 5.346 -3.504 5.908 1.00 0.00 C ATOM 142 CG ARG A 11 4.180 -3.676 4.948 1.00 0.00 C ATOM 143 CD ARG A 11 3.223 -4.763 5.413 1.00 0.00 C ATOM 144 NE ARG A 11 2.702 -4.506 6.753 1.00 0.00 N ATOM 145 CZ ARG A 11 1.917 -5.351 7.415 1.00 0.00 C ATOM 146 NH1 ARG A 11 1.561 -6.503 6.861 1.00 0.00 N ATOM 147 NH2 ARG A 11 1.488 -5.047 8.632 1.00 0.00 N ATOM 0 H ARG A 11 5.157 -1.315 4.507 1.00 0.00 H new ATOM 0 HA ARG A 11 7.290 -2.598 6.078 1.00 0.00 H new ATOM 0 HB2 ARG A 11 5.708 -4.488 6.206 1.00 0.00 H new ATOM 0 HB3 ARG A 11 4.992 -3.007 6.811 1.00 0.00 H new ATOM 0 HG2 ARG A 11 3.642 -2.732 4.856 1.00 0.00 H new ATOM 0 HG3 ARG A 11 4.559 -3.924 3.957 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.393 -4.838 4.711 1.00 0.00 H new ATOM 0 HD3 ARG A 11 3.736 -5.725 5.403 1.00 0.00 H new ATOM 0 HE ARG A 11 2.955 -3.628 7.207 1.00 0.00 H new ATOM 0 HH11 ARG A 11 1.890 -6.742 5.925 1.00 0.00 H new ATOM 0 HH12 ARG A 11 0.959 -7.149 7.371 1.00 0.00 H new ATOM 0 HH21 ARG A 11 1.760 -4.163 9.063 1.00 0.00 H new ATOM 0 HH22 ARG A 11 0.886 -5.697 9.138 1.00 0.00 H new ATOM 161 N GLY A 12 7.461 -4.696 4.330 1.00 0.00 N ATOM 162 CA GLY A 12 8.020 -5.504 3.261 1.00 0.00 C ATOM 163 C GLY A 12 7.064 -6.587 2.800 1.00 0.00 C ATOM 164 O GLY A 12 5.931 -6.659 3.278 1.00 0.00 O ATOM 0 H GLY A 12 7.385 -5.173 5.229 1.00 0.00 H new ATOM 0 HA2 GLY A 12 8.273 -4.862 2.417 1.00 0.00 H new ATOM 0 HA3 GLY A 12 8.948 -5.963 3.602 1.00 0.00 H new ATOM 168 N PRO A 13 7.495 -7.451 1.867 1.00 0.00 N ATOM 169 CA PRO A 13 8.837 -7.387 1.281 1.00 0.00 C ATOM 170 C PRO A 13 8.961 -6.283 0.235 1.00 0.00 C ATOM 171 O PRO A 13 8.319 -6.335 -0.814 1.00 0.00 O ATOM 172 CB PRO A 13 8.996 -8.763 0.637 1.00 0.00 C ATOM 173 CG PRO A 13 7.609 -9.171 0.271 1.00 0.00 C ATOM 174 CD PRO A 13 6.699 -8.560 1.308 1.00 0.00 C ATOM 0 HA PRO A 13 9.602 -7.156 2.022 1.00 0.00 H new ATOM 0 HB2 PRO A 13 9.640 -8.717 -0.241 1.00 0.00 H new ATOM 0 HB3 PRO A 13 9.449 -9.474 1.328 1.00 0.00 H new ATOM 0 HG2 PRO A 13 7.351 -8.819 -0.728 1.00 0.00 H new ATOM 0 HG3 PRO A 13 7.513 -10.257 0.261 1.00 0.00 H new ATOM 0 HD2 PRO A 13 5.771 -8.201 0.864 1.00 0.00 H new ATOM 0 HD3 PRO A 13 6.426 -9.283 2.076 1.00 0.00 H new ATOM 182 N GLY A 14 9.788 -5.285 0.532 1.00 0.00 N ATOM 183 CA GLY A 14 9.978 -4.178 -0.388 1.00 0.00 C ATOM 184 C GLY A 14 8.893 -3.129 -0.250 1.00 0.00 C ATOM 185 O GLY A 14 7.746 -3.452 0.056 1.00 0.00 O ATOM 0 H GLY A 14 10.330 -5.223 1.394 1.00 0.00 H new ATOM 0 HA2 GLY A 14 10.950 -3.719 -0.207 1.00 0.00 H new ATOM 0 HA3 GLY A 14 9.989 -4.555 -1.411 1.00 0.00 H new ATOM 189 N ARG A 15 9.252 -1.870 -0.477 1.00 0.00 N ATOM 190 CA ARG A 15 8.294 -0.776 -0.377 1.00 0.00 C ATOM 191 C ARG A 15 7.401 -0.721 -1.612 1.00 0.00 C ATOM 192 O ARG A 15 7.885 -0.685 -2.743 1.00 0.00 O ATOM 193 CB ARG A 15 9.018 0.560 -0.179 1.00 0.00 C ATOM 194 CG ARG A 15 9.455 0.816 1.258 1.00 0.00 C ATOM 195 CD ARG A 15 10.310 -0.317 1.810 1.00 0.00 C ATOM 196 NE ARG A 15 10.710 -0.071 3.194 1.00 0.00 N ATOM 197 CZ ARG A 15 11.465 -0.904 3.906 1.00 0.00 C ATOM 198 NH1 ARG A 15 11.909 -2.031 3.366 1.00 0.00 N ATOM 199 NH2 ARG A 15 11.778 -0.608 5.161 1.00 0.00 N ATOM 0 H ARG A 15 10.197 -1.583 -0.731 1.00 0.00 H new ATOM 0 HA ARG A 15 7.663 -0.959 0.492 1.00 0.00 H new ATOM 0 HB2 ARG A 15 9.895 0.587 -0.826 1.00 0.00 H new ATOM 0 HB3 ARG A 15 8.361 1.369 -0.499 1.00 0.00 H new ATOM 0 HG2 ARG A 15 10.017 1.749 1.304 1.00 0.00 H new ATOM 0 HG3 ARG A 15 8.574 0.943 1.887 1.00 0.00 H new ATOM 0 HD2 ARG A 15 9.754 -1.253 1.753 1.00 0.00 H new ATOM 0 HD3 ARG A 15 11.199 -0.436 1.191 1.00 0.00 H new ATOM 0 HE ARG A 15 10.392 0.789 3.640 1.00 0.00 H new ATOM 0 HH11 ARG A 15 11.672 -2.262 2.401 1.00 0.00 H new ATOM 0 HH12 ARG A 15 12.487 -2.667 3.915 1.00 0.00 H new ATOM 0 HH21 ARG A 15 11.440 0.258 5.580 1.00 0.00 H new ATOM 0 HH22 ARG A 15 12.357 -1.247 5.707 1.00 0.00 H new ATOM 213 N ALA A 16 6.095 -0.717 -1.375 1.00 0.00 N ATOM 214 CA ALA A 16 5.103 -0.670 -2.443 1.00 0.00 C ATOM 215 C ALA A 16 3.803 -0.101 -1.914 1.00 0.00 C ATOM 216 O ALA A 16 3.752 0.423 -0.801 1.00 0.00 O ATOM 217 CB ALA A 16 4.881 -2.064 -3.021 1.00 0.00 C ATOM 0 H ALA A 16 5.693 -0.746 -0.438 1.00 0.00 H new ATOM 0 HA ALA A 16 5.470 -0.023 -3.240 1.00 0.00 H new ATOM 0 HB1 ALA A 16 4.138 -2.014 -3.817 1.00 0.00 H new ATOM 0 HB2 ALA A 16 5.820 -2.445 -3.424 1.00 0.00 H new ATOM 0 HB3 ALA A 16 4.526 -2.731 -2.236 1.00 0.00 H new ATOM 223 N PHE A 17 2.752 -0.207 -2.706 1.00 0.00 N ATOM 224 CA PHE A 17 1.451 0.298 -2.290 1.00 0.00 C ATOM 225 C PHE A 17 0.354 -0.721 -2.576 1.00 0.00 C ATOM 226 O PHE A 17 0.385 -1.417 -3.590 1.00 0.00 O ATOM 227 CB PHE A 17 1.152 1.653 -2.952 1.00 0.00 C ATOM 228 CG PHE A 17 0.292 1.591 -4.183 1.00 0.00 C ATOM 229 CD1 PHE A 17 0.667 0.829 -5.278 1.00 0.00 C ATOM 230 CD2 PHE A 17 -0.889 2.316 -4.244 1.00 0.00 C ATOM 231 CE1 PHE A 17 -0.121 0.789 -6.413 1.00 0.00 C ATOM 232 CE2 PHE A 17 -1.681 2.277 -5.378 1.00 0.00 C ATOM 233 CZ PHE A 17 -1.296 1.514 -6.462 1.00 0.00 C ATOM 0 H PHE A 17 2.769 -0.633 -3.632 1.00 0.00 H new ATOM 0 HA PHE A 17 1.476 0.458 -1.212 1.00 0.00 H new ATOM 0 HB2 PHE A 17 0.664 2.296 -2.220 1.00 0.00 H new ATOM 0 HB3 PHE A 17 2.098 2.128 -3.213 1.00 0.00 H new ATOM 0 HD1 PHE A 17 1.585 0.260 -5.244 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -1.193 2.916 -3.399 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.182 0.192 -7.260 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -2.600 2.843 -5.415 1.00 0.00 H new ATOM 0 HZ PHE A 17 -1.913 1.484 -7.348 1.00 0.00 H new ATOM 243 N VAL A 18 -0.607 -0.807 -1.661 1.00 0.00 N ATOM 244 CA VAL A 18 -1.720 -1.741 -1.789 1.00 0.00 C ATOM 245 C VAL A 18 -3.011 -0.981 -2.052 1.00 0.00 C ATOM 246 O VAL A 18 -3.085 0.225 -1.817 1.00 0.00 O ATOM 247 CB VAL A 18 -1.889 -2.595 -0.513 1.00 0.00 C ATOM 248 CG1 VAL A 18 -2.763 -3.813 -0.777 1.00 0.00 C ATOM 249 CG2 VAL A 18 -0.533 -3.012 0.044 1.00 0.00 C ATOM 0 H VAL A 18 -0.636 -0.236 -0.816 1.00 0.00 H new ATOM 0 HA VAL A 18 -1.500 -2.404 -2.626 1.00 0.00 H new ATOM 0 HB VAL A 18 -2.390 -1.981 0.235 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -2.863 -4.394 0.140 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -3.749 -3.488 -1.111 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -2.304 -4.430 -1.549 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -0.678 -3.612 0.942 1.00 0.00 H new ATOM 0 HG22 VAL A 18 0.002 -3.599 -0.703 1.00 0.00 H new ATOM 0 HG23 VAL A 18 0.048 -2.123 0.291 1.00 0.00 H new ATOM 259 N THR A 19 -4.025 -1.688 -2.536 1.00 0.00 N ATOM 260 CA THR A 19 -5.315 -1.076 -2.834 1.00 0.00 C ATOM 261 C THR A 19 -6.455 -1.794 -2.106 1.00 0.00 C ATOM 262 O THR A 19 -6.757 -2.953 -2.394 1.00 0.00 O ATOM 263 CB THR A 19 -5.564 -1.101 -4.343 1.00 0.00 C ATOM 264 OG1 THR A 19 -4.514 -0.442 -5.030 1.00 0.00 O ATOM 265 CG2 THR A 19 -6.864 -0.439 -4.753 1.00 0.00 C ATOM 0 H THR A 19 -3.979 -2.688 -2.731 1.00 0.00 H new ATOM 0 HA THR A 19 -5.289 -0.044 -2.484 1.00 0.00 H new ATOM 0 HB THR A 19 -5.617 -2.157 -4.609 1.00 0.00 H new ATOM 0 HG1 THR A 19 -4.631 0.528 -4.953 1.00 0.00 H new ATOM 0 HG21 THR A 19 -6.975 -0.494 -5.836 1.00 0.00 H new ATOM 0 HG22 THR A 19 -7.700 -0.952 -4.276 1.00 0.00 H new ATOM 0 HG23 THR A 19 -6.854 0.606 -4.442 1.00 0.00 H new ATOM 273 N ILE A 20 -7.088 -1.087 -1.178 1.00 0.00 N ATOM 274 CA ILE A 20 -8.201 -1.604 -0.414 1.00 0.00 C ATOM 275 C ILE A 20 -9.525 -1.094 -0.974 1.00 0.00 C ATOM 276 O ILE A 20 -9.549 -0.340 -1.952 1.00 0.00 O ATOM 277 CB ILE A 20 -8.084 -1.203 1.068 1.00 0.00 C ATOM 278 CG1 ILE A 20 -7.556 0.228 1.201 1.00 0.00 C ATOM 279 CG2 ILE A 20 -7.197 -2.183 1.825 1.00 0.00 C ATOM 280 CD1 ILE A 20 -6.045 0.347 1.105 1.00 0.00 C ATOM 0 H ILE A 20 -6.835 -0.129 -0.937 1.00 0.00 H new ATOM 0 HA ILE A 20 -8.176 -2.691 -0.490 1.00 0.00 H new ATOM 0 HB ILE A 20 -9.079 -1.239 1.511 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -8.008 0.843 0.423 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -7.881 0.635 2.158 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -7.129 -1.880 2.870 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -7.626 -3.183 1.765 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -6.201 -2.188 1.383 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -5.755 1.393 1.209 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -5.583 -0.239 1.900 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -5.711 -0.027 0.137 1.00 0.00 H new ATOM 292 N GLY A 21 -10.620 -1.514 -0.350 1.00 0.00 N ATOM 293 CA GLY A 21 -11.946 -1.102 -0.788 1.00 0.00 C ATOM 294 C GLY A 21 -12.130 0.406 -0.794 1.00 0.00 C ATOM 295 O GLY A 21 -11.255 1.120 -0.260 1.00 0.00 O ATOM 0 H GLY A 21 -10.615 -2.137 0.458 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -12.127 -1.488 -1.791 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -12.694 -1.551 -0.134 1.00 0.00 H new