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+ 154:sc= -0.677 (180deg=-1.44) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.597 -0.445 1.496 1.00 0.00 N ATOM 2 CA GLY A 1 -13.151 -1.759 1.269 1.00 0.00 C ATOM 3 C GLY A 1 -12.468 -2.491 0.139 1.00 0.00 C ATOM 4 O GLY A 1 -13.001 -3.469 -0.398 1.00 0.00 O ATOM 0 H1 GLY A 1 -13.319 0.166 1.929 1.00 0.00 H new ATOM 0 H2 GLY A 1 -11.778 -0.519 2.133 1.00 0.00 H new ATOM 0 H3 GLY A 1 -12.295 -0.034 0.590 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -13.065 -2.348 2.182 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -14.214 -1.667 1.047 1.00 0.00 H new ATOM 8 N ASP A 2 -11.319 -2.016 -0.245 1.00 0.00 N ATOM 9 CA ASP A 2 -10.559 -2.615 -1.316 1.00 0.00 C ATOM 10 C ASP A 2 -9.126 -2.780 -0.899 1.00 0.00 C ATOM 11 O ASP A 2 -8.526 -1.863 -0.324 1.00 0.00 O ATOM 12 CB ASP A 2 -10.665 -1.754 -2.584 1.00 0.00 C ATOM 13 CG ASP A 2 -9.662 -2.139 -3.654 1.00 0.00 C ATOM 14 OD1 ASP A 2 -9.891 -3.121 -4.372 1.00 0.00 O ATOM 15 OD2 ASP A 2 -8.623 -1.455 -3.781 1.00 0.00 O ATOM 0 H ASP A 2 -10.876 -1.199 0.175 1.00 0.00 H new ATOM 0 HA ASP A 2 -10.968 -3.601 -1.537 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -11.672 -1.841 -2.991 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -10.518 -0.707 -2.318 1.00 0.00 H new ATOM 20 N CYS A 3 -8.583 -3.938 -1.123 1.00 0.00 N ATOM 21 CA CYS A 3 -7.216 -4.164 -0.792 1.00 0.00 C ATOM 22 C CYS A 3 -6.332 -3.838 -1.935 1.00 0.00 C ATOM 23 O CYS A 3 -6.574 -4.229 -3.084 1.00 0.00 O ATOM 24 CB CYS A 3 -6.965 -5.538 -0.265 1.00 0.00 C ATOM 25 SG CYS A 3 -7.921 -5.909 1.250 1.00 0.00 S ATOM 0 H CYS A 3 -9.067 -4.737 -1.533 1.00 0.00 H new ATOM 0 HA CYS A 3 -6.972 -3.485 0.025 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -7.217 -6.268 -1.035 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.902 -5.651 -0.054 1.00 0.00 H new ATOM 30 N ARG A 4 -5.326 -3.137 -1.626 1.00 0.00 N ATOM 31 CA ARG A 4 -4.431 -2.605 -2.592 1.00 0.00 C ATOM 32 C ARG A 4 -3.008 -2.802 -2.140 1.00 0.00 C ATOM 33 O ARG A 4 -2.646 -2.450 -1.011 1.00 0.00 O ATOM 34 CB ARG A 4 -4.723 -1.116 -2.791 1.00 0.00 C ATOM 35 CG ARG A 4 -3.828 -0.439 -3.802 1.00 0.00 C ATOM 36 CD ARG A 4 -4.200 1.014 -3.988 1.00 0.00 C ATOM 37 NE ARG A 4 -3.369 1.652 -5.009 1.00 0.00 N ATOM 38 CZ ARG A 4 -3.490 2.914 -5.427 1.00 0.00 C ATOM 39 NH1 ARG A 4 -4.413 3.709 -4.906 1.00 0.00 N ATOM 40 NH2 ARG A 4 -2.698 3.369 -6.380 1.00 0.00 N ATOM 0 H ARG A 4 -5.082 -2.901 -0.664 1.00 0.00 H new ATOM 0 HA ARG A 4 -4.569 -3.126 -3.539 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -5.760 -1.000 -3.105 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -4.621 -0.606 -1.833 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -2.790 -0.511 -3.476 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -3.899 -0.959 -4.757 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -5.250 1.089 -4.272 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -4.087 1.544 -3.042 1.00 0.00 H new ATOM 0 HE ARG A 4 -2.636 1.086 -5.437 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -5.038 3.358 -4.180 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -4.499 4.672 -5.231 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -1.996 2.757 -6.795 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -2.788 4.333 -6.701 1.00 0.00 H new ATOM 54 N CYS A 5 -2.220 -3.391 -2.969 1.00 0.00 N ATOM 55 CA CYS A 5 -0.844 -3.536 -2.651 1.00 0.00 C ATOM 56 C CYS A 5 -0.069 -2.418 -3.281 1.00 0.00 C ATOM 57 O CYS A 5 -0.333 -2.012 -4.413 1.00 0.00 O ATOM 58 CB CYS A 5 -0.288 -4.894 -3.031 1.00 0.00 C ATOM 59 SG CYS A 5 -1.195 -6.315 -2.302 1.00 0.00 S ATOM 0 H CYS A 5 -2.503 -3.779 -3.869 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.741 -3.478 -1.567 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.302 -4.988 -4.117 1.00 0.00 H new ATOM 0 HB3 CYS A 5 0.755 -4.946 -2.720 1.00 0.00 H new ATOM 64 N LEU A 6 0.833 -1.908 -2.539 1.00 0.00 N ATOM 65 CA LEU A 6 1.641 -0.797 -2.950 1.00 0.00 C ATOM 66 C LEU A 6 3.081 -1.162 -2.709 1.00 0.00 C ATOM 67 O LEU A 6 3.412 -1.751 -1.671 1.00 0.00 O ATOM 68 CB LEU A 6 1.261 0.450 -2.130 1.00 0.00 C ATOM 69 CG LEU A 6 1.967 1.763 -2.495 1.00 0.00 C ATOM 70 CD1 LEU A 6 1.577 2.227 -3.893 1.00 0.00 C ATOM 71 CD2 LEU A 6 1.656 2.834 -1.464 1.00 0.00 C ATOM 0 H LEU A 6 1.047 -2.249 -1.602 1.00 0.00 H new ATOM 0 HA LEU A 6 1.483 -0.573 -4.005 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.186 0.605 -2.226 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.460 0.239 -1.079 1.00 0.00 H new ATOM 0 HG LEU A 6 3.042 1.583 -2.494 1.00 0.00 H new ATOM 0 HD11 LEU A 6 2.092 3.159 -4.124 1.00 0.00 H new ATOM 0 HD12 LEU A 6 1.859 1.466 -4.621 1.00 0.00 H new ATOM 0 HD13 LEU A 6 0.500 2.388 -3.936 1.00 0.00 H new ATOM 0 HD21 LEU A 6 2.164 3.759 -1.736 1.00 0.00 H new ATOM 0 HD22 LEU A 6 0.580 3.006 -1.431 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.001 2.506 -0.483 1.00 0.00 H new ATOM 83 N CYS A 7 3.927 -0.880 -3.638 1.00 0.00 N ATOM 84 CA CYS A 7 5.306 -1.206 -3.461 1.00 0.00 C ATOM 85 C CYS A 7 6.119 0.045 -3.527 1.00 0.00 C ATOM 86 O CYS A 7 5.868 0.908 -4.357 1.00 0.00 O ATOM 87 CB CYS A 7 5.802 -2.151 -4.525 1.00 0.00 C ATOM 88 SG CYS A 7 4.685 -3.543 -4.934 1.00 0.00 S ATOM 0 H CYS A 7 3.695 -0.428 -4.523 1.00 0.00 H new ATOM 0 HA CYS A 7 5.408 -1.693 -2.491 1.00 0.00 H new ATOM 0 HB2 CYS A 7 5.988 -1.580 -5.434 1.00 0.00 H new ATOM 0 HB3 CYS A 7 6.760 -2.560 -4.204 1.00 0.00 H new ATOM 93 N ARG A 8 7.080 0.134 -2.675 1.00 0.00 N ATOM 94 CA ARG A 8 7.959 1.276 -2.586 1.00 0.00 C ATOM 95 C ARG A 8 9.298 0.810 -2.112 1.00 0.00 C ATOM 96 O ARG A 8 9.376 -0.075 -1.270 1.00 0.00 O ATOM 97 CB ARG A 8 7.422 2.380 -1.624 1.00 0.00 C ATOM 98 CG ARG A 8 6.191 3.154 -2.114 1.00 0.00 C ATOM 99 CD ARG A 8 6.477 3.842 -3.444 1.00 0.00 C ATOM 100 NE ARG A 8 5.332 4.600 -3.963 1.00 0.00 N ATOM 101 CZ ARG A 8 4.622 4.256 -5.055 1.00 0.00 C ATOM 102 NH1 ARG A 8 4.773 3.055 -5.604 1.00 0.00 N ATOM 103 NH2 ARG A 8 3.729 5.085 -5.560 1.00 0.00 N ATOM 0 H ARG A 8 7.292 -0.598 -1.997 1.00 0.00 H new ATOM 0 HA ARG A 8 8.024 1.725 -3.577 1.00 0.00 H new ATOM 0 HB2 ARG A 8 7.179 1.915 -0.669 1.00 0.00 H new ATOM 0 HB3 ARG A 8 8.225 3.093 -1.436 1.00 0.00 H new ATOM 0 HG2 ARG A 8 5.348 2.472 -2.226 1.00 0.00 H new ATOM 0 HG3 ARG A 8 5.903 3.897 -1.370 1.00 0.00 H new ATOM 0 HD2 ARG A 8 7.325 4.516 -3.322 1.00 0.00 H new ATOM 0 HD3 ARG A 8 6.770 3.091 -4.178 1.00 0.00 H new ATOM 0 HE ARG A 8 5.055 5.445 -3.463 1.00 0.00 H new ATOM 0 HH11 ARG A 8 5.429 2.388 -5.199 1.00 0.00 H new ATOM 0 HH12 ARG A 8 4.232 2.801 -6.431 1.00 0.00 H new ATOM 0 HH21 ARG A 8 3.572 5.993 -5.124 1.00 0.00 H new ATOM 0 HH22 ARG A 8 3.195 4.818 -6.387 1.00 0.00 H new ATOM 117 N ARG A 9 10.340 1.344 -2.725 1.00 0.00 N ATOM 118 CA ARG A 9 11.735 1.132 -2.329 1.00 0.00 C ATOM 119 C ARG A 9 12.124 -0.366 -2.383 1.00 0.00 C ATOM 120 O ARG A 9 12.980 -0.847 -1.633 1.00 0.00 O ATOM 121 CB ARG A 9 11.953 1.754 -0.938 1.00 0.00 C ATOM 122 CG ARG A 9 13.401 1.967 -0.524 1.00 0.00 C ATOM 123 CD ARG A 9 13.451 2.710 0.796 1.00 0.00 C ATOM 124 NE ARG A 9 12.769 4.010 0.704 1.00 0.00 N ATOM 125 CZ ARG A 9 11.782 4.436 1.508 1.00 0.00 C ATOM 126 NH1 ARG A 9 11.338 3.671 2.510 1.00 0.00 N ATOM 127 NH2 ARG A 9 11.232 5.623 1.288 1.00 0.00 N ATOM 0 H ARG A 9 10.244 1.955 -3.536 1.00 0.00 H new ATOM 0 HA ARG A 9 12.397 1.628 -3.038 1.00 0.00 H new ATOM 0 HB2 ARG A 9 11.442 2.716 -0.908 1.00 0.00 H new ATOM 0 HB3 ARG A 9 11.474 1.115 -0.197 1.00 0.00 H new ATOM 0 HG2 ARG A 9 13.908 1.006 -0.431 1.00 0.00 H new ATOM 0 HG3 ARG A 9 13.929 2.533 -1.291 1.00 0.00 H new ATOM 0 HD2 ARG A 9 12.984 2.106 1.574 1.00 0.00 H new ATOM 0 HD3 ARG A 9 14.489 2.862 1.091 1.00 0.00 H new ATOM 0 HE ARG A 9 13.073 4.643 -0.036 1.00 0.00 H new ATOM 0 HH11 ARG A 9 11.750 2.752 2.671 1.00 0.00 H new ATOM 0 HH12 ARG A 9 10.587 4.006 3.114 1.00 0.00 H new ATOM 0 HH21 ARG A 9 11.560 6.201 0.514 1.00 0.00 H new ATOM 0 HH22 ARG A 9 10.481 5.957 1.892 1.00 0.00 H new ATOM 141 N GLY A 10 11.475 -1.085 -3.272 1.00 0.00 N ATOM 142 CA GLY A 10 11.777 -2.478 -3.460 1.00 0.00 C ATOM 143 C GLY A 10 10.994 -3.407 -2.549 1.00 0.00 C ATOM 144 O GLY A 10 11.324 -4.590 -2.451 1.00 0.00 O ATOM 0 H GLY A 10 10.735 -0.724 -3.874 1.00 0.00 H new ATOM 0 HA2 GLY A 10 11.575 -2.747 -4.497 1.00 0.00 H new ATOM 0 HA3 GLY A 10 12.843 -2.634 -3.292 1.00 0.00 H new ATOM 148 N VAL A 11 9.984 -2.910 -1.866 1.00 0.00 N ATOM 149 CA VAL A 11 9.189 -3.775 -1.021 1.00 0.00 C ATOM 150 C VAL A 11 7.694 -3.554 -1.251 1.00 0.00 C ATOM 151 O VAL A 11 7.216 -2.412 -1.290 1.00 0.00 O ATOM 152 CB VAL A 11 9.570 -3.649 0.498 1.00 0.00 C ATOM 153 CG1 VAL A 11 9.343 -2.247 1.048 1.00 0.00 C ATOM 154 CG2 VAL A 11 8.849 -4.694 1.344 1.00 0.00 C ATOM 0 H VAL A 11 9.698 -1.931 -1.878 1.00 0.00 H new ATOM 0 HA VAL A 11 9.421 -4.800 -1.311 1.00 0.00 H new ATOM 0 HB VAL A 11 10.641 -3.842 0.561 1.00 0.00 H new ATOM 0 HG11 VAL A 11 9.623 -2.219 2.101 1.00 0.00 H new ATOM 0 HG12 VAL A 11 9.952 -1.535 0.492 1.00 0.00 H new ATOM 0 HG13 VAL A 11 8.291 -1.982 0.946 1.00 0.00 H new ATOM 0 HG21 VAL A 11 9.136 -4.577 2.389 1.00 0.00 H new ATOM 0 HG22 VAL A 11 7.772 -4.561 1.247 1.00 0.00 H new ATOM 0 HG23 VAL A 11 9.123 -5.692 1.002 1.00 0.00 H new ATOM 164 N CYS A 12 6.981 -4.634 -1.469 1.00 0.00 N ATOM 165 CA CYS A 12 5.554 -4.584 -1.660 1.00 0.00 C ATOM 166 C CYS A 12 4.836 -4.834 -0.371 1.00 0.00 C ATOM 167 O CYS A 12 5.096 -5.813 0.331 1.00 0.00 O ATOM 168 CB CYS A 12 5.093 -5.562 -2.725 1.00 0.00 C ATOM 169 SG CYS A 12 5.736 -5.195 -4.396 1.00 0.00 S ATOM 0 H CYS A 12 7.377 -5.573 -1.519 1.00 0.00 H new ATOM 0 HA CYS A 12 5.308 -3.580 -2.007 1.00 0.00 H new ATOM 0 HB2 CYS A 12 5.403 -6.567 -2.440 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.003 -5.562 -2.757 1.00 0.00 H new ATOM 174 N ARG A 13 3.962 -3.943 -0.056 1.00 0.00 N ATOM 175 CA ARG A 13 3.180 -3.999 1.136 1.00 0.00 C ATOM 176 C ARG A 13 1.710 -3.979 0.739 1.00 0.00 C ATOM 177 O ARG A 13 1.350 -3.322 -0.229 1.00 0.00 O ATOM 178 CB ARG A 13 3.527 -2.795 2.008 1.00 0.00 C ATOM 179 CG ARG A 13 2.773 -2.748 3.300 1.00 0.00 C ATOM 180 CD ARG A 13 3.127 -1.528 4.111 1.00 0.00 C ATOM 181 NE ARG A 13 2.353 -1.470 5.347 1.00 0.00 N ATOM 182 CZ ARG A 13 2.206 -0.389 6.110 1.00 0.00 C ATOM 183 NH1 ARG A 13 2.847 0.737 5.816 1.00 0.00 N ATOM 184 NH2 ARG A 13 1.428 -0.449 7.177 1.00 0.00 N ATOM 0 H ARG A 13 3.763 -3.129 -0.637 1.00 0.00 H new ATOM 0 HA ARG A 13 3.385 -4.907 1.703 1.00 0.00 H new ATOM 0 HB2 ARG A 13 4.596 -2.809 2.222 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.326 -1.882 1.447 1.00 0.00 H new ATOM 0 HG2 ARG A 13 1.702 -2.751 3.096 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.989 -3.645 3.880 1.00 0.00 H new ATOM 0 HD2 ARG A 13 4.191 -1.541 4.346 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.942 -0.630 3.521 1.00 0.00 H new ATOM 0 HE ARG A 13 1.888 -2.326 5.650 1.00 0.00 H new ATOM 0 HH11 ARG A 13 3.458 0.778 5.000 1.00 0.00 H new ATOM 0 HH12 ARG A 13 2.728 1.560 6.406 1.00 0.00 H new ATOM 0 HH21 ARG A 13 0.947 -1.318 7.409 1.00 0.00 H new ATOM 0 HH22 ARG A 13 1.309 0.374 7.768 1.00 0.00 H new ATOM 198 N CYS A 14 0.877 -4.690 1.443 1.00 0.00 N ATOM 199 CA CYS A 14 -0.522 -4.720 1.097 1.00 0.00 C ATOM 200 C CYS A 14 -1.382 -4.101 2.184 1.00 0.00 C ATOM 201 O CYS A 14 -1.327 -4.511 3.350 1.00 0.00 O ATOM 202 CB CYS A 14 -0.979 -6.130 0.741 1.00 0.00 C ATOM 203 SG CYS A 14 -0.088 -6.861 -0.680 1.00 0.00 S ATOM 0 H CYS A 14 1.135 -5.253 2.253 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.651 -4.107 0.205 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.848 -6.774 1.610 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -2.046 -6.110 0.517 1.00 0.00 H new ATOM 208 N ILE A 15 -2.160 -3.107 1.807 1.00 0.00 N ATOM 209 CA ILE A 15 -3.009 -2.389 2.738 1.00 0.00 C ATOM 210 C ILE A 15 -4.446 -2.385 2.193 1.00 0.00 C ATOM 211 O ILE A 15 -4.656 -2.526 0.989 1.00 0.00 O ATOM 212 CB ILE A 15 -2.481 -0.921 2.950 1.00 0.00 C ATOM 213 CG1 ILE A 15 -3.281 -0.162 4.024 1.00 0.00 C ATOM 214 CG2 ILE A 15 -2.458 -0.134 1.641 1.00 0.00 C ATOM 215 CD1 ILE A 15 -3.163 -0.745 5.418 1.00 0.00 C ATOM 0 H ILE A 15 -2.222 -2.773 0.845 1.00 0.00 H new ATOM 0 HA ILE A 15 -2.993 -2.884 3.709 1.00 0.00 H new ATOM 0 HB ILE A 15 -1.456 -1.014 3.309 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -2.944 0.874 4.047 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -4.332 -0.149 3.736 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -2.088 0.874 1.829 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -1.803 -0.634 0.927 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -3.467 -0.080 1.231 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -3.757 -0.151 6.112 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -3.528 -1.772 5.415 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -2.119 -0.732 5.730 1.00 0.00 H new ATOM 227 N CYS A 16 -5.425 -2.270 3.047 1.00 0.00 N ATOM 228 CA CYS A 16 -6.783 -2.240 2.576 1.00 0.00 C ATOM 229 C CYS A 16 -7.440 -0.931 2.952 1.00 0.00 C ATOM 230 O CYS A 16 -7.375 -0.506 4.100 1.00 0.00 O ATOM 231 CB CYS A 16 -7.585 -3.447 3.084 1.00 0.00 C ATOM 232 SG CYS A 16 -6.808 -5.078 2.741 1.00 0.00 S ATOM 0 H CYS A 16 -5.312 -2.196 4.058 1.00 0.00 H new ATOM 0 HA CYS A 16 -6.768 -2.311 1.488 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -7.727 -3.346 4.160 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.575 -3.427 2.628 1.00 0.00 H new ATOM 237 N THR A 17 -8.021 -0.284 1.979 1.00 0.00 N ATOM 238 CA THR A 17 -8.672 0.960 2.173 1.00 0.00 C ATOM 239 C THR A 17 -9.914 1.042 1.313 1.00 0.00 C ATOM 240 O THR A 17 -9.946 0.543 0.174 1.00 0.00 O ATOM 241 CB THR A 17 -7.712 2.143 1.885 1.00 0.00 C ATOM 242 OG1 THR A 17 -8.380 3.422 1.990 1.00 0.00 O ATOM 243 CG2 THR A 17 -7.022 2.016 0.531 1.00 0.00 C ATOM 0 H THR A 17 -8.050 -0.621 1.017 1.00 0.00 H new ATOM 0 HA THR A 17 -8.974 1.031 3.218 1.00 0.00 H new ATOM 0 HB THR A 17 -6.943 2.097 2.656 1.00 0.00 H new ATOM 0 HG1 THR A 17 -7.741 4.141 1.803 1.00 0.00 H new ATOM 0 HG21 THR A 17 -6.361 2.869 0.378 1.00 0.00 H new ATOM 0 HG22 THR A 17 -6.439 1.096 0.505 1.00 0.00 H new ATOM 0 HG23 THR A 17 -7.773 1.992 -0.259 1.00 0.00 H new