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+ 161:sc= -1.63 (180deg=-2.28!) USER MOD Single : A 17 THR OG1 : rot 180:sc= -0.0245 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.536 -0.955 1.828 1.00 0.00 N ATOM 2 CA GLY A 1 -12.920 -2.290 1.458 1.00 0.00 C ATOM 3 C GLY A 1 -12.223 -2.760 0.200 1.00 0.00 C ATOM 4 O GLY A 1 -12.547 -3.812 -0.352 1.00 0.00 O ATOM 0 H1 GLY A 1 -13.245 -0.557 2.476 1.00 0.00 H new ATOM 0 H2 GLY A 1 -11.610 -0.978 2.300 1.00 0.00 H new ATOM 0 H3 GLY A 1 -12.475 -0.362 0.976 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -12.688 -2.972 2.276 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -13.999 -2.327 1.308 1.00 0.00 H new ATOM 8 N ASP A 2 -11.288 -1.980 -0.269 1.00 0.00 N ATOM 9 CA ASP A 2 -10.527 -2.315 -1.449 1.00 0.00 C ATOM 10 C ASP A 2 -9.105 -2.580 -1.039 1.00 0.00 C ATOM 11 O ASP A 2 -8.460 -1.723 -0.407 1.00 0.00 O ATOM 12 CB ASP A 2 -10.589 -1.160 -2.462 1.00 0.00 C ATOM 13 CG ASP A 2 -9.758 -1.382 -3.719 1.00 0.00 C ATOM 14 OD1 ASP A 2 -10.214 -2.087 -4.632 1.00 0.00 O ATOM 15 OD2 ASP A 2 -8.641 -0.829 -3.828 1.00 0.00 O ATOM 0 H ASP A 2 -11.029 -1.090 0.156 1.00 0.00 H new ATOM 0 HA ASP A 2 -10.943 -3.203 -1.924 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -11.628 -1.001 -2.751 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -10.251 -0.246 -1.974 1.00 0.00 H new ATOM 20 N CYS A 3 -8.629 -3.761 -1.303 1.00 0.00 N ATOM 21 CA CYS A 3 -7.268 -4.067 -0.995 1.00 0.00 C ATOM 22 C CYS A 3 -6.402 -3.748 -2.141 1.00 0.00 C ATOM 23 O CYS A 3 -6.673 -4.114 -3.293 1.00 0.00 O ATOM 24 CB CYS A 3 -7.054 -5.472 -0.526 1.00 0.00 C ATOM 25 SG CYS A 3 -7.898 -5.865 1.046 1.00 0.00 S ATOM 0 H CYS A 3 -9.160 -4.521 -1.728 1.00 0.00 H new ATOM 0 HA CYS A 3 -6.993 -3.436 -0.149 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -7.404 -6.159 -1.296 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.985 -5.646 -0.406 1.00 0.00 H new ATOM 30 N ARG A 4 -5.391 -3.064 -1.839 1.00 0.00 N ATOM 31 CA ARG A 4 -4.507 -2.539 -2.827 1.00 0.00 C ATOM 32 C ARG A 4 -3.074 -2.712 -2.395 1.00 0.00 C ATOM 33 O ARG A 4 -2.694 -2.333 -1.289 1.00 0.00 O ATOM 34 CB ARG A 4 -4.841 -1.067 -3.018 1.00 0.00 C ATOM 35 CG ARG A 4 -4.122 -0.365 -4.145 1.00 0.00 C ATOM 36 CD ARG A 4 -4.693 1.029 -4.313 1.00 0.00 C ATOM 37 NE ARG A 4 -6.143 0.979 -4.577 1.00 0.00 N ATOM 38 CZ ARG A 4 -6.945 2.033 -4.724 1.00 0.00 C ATOM 39 NH1 ARG A 4 -6.464 3.273 -4.597 1.00 0.00 N ATOM 40 NH2 ARG A 4 -8.240 1.836 -4.965 1.00 0.00 N ATOM 0 H ARG A 4 -5.129 -2.835 -0.880 1.00 0.00 H new ATOM 0 HA ARG A 4 -4.630 -3.073 -3.769 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -5.914 -0.978 -3.187 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -4.620 -0.541 -2.089 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -3.054 -0.310 -3.932 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -4.234 -0.930 -5.070 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -4.504 1.614 -3.413 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -4.188 1.536 -5.135 1.00 0.00 H new ATOM 0 HE ARG A 4 -6.570 0.056 -4.654 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -5.477 3.418 -4.386 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -7.084 4.075 -4.711 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -8.607 0.887 -5.035 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -8.865 2.634 -5.080 1.00 0.00 H new ATOM 54 N CYS A 5 -2.294 -3.315 -3.227 1.00 0.00 N ATOM 55 CA CYS A 5 -0.911 -3.467 -2.924 1.00 0.00 C ATOM 56 C CYS A 5 -0.101 -2.445 -3.651 1.00 0.00 C ATOM 57 O CYS A 5 -0.434 -2.047 -4.772 1.00 0.00 O ATOM 58 CB CYS A 5 -0.401 -4.875 -3.204 1.00 0.00 C ATOM 59 SG CYS A 5 -1.313 -6.199 -2.330 1.00 0.00 S ATOM 0 H CYS A 5 -2.589 -3.710 -4.120 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.797 -3.306 -1.852 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.455 -5.061 -4.277 1.00 0.00 H new ATOM 0 HB3 CYS A 5 0.651 -4.929 -2.924 1.00 0.00 H new ATOM 64 N LEU A 6 0.907 -1.989 -2.998 1.00 0.00 N ATOM 65 CA LEU A 6 1.822 -1.020 -3.554 1.00 0.00 C ATOM 66 C LEU A 6 3.232 -1.389 -3.168 1.00 0.00 C ATOM 67 O LEU A 6 3.430 -2.171 -2.230 1.00 0.00 O ATOM 68 CB LEU A 6 1.435 0.430 -3.126 1.00 0.00 C ATOM 69 CG LEU A 6 1.220 0.734 -1.613 1.00 0.00 C ATOM 70 CD1 LEU A 6 2.520 0.722 -0.813 1.00 0.00 C ATOM 71 CD2 LEU A 6 0.500 2.061 -1.441 1.00 0.00 C ATOM 0 H LEU A 6 1.135 -2.274 -2.046 1.00 0.00 H new ATOM 0 HA LEU A 6 1.758 -1.036 -4.642 1.00 0.00 H new ATOM 0 HB2 LEU A 6 2.214 1.100 -3.490 1.00 0.00 H new ATOM 0 HB3 LEU A 6 0.516 0.695 -3.650 1.00 0.00 H new ATOM 0 HG LEU A 6 0.602 -0.070 -1.213 1.00 0.00 H new ATOM 0 HD11 LEU A 6 2.305 0.940 0.233 1.00 0.00 H new ATOM 0 HD12 LEU A 6 2.986 -0.260 -0.891 1.00 0.00 H new ATOM 0 HD13 LEU A 6 3.198 1.478 -1.210 1.00 0.00 H new ATOM 0 HD21 LEU A 6 0.356 2.262 -0.379 1.00 0.00 H new ATOM 0 HD22 LEU A 6 1.097 2.859 -1.883 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -0.470 2.016 -1.937 1.00 0.00 H new ATOM 83 N CYS A 7 4.199 -0.878 -3.861 1.00 0.00 N ATOM 84 CA CYS A 7 5.560 -1.181 -3.524 1.00 0.00 C ATOM 85 C CYS A 7 6.381 0.084 -3.551 1.00 0.00 C ATOM 86 O CYS A 7 6.038 1.052 -4.249 1.00 0.00 O ATOM 87 CB CYS A 7 6.180 -2.222 -4.472 1.00 0.00 C ATOM 88 SG CYS A 7 5.194 -3.757 -4.717 1.00 0.00 S ATOM 0 H CYS A 7 4.077 -0.253 -4.658 1.00 0.00 H new ATOM 0 HA CYS A 7 5.562 -1.611 -2.522 1.00 0.00 H new ATOM 0 HB2 CYS A 7 6.339 -1.754 -5.444 1.00 0.00 H new ATOM 0 HB3 CYS A 7 7.162 -2.499 -4.087 1.00 0.00 H new ATOM 93 N ARG A 8 7.431 0.089 -2.785 1.00 0.00 N ATOM 94 CA ARG A 8 8.333 1.196 -2.694 1.00 0.00 C ATOM 95 C ARG A 8 9.633 0.685 -2.137 1.00 0.00 C ATOM 96 O ARG A 8 9.621 -0.070 -1.166 1.00 0.00 O ATOM 97 CB ARG A 8 7.743 2.297 -1.807 1.00 0.00 C ATOM 98 CG ARG A 8 8.617 3.525 -1.664 1.00 0.00 C ATOM 99 CD ARG A 8 7.874 4.650 -0.974 1.00 0.00 C ATOM 100 NE ARG A 8 6.755 5.155 -1.798 1.00 0.00 N ATOM 101 CZ ARG A 8 5.965 6.189 -1.473 1.00 0.00 C ATOM 102 NH1 ARG A 8 6.067 6.752 -0.275 1.00 0.00 N ATOM 103 NH2 ARG A 8 5.063 6.640 -2.345 1.00 0.00 N ATOM 0 H ARG A 8 7.690 -0.698 -2.191 1.00 0.00 H new ATOM 0 HA ARG A 8 8.501 1.634 -3.678 1.00 0.00 H new ATOM 0 HB2 ARG A 8 6.779 2.599 -2.217 1.00 0.00 H new ATOM 0 HB3 ARG A 8 7.553 1.885 -0.816 1.00 0.00 H new ATOM 0 HG2 ARG A 8 9.511 3.273 -1.094 1.00 0.00 H new ATOM 0 HG3 ARG A 8 8.949 3.855 -2.648 1.00 0.00 H new ATOM 0 HD2 ARG A 8 7.490 4.299 -0.016 1.00 0.00 H new ATOM 0 HD3 ARG A 8 8.565 5.465 -0.761 1.00 0.00 H new ATOM 0 HE ARG A 8 6.570 4.680 -2.682 1.00 0.00 H new ATOM 0 HH11 ARG A 8 6.746 6.398 0.399 1.00 0.00 H new ATOM 0 HH12 ARG A 8 5.466 7.538 -0.028 1.00 0.00 H new ATOM 0 HH21 ARG A 8 4.973 6.199 -3.260 1.00 0.00 H new ATOM 0 HH22 ARG A 8 4.463 7.426 -2.097 1.00 0.00 H new ATOM 117 N ARG A 9 10.743 1.005 -2.813 1.00 0.00 N ATOM 118 CA ARG A 9 12.096 0.592 -2.393 1.00 0.00 C ATOM 119 C ARG A 9 12.252 -0.954 -2.509 1.00 0.00 C ATOM 120 O ARG A 9 13.153 -1.571 -1.923 1.00 0.00 O ATOM 121 CB ARG A 9 12.391 1.126 -0.957 1.00 0.00 C ATOM 122 CG ARG A 9 13.790 0.860 -0.429 1.00 0.00 C ATOM 123 CD ARG A 9 13.974 1.412 0.969 1.00 0.00 C ATOM 124 NE ARG A 9 13.895 2.879 1.016 1.00 0.00 N ATOM 125 CZ ARG A 9 14.049 3.605 2.130 1.00 0.00 C ATOM 126 NH1 ARG A 9 14.202 2.997 3.304 1.00 0.00 N ATOM 127 NH2 ARG A 9 14.022 4.930 2.068 1.00 0.00 N ATOM 0 H ARG A 9 10.733 1.559 -3.669 1.00 0.00 H new ATOM 0 HA ARG A 9 12.840 1.031 -3.058 1.00 0.00 H new ATOM 0 HB2 ARG A 9 12.217 2.202 -0.947 1.00 0.00 H new ATOM 0 HB3 ARG A 9 11.672 0.681 -0.269 1.00 0.00 H new ATOM 0 HG2 ARG A 9 13.980 -0.213 -0.425 1.00 0.00 H new ATOM 0 HG3 ARG A 9 14.523 1.310 -1.098 1.00 0.00 H new ATOM 0 HD2 ARG A 9 13.212 0.990 1.625 1.00 0.00 H new ATOM 0 HD3 ARG A 9 14.941 1.092 1.357 1.00 0.00 H new ATOM 0 HE ARG A 9 13.711 3.375 0.144 1.00 0.00 H new ATOM 0 HH11 ARG A 9 14.202 1.978 3.355 1.00 0.00 H new ATOM 0 HH12 ARG A 9 14.319 3.550 4.153 1.00 0.00 H new ATOM 0 HH21 ARG A 9 13.884 5.396 1.171 1.00 0.00 H new ATOM 0 HH22 ARG A 9 14.139 5.483 2.917 1.00 0.00 H new ATOM 141 N GLY A 10 11.368 -1.560 -3.288 1.00 0.00 N ATOM 142 CA GLY A 10 11.374 -2.995 -3.472 1.00 0.00 C ATOM 143 C GLY A 10 10.552 -3.703 -2.413 1.00 0.00 C ATOM 144 O GLY A 10 10.424 -4.937 -2.424 1.00 0.00 O ATOM 0 H GLY A 10 10.635 -1.073 -3.804 1.00 0.00 H new ATOM 0 HA2 GLY A 10 10.980 -3.236 -4.459 1.00 0.00 H new ATOM 0 HA3 GLY A 10 12.400 -3.361 -3.440 1.00 0.00 H new ATOM 148 N VAL A 11 9.997 -2.936 -1.510 1.00 0.00 N ATOM 149 CA VAL A 11 9.197 -3.458 -0.431 1.00 0.00 C ATOM 150 C VAL A 11 7.745 -3.307 -0.819 1.00 0.00 C ATOM 151 O VAL A 11 7.317 -2.219 -1.199 1.00 0.00 O ATOM 152 CB VAL A 11 9.472 -2.680 0.889 1.00 0.00 C ATOM 153 CG1 VAL A 11 8.653 -3.239 2.044 1.00 0.00 C ATOM 154 CG2 VAL A 11 10.958 -2.698 1.225 1.00 0.00 C ATOM 0 H VAL A 11 10.089 -1.920 -1.503 1.00 0.00 H new ATOM 0 HA VAL A 11 9.447 -4.505 -0.259 1.00 0.00 H new ATOM 0 HB VAL A 11 9.165 -1.646 0.734 1.00 0.00 H new ATOM 0 HG11 VAL A 11 8.869 -2.673 2.950 1.00 0.00 H new ATOM 0 HG12 VAL A 11 7.591 -3.158 1.810 1.00 0.00 H new ATOM 0 HG13 VAL A 11 8.911 -4.286 2.200 1.00 0.00 H new ATOM 0 HG21 VAL A 11 11.128 -2.149 2.151 1.00 0.00 H new ATOM 0 HG22 VAL A 11 11.291 -3.729 1.348 1.00 0.00 H new ATOM 0 HG23 VAL A 11 11.519 -2.229 0.417 1.00 0.00 H new ATOM 164 N CYS A 12 7.009 -4.367 -0.763 1.00 0.00 N ATOM 165 CA CYS A 12 5.636 -4.326 -1.147 1.00 0.00 C ATOM 166 C CYS A 12 4.739 -4.410 0.049 1.00 0.00 C ATOM 167 O CYS A 12 4.865 -5.297 0.890 1.00 0.00 O ATOM 168 CB CYS A 12 5.312 -5.395 -2.166 1.00 0.00 C ATOM 169 SG CYS A 12 6.231 -5.208 -3.736 1.00 0.00 S ATOM 0 H CYS A 12 7.339 -5.281 -0.452 1.00 0.00 H new ATOM 0 HA CYS A 12 5.455 -3.364 -1.626 1.00 0.00 H new ATOM 0 HB2 CYS A 12 5.534 -6.373 -1.738 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.243 -5.374 -2.375 1.00 0.00 H new ATOM 174 N ARG A 13 3.856 -3.476 0.133 1.00 0.00 N ATOM 175 CA ARG A 13 2.927 -3.391 1.224 1.00 0.00 C ATOM 176 C ARG A 13 1.524 -3.428 0.697 1.00 0.00 C ATOM 177 O ARG A 13 1.194 -2.743 -0.272 1.00 0.00 O ATOM 178 CB ARG A 13 3.151 -2.121 2.052 1.00 0.00 C ATOM 179 CG ARG A 13 4.498 -2.071 2.757 1.00 0.00 C ATOM 180 CD ARG A 13 4.648 -0.806 3.584 1.00 0.00 C ATOM 181 NE ARG A 13 3.620 -0.703 4.636 1.00 0.00 N ATOM 182 CZ ARG A 13 3.634 0.192 5.643 1.00 0.00 C ATOM 183 NH1 ARG A 13 4.652 1.031 5.778 1.00 0.00 N ATOM 184 NH2 ARG A 13 2.633 0.230 6.515 1.00 0.00 N ATOM 0 H ARG A 13 3.751 -2.735 -0.560 1.00 0.00 H new ATOM 0 HA ARG A 13 3.091 -4.246 1.880 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.062 -1.253 1.398 1.00 0.00 H new ATOM 0 HB3 ARG A 13 2.359 -2.041 2.797 1.00 0.00 H new ATOM 0 HG2 ARG A 13 4.605 -2.943 3.402 1.00 0.00 H new ATOM 0 HG3 ARG A 13 5.298 -2.121 2.019 1.00 0.00 H new ATOM 0 HD2 ARG A 13 5.637 -0.789 4.042 1.00 0.00 H new ATOM 0 HD3 ARG A 13 4.584 0.063 2.930 1.00 0.00 H new ATOM 0 HE ARG A 13 2.840 -1.359 4.599 1.00 0.00 H new ATOM 0 HH11 ARG A 13 5.429 1.001 5.118 1.00 0.00 H new ATOM 0 HH12 ARG A 13 4.658 1.707 6.542 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.852 -0.419 6.423 1.00 0.00 H new ATOM 0 HH22 ARG A 13 2.646 0.908 7.277 1.00 0.00 H new ATOM 198 N CYS A 14 0.717 -4.236 1.290 1.00 0.00 N ATOM 199 CA CYS A 14 -0.644 -4.330 0.894 1.00 0.00 C ATOM 200 C CYS A 14 -1.517 -3.647 1.902 1.00 0.00 C ATOM 201 O CYS A 14 -1.522 -4.007 3.086 1.00 0.00 O ATOM 202 CB CYS A 14 -1.070 -5.776 0.666 1.00 0.00 C ATOM 203 SG CYS A 14 -0.171 -6.599 -0.691 1.00 0.00 S ATOM 0 H CYS A 14 0.981 -4.849 2.061 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.759 -3.821 -0.063 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.917 -6.340 1.586 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -2.138 -5.801 0.450 1.00 0.00 H new ATOM 208 N ILE A 15 -2.221 -2.655 1.454 1.00 0.00 N ATOM 209 CA ILE A 15 -3.054 -1.870 2.316 1.00 0.00 C ATOM 210 C ILE A 15 -4.498 -2.067 1.897 1.00 0.00 C ATOM 211 O ILE A 15 -4.805 -2.123 0.711 1.00 0.00 O ATOM 212 CB ILE A 15 -2.681 -0.355 2.222 1.00 0.00 C ATOM 213 CG1 ILE A 15 -1.176 -0.157 2.503 1.00 0.00 C ATOM 214 CG2 ILE A 15 -3.518 0.477 3.205 1.00 0.00 C ATOM 215 CD1 ILE A 15 -0.697 1.272 2.350 1.00 0.00 C ATOM 0 H ILE A 15 -2.236 -2.364 0.476 1.00 0.00 H new ATOM 0 HA ILE A 15 -2.909 -2.191 3.348 1.00 0.00 H new ATOM 0 HB ILE A 15 -2.900 -0.012 1.211 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -0.960 -0.494 3.517 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -0.605 -0.794 1.827 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -3.240 1.528 3.121 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -4.576 0.362 2.970 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -3.332 0.133 4.223 1.00 0.00 H new ATOM 0 HD11 ILE A 15 0.370 1.323 2.565 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -0.878 1.609 1.329 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -1.238 1.914 3.045 1.00 0.00 H new ATOM 227 N CYS A 16 -5.365 -2.224 2.835 1.00 0.00 N ATOM 228 CA CYS A 16 -6.753 -2.342 2.521 1.00 0.00 C ATOM 229 C CYS A 16 -7.467 -1.136 3.071 1.00 0.00 C ATOM 230 O CYS A 16 -7.324 -0.804 4.248 1.00 0.00 O ATOM 231 CB CYS A 16 -7.358 -3.632 3.077 1.00 0.00 C ATOM 232 SG CYS A 16 -6.595 -5.173 2.448 1.00 0.00 S ATOM 0 H CYS A 16 -5.141 -2.274 3.829 1.00 0.00 H new ATOM 0 HA CYS A 16 -6.870 -2.388 1.438 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -7.272 -3.618 4.163 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.422 -3.648 2.842 1.00 0.00 H new ATOM 237 N THR A 17 -8.151 -0.433 2.226 1.00 0.00 N ATOM 238 CA THR A 17 -8.872 0.739 2.626 1.00 0.00 C ATOM 239 C THR A 17 -10.136 0.828 1.795 1.00 0.00 C ATOM 240 O THR A 17 -10.125 0.463 0.624 1.00 0.00 O ATOM 241 CB THR A 17 -8.016 1.998 2.417 1.00 0.00 C ATOM 242 OG1 THR A 17 -6.743 1.821 3.079 1.00 0.00 O ATOM 243 CG2 THR A 17 -8.693 3.229 2.990 1.00 0.00 C ATOM 0 H THR A 17 -8.227 -0.655 1.233 1.00 0.00 H new ATOM 0 HA THR A 17 -9.120 0.673 3.685 1.00 0.00 H new ATOM 0 HB THR A 17 -7.881 2.142 1.345 1.00 0.00 H new ATOM 0 HG1 THR A 17 -6.192 2.621 2.948 1.00 0.00 H new ATOM 0 HG21 THR A 17 -8.061 4.102 2.825 1.00 0.00 H new ATOM 0 HG22 THR A 17 -9.654 3.378 2.497 1.00 0.00 H new ATOM 0 HG23 THR A 17 -8.851 3.092 4.060 1.00 0.00 H new