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+ 167:sc= -2.05 (180deg=-2.53!) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.709 0.022 1.987 1.00 0.00 N ATOM 2 CA GLY A 1 -12.199 -1.309 1.836 1.00 0.00 C ATOM 3 C GLY A 1 -11.599 -1.998 0.637 1.00 0.00 C ATOM 4 O GLY A 1 -11.832 -3.175 0.408 1.00 0.00 O ATOM 0 H1 GLY A 1 -12.297 0.532 2.677 1.00 0.00 H new ATOM 0 H2 GLY A 1 -10.726 -0.006 2.324 1.00 0.00 H new ATOM 0 H3 GLY A 1 -11.747 0.512 1.070 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -11.973 -1.883 2.735 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -13.284 -1.287 1.736 1.00 0.00 H new ATOM 8 N ASP A 2 -10.820 -1.270 -0.120 1.00 0.00 N ATOM 9 CA ASP A 2 -10.189 -1.803 -1.305 1.00 0.00 C ATOM 10 C ASP A 2 -8.777 -2.228 -0.964 1.00 0.00 C ATOM 11 O ASP A 2 -7.952 -1.401 -0.539 1.00 0.00 O ATOM 12 CB ASP A 2 -10.192 -0.746 -2.421 1.00 0.00 C ATOM 13 CG ASP A 2 -9.580 -1.232 -3.717 1.00 0.00 C ATOM 14 OD1 ASP A 2 -10.127 -2.170 -4.335 1.00 0.00 O ATOM 15 OD2 ASP A 2 -8.560 -0.678 -4.153 1.00 0.00 O ATOM 0 H ASP A 2 -10.603 -0.291 0.065 1.00 0.00 H new ATOM 0 HA ASP A 2 -10.742 -2.671 -1.663 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -11.218 -0.431 -2.609 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -9.647 0.133 -2.079 1.00 0.00 H new ATOM 20 N CYS A 3 -8.513 -3.504 -1.060 1.00 0.00 N ATOM 21 CA CYS A 3 -7.196 -4.001 -0.783 1.00 0.00 C ATOM 22 C CYS A 3 -6.370 -4.027 -2.006 1.00 0.00 C ATOM 23 O CYS A 3 -6.794 -4.483 -3.072 1.00 0.00 O ATOM 24 CB CYS A 3 -7.186 -5.340 -0.104 1.00 0.00 C ATOM 25 SG CYS A 3 -7.992 -5.360 1.539 1.00 0.00 S ATOM 0 H CYS A 3 -9.193 -4.216 -1.328 1.00 0.00 H new ATOM 0 HA CYS A 3 -6.758 -3.299 -0.073 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -7.684 -6.064 -0.748 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -6.153 -5.670 0.007 1.00 0.00 H new ATOM 30 N ARG A 4 -5.207 -3.538 -1.849 1.00 0.00 N ATOM 31 CA ARG A 4 -4.271 -3.362 -2.929 1.00 0.00 C ATOM 32 C ARG A 4 -2.918 -3.864 -2.523 1.00 0.00 C ATOM 33 O ARG A 4 -2.464 -3.591 -1.413 1.00 0.00 O ATOM 34 CB ARG A 4 -4.133 -1.869 -3.224 1.00 0.00 C ATOM 35 CG ARG A 4 -5.430 -1.174 -3.521 1.00 0.00 C ATOM 36 CD ARG A 4 -5.246 0.315 -3.630 1.00 0.00 C ATOM 37 NE ARG A 4 -6.524 0.980 -3.819 1.00 0.00 N ATOM 38 CZ ARG A 4 -6.735 2.285 -3.753 1.00 0.00 C ATOM 39 NH1 ARG A 4 -5.742 3.116 -3.438 1.00 0.00 N ATOM 40 NH2 ARG A 4 -7.950 2.761 -3.979 1.00 0.00 N ATOM 0 H ARG A 4 -4.849 -3.233 -0.944 1.00 0.00 H new ATOM 0 HA ARG A 4 -4.632 -3.909 -3.800 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -3.662 -1.384 -2.369 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -3.462 -1.739 -4.073 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -5.845 -1.559 -4.452 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -6.151 -1.396 -2.734 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -4.764 0.693 -2.729 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -4.585 0.544 -4.466 1.00 0.00 H new ATOM 0 HE ARG A 4 -7.330 0.389 -4.020 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -4.810 2.748 -3.246 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -5.913 4.120 -3.389 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -8.714 2.123 -4.202 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -8.122 3.765 -3.930 1.00 0.00 H new ATOM 54 N CYS A 5 -2.270 -4.589 -3.365 1.00 0.00 N ATOM 55 CA CYS A 5 -0.917 -4.902 -3.090 1.00 0.00 C ATOM 56 C CYS A 5 -0.074 -4.038 -3.944 1.00 0.00 C ATOM 57 O CYS A 5 -0.119 -4.086 -5.179 1.00 0.00 O ATOM 58 CB CYS A 5 -0.562 -6.345 -3.247 1.00 0.00 C ATOM 59 SG CYS A 5 -1.593 -7.501 -2.264 1.00 0.00 S ATOM 0 H CYS A 5 -2.647 -4.969 -4.233 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.738 -4.709 -2.032 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.644 -6.613 -4.300 1.00 0.00 H new ATOM 0 HB3 CYS A 5 0.482 -6.481 -2.964 1.00 0.00 H new ATOM 64 N LEU A 6 0.686 -3.272 -3.306 1.00 0.00 N ATOM 65 CA LEU A 6 1.410 -2.215 -3.942 1.00 0.00 C ATOM 66 C LEU A 6 2.784 -2.136 -3.342 1.00 0.00 C ATOM 67 O LEU A 6 3.010 -2.595 -2.216 1.00 0.00 O ATOM 68 CB LEU A 6 0.646 -0.904 -3.716 1.00 0.00 C ATOM 69 CG LEU A 6 1.164 0.339 -4.434 1.00 0.00 C ATOM 70 CD1 LEU A 6 1.016 0.202 -5.943 1.00 0.00 C ATOM 71 CD2 LEU A 6 0.435 1.563 -3.934 1.00 0.00 C ATOM 0 H LEU A 6 0.845 -3.341 -2.301 1.00 0.00 H new ATOM 0 HA LEU A 6 1.506 -2.397 -5.012 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -0.390 -1.061 -4.017 1.00 0.00 H new ATOM 0 HB3 LEU A 6 0.639 -0.697 -2.646 1.00 0.00 H new ATOM 0 HG LEU A 6 2.226 0.447 -4.215 1.00 0.00 H new ATOM 0 HD11 LEU A 6 1.393 1.102 -6.429 1.00 0.00 H new ATOM 0 HD12 LEU A 6 1.585 -0.662 -6.287 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -0.036 0.067 -6.195 1.00 0.00 H new ATOM 0 HD21 LEU A 6 0.810 2.446 -4.451 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -0.632 1.455 -4.127 1.00 0.00 H new ATOM 0 HD23 LEU A 6 0.600 1.672 -2.862 1.00 0.00 H new ATOM 83 N CYS A 7 3.707 -1.584 -4.061 1.00 0.00 N ATOM 84 CA CYS A 7 5.033 -1.501 -3.561 1.00 0.00 C ATOM 85 C CYS A 7 5.393 -0.063 -3.273 1.00 0.00 C ATOM 86 O CYS A 7 4.867 0.865 -3.912 1.00 0.00 O ATOM 87 CB CYS A 7 6.018 -2.146 -4.527 1.00 0.00 C ATOM 88 SG CYS A 7 5.447 -3.766 -5.213 1.00 0.00 S ATOM 0 H CYS A 7 3.565 -1.187 -4.990 1.00 0.00 H new ATOM 0 HA CYS A 7 5.091 -2.055 -2.624 1.00 0.00 H new ATOM 0 HB2 CYS A 7 6.204 -1.459 -5.352 1.00 0.00 H new ATOM 0 HB3 CYS A 7 6.969 -2.295 -4.015 1.00 0.00 H new ATOM 93 N ARG A 8 6.247 0.103 -2.296 1.00 0.00 N ATOM 94 CA ARG A 8 6.733 1.382 -1.837 1.00 0.00 C ATOM 95 C ARG A 8 8.096 1.172 -1.207 1.00 0.00 C ATOM 96 O ARG A 8 8.295 0.197 -0.457 1.00 0.00 O ATOM 97 CB ARG A 8 5.742 2.036 -0.840 1.00 0.00 C ATOM 98 CG ARG A 8 5.378 1.162 0.359 1.00 0.00 C ATOM 99 CD ARG A 8 4.346 1.828 1.258 1.00 0.00 C ATOM 100 NE ARG A 8 4.857 3.033 1.938 1.00 0.00 N ATOM 101 CZ ARG A 8 4.089 4.017 2.443 1.00 0.00 C ATOM 102 NH1 ARG A 8 2.789 4.075 2.171 1.00 0.00 N ATOM 103 NH2 ARG A 8 4.642 4.968 3.181 1.00 0.00 N ATOM 0 H ARG A 8 6.640 -0.681 -1.776 1.00 0.00 H new ATOM 0 HA ARG A 8 6.821 2.068 -2.680 1.00 0.00 H new ATOM 0 HB2 ARG A 8 6.175 2.968 -0.476 1.00 0.00 H new ATOM 0 HB3 ARG A 8 4.828 2.296 -1.374 1.00 0.00 H new ATOM 0 HG2 ARG A 8 4.989 0.207 0.006 1.00 0.00 H new ATOM 0 HG3 ARG A 8 6.277 0.947 0.937 1.00 0.00 H new ATOM 0 HD2 ARG A 8 3.474 2.098 0.662 1.00 0.00 H new ATOM 0 HD3 ARG A 8 4.010 1.111 2.007 1.00 0.00 H new ATOM 0 HE ARG A 8 5.868 3.128 2.033 1.00 0.00 H new ATOM 0 HH11 ARG A 8 2.361 3.368 1.573 1.00 0.00 H new ATOM 0 HH12 ARG A 8 2.219 4.826 2.561 1.00 0.00 H new ATOM 0 HH21 ARG A 8 5.645 4.953 3.364 1.00 0.00 H new ATOM 0 HH22 ARG A 8 4.065 5.716 3.566 1.00 0.00 H new ATOM 117 N ARG A 9 9.051 2.016 -1.576 1.00 0.00 N ATOM 118 CA ARG A 9 10.439 1.950 -1.086 1.00 0.00 C ATOM 119 C ARG A 9 11.112 0.624 -1.556 1.00 0.00 C ATOM 120 O ARG A 9 12.078 0.137 -0.972 1.00 0.00 O ATOM 121 CB ARG A 9 10.478 2.132 0.471 1.00 0.00 C ATOM 122 CG ARG A 9 11.870 2.201 1.101 1.00 0.00 C ATOM 123 CD ARG A 9 12.671 3.381 0.589 1.00 0.00 C ATOM 124 NE ARG A 9 14.047 3.358 1.089 1.00 0.00 N ATOM 125 CZ ARG A 9 14.927 4.359 0.988 1.00 0.00 C ATOM 126 NH1 ARG A 9 14.542 5.556 0.550 1.00 0.00 N ATOM 127 NH2 ARG A 9 16.187 4.165 1.362 1.00 0.00 N ATOM 0 H ARG A 9 8.890 2.780 -2.233 1.00 0.00 H new ATOM 0 HA ARG A 9 11.017 2.770 -1.513 1.00 0.00 H new ATOM 0 HB2 ARG A 9 9.940 3.046 0.724 1.00 0.00 H new ATOM 0 HB3 ARG A 9 9.934 1.305 0.928 1.00 0.00 H new ATOM 0 HG2 ARG A 9 11.774 2.272 2.184 1.00 0.00 H new ATOM 0 HG3 ARG A 9 12.409 1.278 0.889 1.00 0.00 H new ATOM 0 HD2 ARG A 9 12.679 3.370 -0.501 1.00 0.00 H new ATOM 0 HD3 ARG A 9 12.188 4.309 0.895 1.00 0.00 H new ATOM 0 HE ARG A 9 14.361 2.506 1.554 1.00 0.00 H new ATOM 0 HH11 ARG A 9 13.569 5.715 0.288 1.00 0.00 H new ATOM 0 HH12 ARG A 9 15.220 6.314 0.476 1.00 0.00 H new ATOM 0 HH21 ARG A 9 16.478 3.257 1.723 1.00 0.00 H new ATOM 0 HH22 ARG A 9 16.864 4.925 1.288 1.00 0.00 H new ATOM 141 N GLY A 10 10.575 0.056 -2.619 1.00 0.00 N ATOM 142 CA GLY A 10 11.103 -1.179 -3.162 1.00 0.00 C ATOM 143 C GLY A 10 10.592 -2.408 -2.427 1.00 0.00 C ATOM 144 O GLY A 10 11.041 -3.528 -2.688 1.00 0.00 O ATOM 0 H GLY A 10 9.772 0.432 -3.124 1.00 0.00 H new ATOM 0 HA2 GLY A 10 10.834 -1.252 -4.216 1.00 0.00 H new ATOM 0 HA3 GLY A 10 12.192 -1.157 -3.112 1.00 0.00 H new ATOM 148 N VAL A 11 9.668 -2.209 -1.508 1.00 0.00 N ATOM 149 CA VAL A 11 9.101 -3.301 -0.744 1.00 0.00 C ATOM 150 C VAL A 11 7.637 -3.412 -1.109 1.00 0.00 C ATOM 151 O VAL A 11 6.944 -2.390 -1.216 1.00 0.00 O ATOM 152 CB VAL A 11 9.241 -3.061 0.789 1.00 0.00 C ATOM 153 CG1 VAL A 11 8.716 -4.249 1.590 1.00 0.00 C ATOM 154 CG2 VAL A 11 10.685 -2.760 1.167 1.00 0.00 C ATOM 0 H VAL A 11 9.291 -1.291 -1.271 1.00 0.00 H new ATOM 0 HA VAL A 11 9.637 -4.220 -0.981 1.00 0.00 H new ATOM 0 HB VAL A 11 8.633 -2.192 1.038 1.00 0.00 H new ATOM 0 HG11 VAL A 11 8.829 -4.048 2.655 1.00 0.00 H new ATOM 0 HG12 VAL A 11 7.662 -4.406 1.360 1.00 0.00 H new ATOM 0 HG13 VAL A 11 9.281 -5.143 1.328 1.00 0.00 H new ATOM 0 HG21 VAL A 11 10.753 -2.597 2.243 1.00 0.00 H new ATOM 0 HG22 VAL A 11 11.318 -3.602 0.887 1.00 0.00 H new ATOM 0 HG23 VAL A 11 11.019 -1.865 0.642 1.00 0.00 H new ATOM 164 N CYS A 12 7.169 -4.603 -1.338 1.00 0.00 N ATOM 165 CA CYS A 12 5.796 -4.795 -1.718 1.00 0.00 C ATOM 166 C CYS A 12 4.966 -5.223 -0.542 1.00 0.00 C ATOM 167 O CYS A 12 5.338 -6.143 0.206 1.00 0.00 O ATOM 168 CB CYS A 12 5.682 -5.741 -2.884 1.00 0.00 C ATOM 169 SG CYS A 12 6.627 -5.183 -4.346 1.00 0.00 S ATOM 0 H CYS A 12 7.717 -5.460 -1.269 1.00 0.00 H new ATOM 0 HA CYS A 12 5.395 -3.838 -2.053 1.00 0.00 H new ATOM 0 HB2 CYS A 12 6.037 -6.726 -2.582 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.632 -5.850 -3.156 1.00 0.00 H new ATOM 174 N ARG A 13 3.873 -4.527 -0.340 1.00 0.00 N ATOM 175 CA ARG A 13 3.017 -4.752 0.804 1.00 0.00 C ATOM 176 C ARG A 13 1.573 -4.782 0.345 1.00 0.00 C ATOM 177 O ARG A 13 1.233 -4.210 -0.693 1.00 0.00 O ATOM 178 CB ARG A 13 3.164 -3.603 1.817 1.00 0.00 C ATOM 179 CG ARG A 13 4.593 -3.143 2.086 1.00 0.00 C ATOM 180 CD ARG A 13 4.636 -2.143 3.220 1.00 0.00 C ATOM 181 NE ARG A 13 4.376 -2.797 4.501 1.00 0.00 N ATOM 182 CZ ARG A 13 3.915 -2.212 5.602 1.00 0.00 C ATOM 183 NH1 ARG A 13 3.564 -0.935 5.592 1.00 0.00 N ATOM 184 NH2 ARG A 13 3.789 -2.921 6.713 1.00 0.00 N ATOM 0 H ARG A 13 3.550 -3.787 -0.964 1.00 0.00 H new ATOM 0 HA ARG A 13 3.301 -5.696 1.270 1.00 0.00 H new ATOM 0 HB2 ARG A 13 2.588 -2.750 1.458 1.00 0.00 H new ATOM 0 HB3 ARG A 13 2.718 -3.915 2.761 1.00 0.00 H new ATOM 0 HG2 ARG A 13 5.216 -4.003 2.331 1.00 0.00 H new ATOM 0 HG3 ARG A 13 5.010 -2.694 1.185 1.00 0.00 H new ATOM 0 HD2 ARG A 13 5.612 -1.658 3.246 1.00 0.00 H new ATOM 0 HD3 ARG A 13 3.896 -1.361 3.049 1.00 0.00 H new ATOM 0 HE ARG A 13 4.566 -3.798 4.555 1.00 0.00 H new ATOM 0 HH11 ARG A 13 3.646 -0.390 4.734 1.00 0.00 H new ATOM 0 HH12 ARG A 13 3.211 -0.496 6.443 1.00 0.00 H new ATOM 0 HH21 ARG A 13 4.045 -3.908 6.720 1.00 0.00 H new ATOM 0 HH22 ARG A 13 3.436 -2.480 7.562 1.00 0.00 H new ATOM 198 N CYS A 14 0.735 -5.432 1.091 1.00 0.00 N ATOM 199 CA CYS A 14 -0.664 -5.416 0.787 1.00 0.00 C ATOM 200 C CYS A 14 -1.381 -4.515 1.772 1.00 0.00 C ATOM 201 O CYS A 14 -1.429 -4.784 2.976 1.00 0.00 O ATOM 202 CB CYS A 14 -1.255 -6.821 0.710 1.00 0.00 C ATOM 203 SG CYS A 14 -0.489 -7.872 -0.587 1.00 0.00 S ATOM 0 H CYS A 14 0.993 -5.979 1.912 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.807 -5.002 -0.211 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -1.137 -7.309 1.678 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -2.326 -6.746 0.519 1.00 0.00 H new ATOM 208 N ILE A 15 -1.882 -3.427 1.254 1.00 0.00 N ATOM 209 CA ILE A 15 -2.485 -2.364 2.038 1.00 0.00 C ATOM 210 C ILE A 15 -3.959 -2.255 1.666 1.00 0.00 C ATOM 211 O ILE A 15 -4.319 -2.456 0.518 1.00 0.00 O ATOM 212 CB ILE A 15 -1.763 -1.009 1.718 1.00 0.00 C ATOM 213 CG1 ILE A 15 -0.253 -1.126 2.018 1.00 0.00 C ATOM 214 CG2 ILE A 15 -2.382 0.163 2.487 1.00 0.00 C ATOM 215 CD1 ILE A 15 0.558 0.092 1.619 1.00 0.00 C ATOM 0 H ILE A 15 -1.886 -3.243 0.251 1.00 0.00 H new ATOM 0 HA ILE A 15 -2.387 -2.583 3.101 1.00 0.00 H new ATOM 0 HB ILE A 15 -1.897 -0.803 0.656 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -0.119 -1.304 3.085 1.00 0.00 H new ATOM 0 HG13 ILE A 15 0.143 -1.998 1.497 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -1.853 1.082 2.237 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -3.432 0.263 2.214 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -2.302 -0.022 3.558 1.00 0.00 H new ATOM 0 HD11 ILE A 15 1.607 -0.073 1.864 1.00 0.00 H new ATOM 0 HD12 ILE A 15 0.458 0.260 0.547 1.00 0.00 H new ATOM 0 HD13 ILE A 15 0.192 0.965 2.159 1.00 0.00 H new ATOM 227 N CYS A 16 -4.809 -1.966 2.611 1.00 0.00 N ATOM 228 CA CYS A 16 -6.208 -1.819 2.299 1.00 0.00 C ATOM 229 C CYS A 16 -6.667 -0.418 2.641 1.00 0.00 C ATOM 230 O CYS A 16 -6.325 0.110 3.706 1.00 0.00 O ATOM 231 CB CYS A 16 -7.066 -2.853 3.039 1.00 0.00 C ATOM 232 SG CYS A 16 -6.566 -4.599 2.784 1.00 0.00 S ATOM 0 H CYS A 16 -4.565 -1.829 3.592 1.00 0.00 H new ATOM 0 HA CYS A 16 -6.333 -1.992 1.230 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -7.033 -2.633 4.106 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.102 -2.737 2.721 1.00 0.00 H new ATOM 237 N THR A 17 -7.405 0.196 1.744 1.00 0.00 N ATOM 238 CA THR A 17 -7.929 1.503 1.971 1.00 0.00 C ATOM 239 C THR A 17 -9.315 1.629 1.386 1.00 0.00 C ATOM 240 O THR A 17 -9.579 1.189 0.272 1.00 0.00 O ATOM 241 CB THR A 17 -6.981 2.594 1.442 1.00 0.00 C ATOM 242 OG1 THR A 17 -7.511 3.909 1.666 1.00 0.00 O ATOM 243 CG2 THR A 17 -6.615 2.400 -0.024 1.00 0.00 C ATOM 0 H THR A 17 -7.653 -0.206 0.840 1.00 0.00 H new ATOM 0 HA THR A 17 -8.008 1.653 3.048 1.00 0.00 H new ATOM 0 HB THR A 17 -6.059 2.495 2.015 1.00 0.00 H new ATOM 0 HG1 THR A 17 -6.884 4.578 1.320 1.00 0.00 H new ATOM 0 HG21 THR A 17 -5.945 3.199 -0.341 1.00 0.00 H new ATOM 0 HG22 THR A 17 -6.118 1.438 -0.151 1.00 0.00 H new ATOM 0 HG23 THR A 17 -7.520 2.424 -0.631 1.00 0.00 H new