USER MOD reduce.3.24.130724 H: found=0, std=0, add=126, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 124 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 Single : A 1 GLY N :NH3+ 144:sc= -2.06 (180deg=-3.78!) USER MOD Single : A 17 THR OG1 : rot 180:sc= -0.0418 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.515 -0.771 1.749 1.00 0.00 N ATOM 2 CA GLY A 1 -12.806 -2.148 2.078 1.00 0.00 C ATOM 3 C GLY A 1 -12.220 -3.080 1.037 1.00 0.00 C ATOM 4 O GLY A 1 -12.664 -4.215 0.864 1.00 0.00 O ATOM 0 H1 GLY A 1 -13.322 -0.172 2.017 1.00 0.00 H new ATOM 0 H2 GLY A 1 -11.668 -0.462 2.267 1.00 0.00 H new ATOM 0 H3 GLY A 1 -12.346 -0.687 0.726 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -12.397 -2.387 3.060 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -13.885 -2.293 2.138 1.00 0.00 H new ATOM 8 N ASP A 2 -11.245 -2.582 0.339 1.00 0.00 N ATOM 9 CA ASP A 2 -10.583 -3.288 -0.723 1.00 0.00 C ATOM 10 C ASP A 2 -9.088 -3.190 -0.526 1.00 0.00 C ATOM 11 O ASP A 2 -8.563 -2.121 -0.198 1.00 0.00 O ATOM 12 CB ASP A 2 -11.002 -2.674 -2.064 1.00 0.00 C ATOM 13 CG ASP A 2 -10.167 -3.133 -3.227 1.00 0.00 C ATOM 14 OD1 ASP A 2 -10.286 -4.287 -3.648 1.00 0.00 O ATOM 15 OD2 ASP A 2 -9.407 -2.303 -3.764 1.00 0.00 O ATOM 0 H ASP A 2 -10.875 -1.645 0.495 1.00 0.00 H new ATOM 0 HA ASP A 2 -10.864 -4.341 -0.717 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -12.046 -2.923 -2.257 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -10.941 -1.588 -1.991 1.00 0.00 H new ATOM 20 N CYS A 3 -8.408 -4.270 -0.654 1.00 0.00 N ATOM 21 CA CYS A 3 -6.998 -4.240 -0.476 1.00 0.00 C ATOM 22 C CYS A 3 -6.285 -3.975 -1.762 1.00 0.00 C ATOM 23 O CYS A 3 -6.575 -4.564 -2.799 1.00 0.00 O ATOM 24 CB CYS A 3 -6.477 -5.469 0.214 1.00 0.00 C ATOM 25 SG CYS A 3 -7.246 -5.767 1.853 1.00 0.00 S ATOM 0 H CYS A 3 -8.800 -5.184 -0.880 1.00 0.00 H new ATOM 0 HA CYS A 3 -6.786 -3.404 0.190 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.651 -6.336 -0.424 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.398 -5.377 0.339 1.00 0.00 H new ATOM 30 N ARG A 4 -5.368 -3.092 -1.671 1.00 0.00 N ATOM 31 CA ARG A 4 -4.589 -2.616 -2.784 1.00 0.00 C ATOM 32 C ARG A 4 -3.128 -2.618 -2.394 1.00 0.00 C ATOM 33 O ARG A 4 -2.775 -2.276 -1.262 1.00 0.00 O ATOM 34 CB ARG A 4 -5.084 -1.214 -3.191 1.00 0.00 C ATOM 35 CG ARG A 4 -4.212 -0.480 -4.197 1.00 0.00 C ATOM 36 CD ARG A 4 -4.922 0.741 -4.755 1.00 0.00 C ATOM 37 NE ARG A 4 -6.032 0.355 -5.637 1.00 0.00 N ATOM 38 CZ ARG A 4 -6.913 1.190 -6.195 1.00 0.00 C ATOM 39 NH1 ARG A 4 -6.949 2.475 -5.852 1.00 0.00 N ATOM 40 NH2 ARG A 4 -7.780 0.720 -7.073 1.00 0.00 N ATOM 0 H ARG A 4 -5.116 -2.651 -0.787 1.00 0.00 H new ATOM 0 HA ARG A 4 -4.706 -3.268 -3.650 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -6.087 -1.308 -3.606 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -5.167 -0.602 -2.293 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -3.280 -0.175 -3.720 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -3.947 -1.154 -5.012 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -5.301 1.351 -3.935 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -4.212 1.356 -5.308 1.00 0.00 H new ATOM 0 HE ARG A 4 -6.139 -0.639 -5.841 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -6.298 2.835 -5.154 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -7.627 3.100 -6.287 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -7.772 -0.270 -7.318 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -8.458 1.347 -7.506 1.00 0.00 H new ATOM 54 N CYS A 5 -2.280 -3.012 -3.286 1.00 0.00 N ATOM 55 CA CYS A 5 -0.903 -3.127 -2.940 1.00 0.00 C ATOM 56 C CYS A 5 -0.080 -1.983 -3.470 1.00 0.00 C ATOM 57 O CYS A 5 -0.332 -1.461 -4.555 1.00 0.00 O ATOM 58 CB CYS A 5 -0.355 -4.491 -3.314 1.00 0.00 C ATOM 59 SG CYS A 5 -1.377 -5.872 -2.652 1.00 0.00 S ATOM 0 H CYS A 5 -2.512 -3.257 -4.248 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.827 -3.051 -1.855 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.302 -4.572 -4.400 1.00 0.00 H new ATOM 0 HB3 CYS A 5 0.663 -4.585 -2.937 1.00 0.00 H new ATOM 64 N LEU A 6 0.873 -1.586 -2.684 1.00 0.00 N ATOM 65 CA LEU A 6 1.740 -0.473 -2.970 1.00 0.00 C ATOM 66 C LEU A 6 3.164 -0.925 -2.765 1.00 0.00 C ATOM 67 O LEU A 6 3.444 -1.702 -1.845 1.00 0.00 O ATOM 68 CB LEU A 6 1.413 0.672 -1.997 1.00 0.00 C ATOM 69 CG LEU A 6 2.254 1.947 -2.110 1.00 0.00 C ATOM 70 CD1 LEU A 6 2.030 2.637 -3.448 1.00 0.00 C ATOM 71 CD2 LEU A 6 1.944 2.886 -0.956 1.00 0.00 C ATOM 0 H LEU A 6 1.080 -2.040 -1.794 1.00 0.00 H new ATOM 0 HA LEU A 6 1.603 -0.125 -3.994 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.367 0.944 -2.135 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.512 0.291 -0.981 1.00 0.00 H new ATOM 0 HG LEU A 6 3.306 1.668 -2.056 1.00 0.00 H new ATOM 0 HD11 LEU A 6 2.640 3.539 -3.499 1.00 0.00 H new ATOM 0 HD12 LEU A 6 2.311 1.962 -4.257 1.00 0.00 H new ATOM 0 HD13 LEU A 6 0.978 2.905 -3.548 1.00 0.00 H new ATOM 0 HD21 LEU A 6 2.549 3.788 -1.049 1.00 0.00 H new ATOM 0 HD22 LEU A 6 0.888 3.153 -0.978 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.173 2.391 -0.012 1.00 0.00 H new ATOM 83 N CYS A 7 4.055 -0.489 -3.592 1.00 0.00 N ATOM 84 CA CYS A 7 5.416 -0.886 -3.428 1.00 0.00 C ATOM 85 C CYS A 7 6.271 0.321 -3.192 1.00 0.00 C ATOM 86 O CYS A 7 5.950 1.423 -3.647 1.00 0.00 O ATOM 87 CB CYS A 7 5.933 -1.643 -4.638 1.00 0.00 C ATOM 88 SG CYS A 7 4.854 -3.007 -5.222 1.00 0.00 S ATOM 0 H CYS A 7 3.871 0.134 -4.378 1.00 0.00 H new ATOM 0 HA CYS A 7 5.464 -1.554 -2.568 1.00 0.00 H new ATOM 0 HB2 CYS A 7 6.074 -0.937 -5.456 1.00 0.00 H new ATOM 0 HB3 CYS A 7 6.914 -2.054 -4.398 1.00 0.00 H new ATOM 93 N ARG A 8 7.312 0.128 -2.452 1.00 0.00 N ATOM 94 CA ARG A 8 8.276 1.147 -2.163 1.00 0.00 C ATOM 95 C ARG A 8 9.544 0.523 -1.693 1.00 0.00 C ATOM 96 O ARG A 8 9.509 -0.424 -0.907 1.00 0.00 O ATOM 97 CB ARG A 8 7.751 2.200 -1.171 1.00 0.00 C ATOM 98 CG ARG A 8 7.055 1.660 0.069 1.00 0.00 C ATOM 99 CD ARG A 8 6.552 2.816 0.902 1.00 0.00 C ATOM 100 NE ARG A 8 5.596 2.417 1.933 1.00 0.00 N ATOM 101 CZ ARG A 8 4.536 3.162 2.279 1.00 0.00 C ATOM 102 NH1 ARG A 8 4.314 4.334 1.675 1.00 0.00 N ATOM 103 NH2 ARG A 8 3.696 2.733 3.210 1.00 0.00 N ATOM 0 H ARG A 8 7.525 -0.769 -2.017 1.00 0.00 H new ATOM 0 HA ARG A 8 8.474 1.691 -3.087 1.00 0.00 H new ATOM 0 HB2 ARG A 8 8.589 2.819 -0.852 1.00 0.00 H new ATOM 0 HB3 ARG A 8 7.055 2.852 -1.699 1.00 0.00 H new ATOM 0 HG2 ARG A 8 6.225 1.015 -0.218 1.00 0.00 H new ATOM 0 HG3 ARG A 8 7.746 1.050 0.651 1.00 0.00 H new ATOM 0 HD2 ARG A 8 7.401 3.309 1.376 1.00 0.00 H new ATOM 0 HD3 ARG A 8 6.083 3.549 0.246 1.00 0.00 H new ATOM 0 HE ARG A 8 5.742 1.529 2.413 1.00 0.00 H new ATOM 0 HH11 ARG A 8 4.951 4.663 0.950 1.00 0.00 H new ATOM 0 HH12 ARG A 8 3.507 4.899 1.939 1.00 0.00 H new ATOM 0 HH21 ARG A 8 3.855 1.834 3.665 1.00 0.00 H new ATOM 0 HH22 ARG A 8 2.891 3.302 3.471 1.00 0.00 H new ATOM 117 N ARG A 9 10.659 0.991 -2.244 1.00 0.00 N ATOM 118 CA ARG A 9 11.994 0.530 -1.863 1.00 0.00 C ATOM 119 C ARG A 9 12.118 -0.993 -2.097 1.00 0.00 C ATOM 120 O ARG A 9 12.681 -1.738 -1.303 1.00 0.00 O ATOM 121 CB ARG A 9 12.292 0.967 -0.407 1.00 0.00 C ATOM 122 CG ARG A 9 13.674 0.629 0.141 1.00 0.00 C ATOM 123 CD ARG A 9 13.854 1.236 1.515 1.00 0.00 C ATOM 124 NE ARG A 9 12.725 0.915 2.400 1.00 0.00 N ATOM 125 CZ ARG A 9 12.446 1.536 3.551 1.00 0.00 C ATOM 126 NH1 ARG A 9 13.296 2.414 4.075 1.00 0.00 N ATOM 127 NH2 ARG A 9 11.324 1.253 4.188 1.00 0.00 N ATOM 0 H ARG A 9 10.664 1.705 -2.972 1.00 0.00 H new ATOM 0 HA ARG A 9 12.756 0.992 -2.491 1.00 0.00 H new ATOM 0 HB2 ARG A 9 12.155 2.046 -0.341 1.00 0.00 H new ATOM 0 HB3 ARG A 9 11.547 0.510 0.244 1.00 0.00 H new ATOM 0 HG2 ARG A 9 13.798 -0.453 0.194 1.00 0.00 H new ATOM 0 HG3 ARG A 9 14.443 1.005 -0.534 1.00 0.00 H new ATOM 0 HD2 ARG A 9 14.780 0.868 1.957 1.00 0.00 H new ATOM 0 HD3 ARG A 9 13.951 2.318 1.426 1.00 0.00 H new ATOM 0 HE ARG A 9 12.105 0.158 2.113 1.00 0.00 H new ATOM 0 HH11 ARG A 9 14.174 2.621 3.598 1.00 0.00 H new ATOM 0 HH12 ARG A 9 13.070 2.880 4.954 1.00 0.00 H new ATOM 0 HH21 ARG A 9 10.678 0.565 3.801 1.00 0.00 H new ATOM 0 HH22 ARG A 9 11.104 1.722 5.066 1.00 0.00 H new ATOM 141 N GLY A 10 11.532 -1.432 -3.198 1.00 0.00 N ATOM 142 CA GLY A 10 11.592 -2.820 -3.601 1.00 0.00 C ATOM 143 C GLY A 10 10.699 -3.744 -2.787 1.00 0.00 C ATOM 144 O GLY A 10 10.710 -4.957 -3.004 1.00 0.00 O ATOM 0 H GLY A 10 11.003 -0.835 -3.834 1.00 0.00 H new ATOM 0 HA2 GLY A 10 11.311 -2.894 -4.652 1.00 0.00 H new ATOM 0 HA3 GLY A 10 12.623 -3.166 -3.521 1.00 0.00 H new ATOM 148 N VAL A 11 9.930 -3.190 -1.873 1.00 0.00 N ATOM 149 CA VAL A 11 9.071 -3.980 -1.022 1.00 0.00 C ATOM 150 C VAL A 11 7.628 -3.673 -1.365 1.00 0.00 C ATOM 151 O VAL A 11 7.249 -2.504 -1.470 1.00 0.00 O ATOM 152 CB VAL A 11 9.335 -3.659 0.483 1.00 0.00 C ATOM 153 CG1 VAL A 11 8.430 -4.473 1.400 1.00 0.00 C ATOM 154 CG2 VAL A 11 10.798 -3.899 0.843 1.00 0.00 C ATOM 0 H VAL A 11 9.884 -2.186 -1.701 1.00 0.00 H new ATOM 0 HA VAL A 11 9.280 -5.037 -1.186 1.00 0.00 H new ATOM 0 HB VAL A 11 9.104 -2.604 0.631 1.00 0.00 H new ATOM 0 HG11 VAL A 11 8.644 -4.222 2.439 1.00 0.00 H new ATOM 0 HG12 VAL A 11 7.387 -4.245 1.179 1.00 0.00 H new ATOM 0 HG13 VAL A 11 8.611 -5.536 1.239 1.00 0.00 H new ATOM 0 HG21 VAL A 11 10.956 -3.668 1.896 1.00 0.00 H new ATOM 0 HG22 VAL A 11 11.052 -4.943 0.658 1.00 0.00 H new ATOM 0 HG23 VAL A 11 11.433 -3.258 0.232 1.00 0.00 H new ATOM 164 N CYS A 12 6.838 -4.691 -1.593 1.00 0.00 N ATOM 165 CA CYS A 12 5.441 -4.484 -1.875 1.00 0.00 C ATOM 166 C CYS A 12 4.612 -4.882 -0.703 1.00 0.00 C ATOM 167 O CYS A 12 4.654 -6.034 -0.248 1.00 0.00 O ATOM 168 CB CYS A 12 4.978 -5.205 -3.129 1.00 0.00 C ATOM 169 SG CYS A 12 5.837 -4.693 -4.661 1.00 0.00 S ATOM 0 H CYS A 12 7.136 -5.666 -1.589 1.00 0.00 H new ATOM 0 HA CYS A 12 5.310 -3.418 -2.064 1.00 0.00 H new ATOM 0 HB2 CYS A 12 5.119 -6.277 -2.989 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.908 -5.038 -3.254 1.00 0.00 H new ATOM 174 N ARG A 13 3.882 -3.943 -0.211 1.00 0.00 N ATOM 175 CA ARG A 13 3.045 -4.126 0.935 1.00 0.00 C ATOM 176 C ARG A 13 1.607 -3.770 0.576 1.00 0.00 C ATOM 177 O ARG A 13 1.364 -2.911 -0.270 1.00 0.00 O ATOM 178 CB ARG A 13 3.581 -3.297 2.105 1.00 0.00 C ATOM 179 CG ARG A 13 2.702 -3.326 3.326 1.00 0.00 C ATOM 180 CD ARG A 13 3.352 -2.649 4.512 1.00 0.00 C ATOM 181 NE ARG A 13 4.533 -3.377 4.996 1.00 0.00 N ATOM 182 CZ ARG A 13 4.605 -3.996 6.183 1.00 0.00 C ATOM 183 NH1 ARG A 13 3.522 -4.105 6.953 1.00 0.00 N ATOM 184 NH2 ARG A 13 5.741 -4.542 6.580 1.00 0.00 N ATOM 0 H ARG A 13 3.846 -3.001 -0.600 1.00 0.00 H new ATOM 0 HA ARG A 13 3.055 -5.170 1.250 1.00 0.00 H new ATOM 0 HB2 ARG A 13 4.572 -3.664 2.374 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.701 -2.263 1.780 1.00 0.00 H new ATOM 0 HG2 ARG A 13 1.755 -2.834 3.102 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.471 -4.360 3.581 1.00 0.00 H new ATOM 0 HD2 ARG A 13 3.642 -1.636 4.234 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.626 -2.562 5.320 1.00 0.00 H new ATOM 0 HE ARG A 13 5.352 -3.414 4.389 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.632 -3.716 6.640 1.00 0.00 H new ATOM 0 HH12 ARG A 13 3.583 -4.577 7.855 1.00 0.00 H new ATOM 0 HH21 ARG A 13 6.566 -4.493 5.983 1.00 0.00 H new ATOM 0 HH22 ARG A 13 5.792 -5.012 7.484 1.00 0.00 H new ATOM 198 N CYS A 14 0.665 -4.436 1.176 1.00 0.00 N ATOM 199 CA CYS A 14 -0.700 -4.218 0.833 1.00 0.00 C ATOM 200 C CYS A 14 -1.452 -3.466 1.915 1.00 0.00 C ATOM 201 O CYS A 14 -1.406 -3.813 3.101 1.00 0.00 O ATOM 202 CB CYS A 14 -1.375 -5.527 0.424 1.00 0.00 C ATOM 203 SG CYS A 14 -0.469 -6.420 -0.913 1.00 0.00 S ATOM 0 H CYS A 14 0.821 -5.133 1.904 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.727 -3.565 -0.039 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -1.455 -6.176 1.296 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -2.391 -5.316 0.089 1.00 0.00 H new ATOM 208 N ILE A 15 -2.106 -2.414 1.500 1.00 0.00 N ATOM 209 CA ILE A 15 -2.884 -1.579 2.373 1.00 0.00 C ATOM 210 C ILE A 15 -4.346 -1.756 1.979 1.00 0.00 C ATOM 211 O ILE A 15 -4.644 -2.071 0.823 1.00 0.00 O ATOM 212 CB ILE A 15 -2.443 -0.070 2.258 1.00 0.00 C ATOM 213 CG1 ILE A 15 -3.227 0.814 3.248 1.00 0.00 C ATOM 214 CG2 ILE A 15 -2.581 0.449 0.820 1.00 0.00 C ATOM 215 CD1 ILE A 15 -2.845 2.278 3.220 1.00 0.00 C ATOM 0 H ILE A 15 -2.112 -2.108 0.527 1.00 0.00 H new ATOM 0 HA ILE A 15 -2.731 -1.867 3.413 1.00 0.00 H new ATOM 0 HB ILE A 15 -1.387 -0.015 2.524 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -4.291 0.725 3.031 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -3.075 0.431 4.257 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -2.268 1.492 0.778 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -1.952 -0.145 0.157 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -3.621 0.369 0.502 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -3.446 2.825 3.947 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -1.789 2.383 3.469 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -3.025 2.682 2.224 1.00 0.00 H new ATOM 227 N CYS A 16 -5.243 -1.617 2.892 1.00 0.00 N ATOM 228 CA CYS A 16 -6.619 -1.794 2.543 1.00 0.00 C ATOM 229 C CYS A 16 -7.386 -0.516 2.806 1.00 0.00 C ATOM 230 O CYS A 16 -7.225 0.115 3.843 1.00 0.00 O ATOM 231 CB CYS A 16 -7.222 -3.011 3.262 1.00 0.00 C ATOM 232 SG CYS A 16 -6.212 -4.546 3.116 1.00 0.00 S ATOM 0 H CYS A 16 -5.060 -1.386 3.869 1.00 0.00 H new ATOM 0 HA CYS A 16 -6.695 -2.006 1.477 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -7.348 -2.771 4.318 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.216 -3.203 2.858 1.00 0.00 H new ATOM 237 N THR A 17 -8.147 -0.098 1.830 1.00 0.00 N ATOM 238 CA THR A 17 -8.935 1.111 1.887 1.00 0.00 C ATOM 239 C THR A 17 -10.152 0.857 1.017 1.00 0.00 C ATOM 240 O THR A 17 -10.058 0.052 0.100 1.00 0.00 O ATOM 241 CB THR A 17 -8.116 2.294 1.307 1.00 0.00 C ATOM 242 OG1 THR A 17 -6.835 2.338 1.954 1.00 0.00 O ATOM 243 CG2 THR A 17 -8.823 3.630 1.519 1.00 0.00 C ATOM 0 H THR A 17 -8.241 -0.601 0.948 1.00 0.00 H new ATOM 0 HA THR A 17 -9.216 1.362 2.910 1.00 0.00 H new ATOM 0 HB THR A 17 -8.006 2.134 0.234 1.00 0.00 H new ATOM 0 HG1 THR A 17 -6.311 3.082 1.591 1.00 0.00 H new ATOM 0 HG21 THR A 17 -8.217 4.433 1.099 1.00 0.00 H new ATOM 0 HG22 THR A 17 -9.794 3.611 1.024 1.00 0.00 H new ATOM 0 HG23 THR A 17 -8.964 3.802 2.586 1.00 0.00 H new