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 32:sc= 0.641 USER MOD Set 1.2: A 19 THR OG1 : rot -58:sc= 0.51 USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 47 N SER A 6 -5.881 3.073 -2.480 1.00 0.00 N ATOM 48 CA SER A 6 -4.614 2.362 -2.367 1.00 0.00 C ATOM 49 C SER A 6 -3.633 3.170 -1.519 1.00 0.00 C ATOM 50 O SER A 6 -3.738 4.395 -1.451 1.00 0.00 O ATOM 51 CB SER A 6 -4.043 2.082 -3.757 1.00 0.00 C ATOM 52 OG SER A 6 -5.010 1.452 -4.587 1.00 0.00 O ATOM 0 HA SER A 6 -4.782 1.406 -1.872 1.00 0.00 H new ATOM 0 HB2 SER A 6 -3.718 3.016 -4.216 1.00 0.00 H new ATOM 0 HB3 SER A 6 -3.162 1.446 -3.671 1.00 0.00 H new ATOM 0 HG SER A 6 -5.906 1.765 -4.342 1.00 0.00 H new ATOM 58 N ILE A 7 -2.691 2.491 -0.865 1.00 0.00 N ATOM 59 CA ILE A 7 -1.716 3.175 -0.019 1.00 0.00 C ATOM 60 C ILE A 7 -0.286 2.756 -0.284 1.00 0.00 C ATOM 61 O ILE A 7 0.004 1.588 -0.541 1.00 0.00 O ATOM 62 CB ILE A 7 -1.973 2.933 1.481 1.00 0.00 C ATOM 63 CG1 ILE A 7 -2.413 1.486 1.728 1.00 0.00 C ATOM 64 CG2 ILE A 7 -2.985 3.913 2.034 1.00 0.00 C ATOM 65 CD1 ILE A 7 -2.597 1.149 3.192 1.00 0.00 C ATOM 0 H ILE A 7 -2.583 1.477 -0.904 1.00 0.00 H new ATOM 0 HA ILE A 7 -1.845 4.227 -0.275 1.00 0.00 H new ATOM 0 HB ILE A 7 -1.036 3.099 2.012 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -3.350 1.305 1.202 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -1.672 0.812 1.299 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -3.143 3.714 3.094 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -2.614 4.930 1.907 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -3.929 3.802 1.500 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -2.909 0.109 3.290 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -1.655 1.297 3.721 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -3.360 1.798 3.622 1.00 0.00 H new ATOM 77 N ARG A 8 0.609 3.723 -0.135 1.00 0.00 N ATOM 78 CA ARG A 8 2.033 3.488 -0.273 1.00 0.00 C ATOM 79 C ARG A 8 2.533 2.931 1.047 1.00 0.00 C ATOM 80 O ARG A 8 2.846 3.686 1.968 1.00 0.00 O ATOM 81 CB ARG A 8 2.761 4.792 -0.612 1.00 0.00 C ATOM 82 CG ARG A 8 2.257 5.459 -1.884 1.00 0.00 C ATOM 83 CD ARG A 8 2.891 6.827 -2.090 1.00 0.00 C ATOM 84 NE ARG A 8 4.350 6.761 -2.104 1.00 0.00 N ATOM 85 CZ ARG A 8 5.136 7.832 -2.159 1.00 0.00 C ATOM 86 NH1 ARG A 8 4.606 9.047 -2.192 1.00 0.00 N ATOM 87 NH2 ARG A 8 6.454 7.690 -2.176 1.00 0.00 N ATOM 0 H ARG A 8 0.366 4.689 0.084 1.00 0.00 H new ATOM 0 HA ARG A 8 2.226 2.784 -1.083 1.00 0.00 H new ATOM 0 HB2 ARG A 8 2.651 5.487 0.221 1.00 0.00 H new ATOM 0 HB3 ARG A 8 3.826 4.587 -0.717 1.00 0.00 H new ATOM 0 HG2 ARG A 8 2.478 4.823 -2.741 1.00 0.00 H new ATOM 0 HG3 ARG A 8 1.173 5.564 -1.835 1.00 0.00 H new ATOM 0 HD2 ARG A 8 2.539 7.251 -3.030 1.00 0.00 H new ATOM 0 HD3 ARG A 8 2.567 7.499 -1.296 1.00 0.00 H new ATOM 0 HE ARG A 8 4.791 5.842 -2.070 1.00 0.00 H new ATOM 0 HH11 ARG A 8 3.593 9.162 -2.175 1.00 0.00 H new ATOM 0 HH12 ARG A 8 5.212 9.867 -2.234 1.00 0.00 H new ATOM 0 HH21 ARG A 8 6.867 6.758 -2.147 1.00 0.00 H new ATOM 0 HH22 ARG A 8 7.055 8.513 -2.218 1.00 0.00 H new ATOM 101 N ILE A 9 2.560 1.612 1.158 1.00 0.00 N ATOM 102 CA ILE A 9 2.970 0.977 2.396 1.00 0.00 C ATOM 103 C ILE A 9 4.491 1.001 2.544 1.00 0.00 C ATOM 104 O ILE A 9 5.226 0.939 1.558 1.00 0.00 O ATOM 105 CB ILE A 9 2.484 -0.492 2.460 1.00 0.00 C ATOM 106 CG1 ILE A 9 3.361 -1.390 1.574 1.00 0.00 C ATOM 107 CG2 ILE A 9 1.022 -0.590 2.044 1.00 0.00 C ATOM 108 CD1 ILE A 9 2.580 -2.307 0.656 1.00 0.00 C ATOM 0 H ILE A 9 2.305 0.966 0.411 1.00 0.00 H new ATOM 0 HA ILE A 9 2.516 1.541 3.211 1.00 0.00 H new ATOM 0 HB ILE A 9 2.571 -0.838 3.490 1.00 0.00 H new ATOM 0 HG12 ILE A 9 4.014 -0.760 0.970 1.00 0.00 H new ATOM 0 HG13 ILE A 9 4.004 -1.995 2.213 1.00 0.00 H new ATOM 0 HG21 ILE A 9 0.698 -1.629 2.095 1.00 0.00 H new ATOM 0 HG22 ILE A 9 0.411 0.014 2.715 1.00 0.00 H new ATOM 0 HG23 ILE A 9 0.909 -0.225 1.023 1.00 0.00 H new ATOM 0 HD11 ILE A 9 3.273 -2.907 0.065 1.00 0.00 H new ATOM 0 HD12 ILE A 9 1.947 -2.965 1.251 1.00 0.00 H new ATOM 0 HD13 ILE A 9 1.957 -1.710 -0.010 1.00 0.00 H new ATOM 120 N GLN A 10 4.958 1.076 3.783 1.00 0.00 N ATOM 121 CA GLN A 10 6.390 1.086 4.064 1.00 0.00 C ATOM 122 C GLN A 10 6.838 -0.297 4.523 1.00 0.00 C ATOM 123 O GLN A 10 7.960 -0.479 4.994 1.00 0.00 O ATOM 124 CB GLN A 10 6.720 2.133 5.133 1.00 0.00 C ATOM 125 CG GLN A 10 6.005 1.909 6.459 1.00 0.00 C ATOM 126 CD GLN A 10 6.406 2.921 7.513 1.00 0.00 C ATOM 127 OE1 GLN A 10 7.046 2.581 8.507 1.00 0.00 O ATOM 128 NE2 GLN A 10 6.031 4.175 7.302 1.00 0.00 N ATOM 0 H GLN A 10 4.366 1.131 4.612 1.00 0.00 H new ATOM 0 HA GLN A 10 6.925 1.347 3.151 1.00 0.00 H new ATOM 0 HB2 GLN A 10 7.796 2.133 5.307 1.00 0.00 H new ATOM 0 HB3 GLN A 10 6.459 3.121 4.753 1.00 0.00 H new ATOM 0 HG2 GLN A 10 4.928 1.962 6.301 1.00 0.00 H new ATOM 0 HG3 GLN A 10 6.225 0.905 6.822 1.00 0.00 H new ATOM 0 HE21 GLN A 10 5.501 4.415 6.464 1.00 0.00 H new ATOM 0 HE22 GLN A 10 6.273 4.900 7.978 1.00 0.00 H new ATOM 137 N ARG A 11 5.938 -1.264 4.391 1.00 0.00 N ATOM 138 CA ARG A 11 6.206 -2.638 4.798 1.00 0.00 C ATOM 139 C ARG A 11 6.575 -3.497 3.592 1.00 0.00 C ATOM 140 O ARG A 11 6.815 -2.979 2.501 1.00 0.00 O ATOM 141 CB ARG A 11 4.968 -3.209 5.497 1.00 0.00 C ATOM 142 CG ARG A 11 4.431 -2.304 6.599 1.00 0.00 C ATOM 143 CD ARG A 11 3.113 -2.816 7.162 1.00 0.00 C ATOM 144 NE ARG A 11 3.268 -4.079 7.880 1.00 0.00 N ATOM 145 CZ ARG A 11 2.273 -4.689 8.522 1.00 0.00 C ATOM 146 NH1 ARG A 11 1.054 -4.165 8.514 1.00 0.00 N ATOM 147 NH2 ARG A 11 2.496 -5.826 9.167 1.00 0.00 N ATOM 0 H ARG A 11 5.007 -1.119 4.001 1.00 0.00 H new ATOM 0 HA ARG A 11 7.050 -2.646 5.488 1.00 0.00 H new ATOM 0 HB2 ARG A 11 4.185 -3.374 4.757 1.00 0.00 H new ATOM 0 HB3 ARG A 11 5.215 -4.182 5.922 1.00 0.00 H new ATOM 0 HG2 ARG A 11 5.166 -2.234 7.401 1.00 0.00 H new ATOM 0 HG3 ARG A 11 4.291 -1.297 6.206 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.693 -2.068 7.834 1.00 0.00 H new ATOM 0 HD3 ARG A 11 2.400 -2.949 6.348 1.00 0.00 H new ATOM 0 HE ARG A 11 4.189 -4.518 7.890 1.00 0.00 H new ATOM 0 HH11 ARG A 11 0.877 -3.293 8.015 1.00 0.00 H new ATOM 0 HH12 ARG A 11 0.294 -4.634 9.006 1.00 0.00 H new ATOM 0 HH21 ARG A 11 3.431 -6.235 9.172 1.00 0.00 H new ATOM 0 HH22 ARG A 11 1.733 -6.292 9.658 1.00 0.00 H new ATOM 161 N GLY A 12 6.616 -4.809 3.798 1.00 0.00 N ATOM 162 CA GLY A 12 6.951 -5.729 2.725 1.00 0.00 C ATOM 163 C GLY A 12 5.772 -6.596 2.330 1.00 0.00 C ATOM 164 O GLY A 12 4.675 -6.422 2.861 1.00 0.00 O ATOM 0 H GLY A 12 6.422 -5.255 4.695 1.00 0.00 H new ATOM 0 HA2 GLY A 12 7.293 -5.165 1.857 1.00 0.00 H new ATOM 0 HA3 GLY A 12 7.779 -6.365 3.038 1.00 0.00 H new ATOM 168 N PRO A 13 5.961 -7.546 1.397 1.00 0.00 N ATOM 169 CA PRO A 13 7.247 -7.788 0.739 1.00 0.00 C ATOM 170 C PRO A 13 7.487 -6.840 -0.433 1.00 0.00 C ATOM 171 O PRO A 13 6.785 -6.899 -1.443 1.00 0.00 O ATOM 172 CB PRO A 13 7.108 -9.227 0.247 1.00 0.00 C ATOM 173 CG PRO A 13 5.651 -9.389 -0.037 1.00 0.00 C ATOM 174 CD PRO A 13 4.917 -8.467 0.908 1.00 0.00 C ATOM 0 HA PRO A 13 8.093 -7.625 1.407 1.00 0.00 H new ATOM 0 HB2 PRO A 13 7.708 -9.400 -0.647 1.00 0.00 H new ATOM 0 HB3 PRO A 13 7.446 -9.938 1.001 1.00 0.00 H new ATOM 0 HG2 PRO A 13 5.429 -9.137 -1.074 1.00 0.00 H new ATOM 0 HG3 PRO A 13 5.341 -10.423 0.113 1.00 0.00 H new ATOM 0 HD2 PRO A 13 4.118 -7.929 0.399 1.00 0.00 H new ATOM 0 HD3 PRO A 13 4.458 -9.020 1.727 1.00 0.00 H new ATOM 182 N GLY A 14 8.480 -5.966 -0.293 1.00 0.00 N ATOM 183 CA GLY A 14 8.789 -5.018 -1.347 1.00 0.00 C ATOM 184 C GLY A 14 8.175 -3.656 -1.091 1.00 0.00 C ATOM 185 O GLY A 14 6.977 -3.547 -0.831 1.00 0.00 O ATOM 0 H GLY A 14 9.076 -5.898 0.532 1.00 0.00 H new ATOM 0 HA2 GLY A 14 9.871 -4.916 -1.436 1.00 0.00 H new ATOM 0 HA3 GLY A 14 8.426 -5.405 -2.299 1.00 0.00 H new ATOM 189 N ARG A 15 8.997 -2.616 -1.161 1.00 0.00 N ATOM 190 CA ARG A 15 8.532 -1.254 -0.933 1.00 0.00 C ATOM 191 C ARG A 15 7.656 -0.782 -2.089 1.00 0.00 C ATOM 192 O ARG A 15 8.158 -0.331 -3.118 1.00 0.00 O ATOM 193 CB ARG A 15 9.731 -0.316 -0.757 1.00 0.00 C ATOM 194 CG ARG A 15 10.663 -0.717 0.380 1.00 0.00 C ATOM 195 CD ARG A 15 9.959 -0.687 1.730 1.00 0.00 C ATOM 196 NE ARG A 15 10.878 -0.987 2.828 1.00 0.00 N ATOM 197 CZ ARG A 15 10.945 -0.285 3.957 1.00 0.00 C ATOM 198 NH1 ARG A 15 10.171 0.779 4.136 1.00 0.00 N ATOM 199 NH2 ARG A 15 11.796 -0.644 4.907 1.00 0.00 N ATOM 0 H ARG A 15 9.992 -2.691 -1.374 1.00 0.00 H new ATOM 0 HA ARG A 15 7.932 -1.239 -0.023 1.00 0.00 H new ATOM 0 HB2 ARG A 15 10.299 -0.288 -1.687 1.00 0.00 H new ATOM 0 HB3 ARG A 15 9.366 0.695 -0.576 1.00 0.00 H new ATOM 0 HG2 ARG A 15 11.051 -1.719 0.195 1.00 0.00 H new ATOM 0 HG3 ARG A 15 11.519 -0.043 0.402 1.00 0.00 H new ATOM 0 HD2 ARG A 15 9.514 0.296 1.886 1.00 0.00 H new ATOM 0 HD3 ARG A 15 9.143 -1.410 1.731 1.00 0.00 H new ATOM 0 HE ARG A 15 11.506 -1.783 2.722 1.00 0.00 H new ATOM 0 HH11 ARG A 15 9.519 1.064 3.405 1.00 0.00 H new ATOM 0 HH12 ARG A 15 10.229 1.311 5.004 1.00 0.00 H new ATOM 0 HH21 ARG A 15 12.398 -1.456 4.772 1.00 0.00 H new ATOM 0 HH22 ARG A 15 11.849 -0.108 5.773 1.00 0.00 H new ATOM 213 N ALA A 16 6.343 -0.895 -1.910 1.00 0.00 N ATOM 214 CA ALA A 16 5.382 -0.487 -2.931 1.00 0.00 C ATOM 215 C ALA A 16 4.045 -0.148 -2.293 1.00 0.00 C ATOM 216 O ALA A 16 3.890 -0.248 -1.081 1.00 0.00 O ATOM 217 CB ALA A 16 5.214 -1.593 -3.965 1.00 0.00 C ATOM 0 H ALA A 16 5.918 -1.268 -1.061 1.00 0.00 H new ATOM 0 HA ALA A 16 5.760 0.404 -3.432 1.00 0.00 H new ATOM 0 HB1 ALA A 16 4.495 -1.278 -4.721 1.00 0.00 H new ATOM 0 HB2 ALA A 16 6.174 -1.797 -4.439 1.00 0.00 H new ATOM 0 HB3 ALA A 16 4.852 -2.497 -3.475 1.00 0.00 H new ATOM 223 N PHE A 17 3.081 0.253 -3.108 1.00 0.00 N ATOM 224 CA PHE A 17 1.761 0.598 -2.590 1.00 0.00 C ATOM 225 C PHE A 17 0.761 -0.518 -2.879 1.00 0.00 C ATOM 226 O PHE A 17 0.862 -1.209 -3.895 1.00 0.00 O ATOM 227 CB PHE A 17 1.280 1.938 -3.165 1.00 0.00 C ATOM 228 CG PHE A 17 0.450 1.833 -4.408 1.00 0.00 C ATOM 229 CD1 PHE A 17 0.904 1.130 -5.509 1.00 0.00 C ATOM 230 CD2 PHE A 17 -0.787 2.458 -4.474 1.00 0.00 C ATOM 231 CE1 PHE A 17 0.142 1.047 -6.658 1.00 0.00 C ATOM 232 CE2 PHE A 17 -1.555 2.376 -5.624 1.00 0.00 C ATOM 233 CZ PHE A 17 -1.088 1.672 -6.715 1.00 0.00 C ATOM 0 H PHE A 17 3.183 0.348 -4.118 1.00 0.00 H new ATOM 0 HA PHE A 17 1.836 0.710 -1.508 1.00 0.00 H new ATOM 0 HB2 PHE A 17 0.700 2.456 -2.402 1.00 0.00 H new ATOM 0 HB3 PHE A 17 2.151 2.558 -3.379 1.00 0.00 H new ATOM 0 HD1 PHE A 17 1.866 0.640 -5.470 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -1.154 3.012 -3.623 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.508 0.494 -7.511 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -2.518 2.863 -5.667 1.00 0.00 H new ATOM 0 HZ PHE A 17 -1.684 1.610 -7.613 1.00 0.00 H new ATOM 243 N VAL A 18 -0.197 -0.692 -1.975 1.00 0.00 N ATOM 244 CA VAL A 18 -1.221 -1.726 -2.119 1.00 0.00 C ATOM 245 C VAL A 18 -2.609 -1.116 -2.186 1.00 0.00 C ATOM 246 O VAL A 18 -2.796 0.051 -1.854 1.00 0.00 O ATOM 247 CB VAL A 18 -1.181 -2.744 -0.960 1.00 0.00 C ATOM 248 CG1 VAL A 18 0.116 -3.528 -0.991 1.00 0.00 C ATOM 249 CG2 VAL A 18 -1.372 -2.059 0.390 1.00 0.00 C ATOM 0 H VAL A 18 -0.288 -0.128 -1.130 1.00 0.00 H new ATOM 0 HA VAL A 18 -1.003 -2.246 -3.052 1.00 0.00 H new ATOM 0 HB VAL A 18 -2.010 -3.440 -1.093 1.00 0.00 H new ATOM 0 HG11 VAL A 18 0.129 -4.242 -0.167 1.00 0.00 H new ATOM 0 HG12 VAL A 18 0.195 -4.064 -1.937 1.00 0.00 H new ATOM 0 HG13 VAL A 18 0.958 -2.843 -0.891 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -1.339 -2.805 1.184 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -0.577 -1.329 0.543 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -2.337 -1.553 0.408 1.00 0.00 H new ATOM 259 N THR A 19 -3.580 -1.911 -2.609 1.00 0.00 N ATOM 260 CA THR A 19 -4.953 -1.436 -2.711 1.00 0.00 C ATOM 261 C THR A 19 -5.771 -1.858 -1.492 1.00 0.00 C ATOM 262 O THR A 19 -5.464 -2.850 -0.833 1.00 0.00 O ATOM 263 CB THR A 19 -5.590 -1.938 -4.008 1.00 0.00 C ATOM 264 OG1 THR A 19 -4.854 -1.462 -5.123 1.00 0.00 O ATOM 265 CG2 THR A 19 -7.028 -1.495 -4.195 1.00 0.00 C ATOM 0 H THR A 19 -3.445 -2.883 -2.886 1.00 0.00 H new ATOM 0 HA THR A 19 -4.942 -0.346 -2.735 1.00 0.00 H new ATOM 0 HB THR A 19 -5.575 -3.026 -3.938 1.00 0.00 H new ATOM 0 HG1 THR A 19 -4.826 -0.483 -5.103 1.00 0.00 H new ATOM 0 HG21 THR A 19 -7.411 -1.890 -5.136 1.00 0.00 H new ATOM 0 HG22 THR A 19 -7.634 -1.870 -3.371 1.00 0.00 H new ATOM 0 HG23 THR A 19 -7.074 -0.406 -4.213 1.00 0.00 H new ATOM 273 N ILE A 20 -6.801 -1.074 -1.201 1.00 0.00 N ATOM 274 CA ILE A 20 -7.684 -1.309 -0.066 1.00 0.00 C ATOM 275 C ILE A 20 -9.089 -1.653 -0.550 1.00 0.00 C ATOM 276 O ILE A 20 -9.432 -1.412 -1.710 1.00 0.00 O ATOM 277 CB ILE A 20 -7.757 -0.054 0.837 1.00 0.00 C ATOM 278 CG1 ILE A 20 -6.370 0.579 0.991 1.00 0.00 C ATOM 279 CG2 ILE A 20 -8.327 -0.403 2.206 1.00 0.00 C ATOM 280 CD1 ILE A 20 -6.364 1.825 1.851 1.00 0.00 C ATOM 0 H ILE A 20 -7.049 -0.251 -1.750 1.00 0.00 H new ATOM 0 HA ILE A 20 -7.279 -2.143 0.507 1.00 0.00 H new ATOM 0 HB ILE A 20 -8.421 0.666 0.359 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -5.691 -0.155 1.425 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -5.982 0.828 0.003 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -8.368 0.495 2.823 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -9.332 -0.810 2.089 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -7.689 -1.144 2.687 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -5.349 2.218 1.915 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -7.017 2.577 1.407 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -6.722 1.579 2.851 1.00 0.00 H new ATOM 292 N GLY A 21 -9.898 -2.209 0.343 1.00 0.00 N ATOM 293 CA GLY A 21 -11.257 -2.574 -0.006 1.00 0.00 C ATOM 294 C GLY A 21 -11.834 -3.594 0.952 1.00 0.00 C ATOM 295 O GLY A 21 -11.212 -3.829 2.009 1.00 0.00 O ATOM 0 H GLY A 21 -9.635 -2.414 1.307 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -11.883 -1.682 -0.006 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -11.276 -2.977 -1.019 1.00 0.00 H new