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+ 165:sc= -1.55 (180deg=-1.93) USER MOD Single : A 17 THR OG1 : rot 180:sc= -0.0275 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.336 -0.893 1.894 1.00 0.00 N ATOM 2 CA GLY A 1 -12.713 -2.258 1.653 1.00 0.00 C ATOM 3 C GLY A 1 -12.073 -2.818 0.406 1.00 0.00 C ATOM 4 O GLY A 1 -12.313 -3.956 0.036 1.00 0.00 O ATOM 0 H1 GLY A 1 -12.979 -0.474 2.596 1.00 0.00 H new ATOM 0 H2 GLY A 1 -11.361 -0.861 2.255 1.00 0.00 H new ATOM 0 H3 GLY A 1 -12.394 -0.355 1.006 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -12.428 -2.868 2.510 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -13.797 -2.322 1.562 1.00 0.00 H new ATOM 8 N ASP A 2 -11.266 -2.015 -0.251 1.00 0.00 N ATOM 9 CA ASP A 2 -10.557 -2.453 -1.437 1.00 0.00 C ATOM 10 C ASP A 2 -9.110 -2.633 -1.085 1.00 0.00 C ATOM 11 O ASP A 2 -8.468 -1.702 -0.581 1.00 0.00 O ATOM 12 CB ASP A 2 -10.704 -1.436 -2.590 1.00 0.00 C ATOM 13 CG ASP A 2 -9.974 -1.853 -3.864 1.00 0.00 C ATOM 14 OD1 ASP A 2 -10.409 -2.835 -4.533 1.00 0.00 O ATOM 15 OD2 ASP A 2 -8.993 -1.186 -4.261 1.00 0.00 O ATOM 0 H ASP A 2 -11.082 -1.048 0.017 1.00 0.00 H new ATOM 0 HA ASP A 2 -10.983 -3.396 -1.780 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -11.762 -1.303 -2.814 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -10.323 -0.469 -2.262 1.00 0.00 H new ATOM 20 N CYS A 3 -8.599 -3.812 -1.270 1.00 0.00 N ATOM 21 CA CYS A 3 -7.227 -4.054 -0.963 1.00 0.00 C ATOM 22 C CYS A 3 -6.356 -3.811 -2.140 1.00 0.00 C ATOM 23 O CYS A 3 -6.690 -4.153 -3.282 1.00 0.00 O ATOM 24 CB CYS A 3 -6.985 -5.401 -0.335 1.00 0.00 C ATOM 25 SG CYS A 3 -7.953 -5.673 1.199 1.00 0.00 S ATOM 0 H CYS A 3 -9.111 -4.617 -1.631 1.00 0.00 H new ATOM 0 HA CYS A 3 -6.950 -3.328 -0.198 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -7.234 -6.180 -1.056 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.924 -5.503 -0.109 1.00 0.00 H new ATOM 30 N ARG A 4 -5.264 -3.198 -1.875 1.00 0.00 N ATOM 31 CA ARG A 4 -4.363 -2.780 -2.903 1.00 0.00 C ATOM 32 C ARG A 4 -2.936 -2.868 -2.416 1.00 0.00 C ATOM 33 O ARG A 4 -2.614 -2.410 -1.317 1.00 0.00 O ATOM 34 CB ARG A 4 -4.720 -1.352 -3.268 1.00 0.00 C ATOM 35 CG ARG A 4 -4.033 -0.788 -4.491 1.00 0.00 C ATOM 36 CD ARG A 4 -4.660 0.540 -4.860 1.00 0.00 C ATOM 37 NE ARG A 4 -6.117 0.396 -5.039 1.00 0.00 N ATOM 38 CZ ARG A 4 -6.870 1.074 -5.892 1.00 0.00 C ATOM 39 NH1 ARG A 4 -6.337 2.003 -6.675 1.00 0.00 N ATOM 40 NH2 ARG A 4 -8.171 0.815 -5.948 1.00 0.00 N ATOM 0 H ARG A 4 -4.959 -2.965 -0.930 1.00 0.00 H new ATOM 0 HA ARG A 4 -4.449 -3.425 -3.777 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -5.797 -1.296 -3.423 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -4.487 -0.712 -2.417 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -2.969 -0.657 -4.295 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -4.120 -1.486 -5.324 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -4.455 1.274 -4.081 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -4.211 0.917 -5.779 1.00 0.00 H new ATOM 0 HE ARG A 4 -6.589 -0.290 -4.450 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -5.338 2.201 -6.624 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -6.926 2.519 -7.328 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -8.576 0.103 -5.340 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -8.766 1.328 -6.599 1.00 0.00 H new ATOM 54 N CYS A 5 -2.091 -3.473 -3.188 1.00 0.00 N ATOM 55 CA CYS A 5 -0.718 -3.544 -2.803 1.00 0.00 C ATOM 56 C CYS A 5 0.057 -2.427 -3.424 1.00 0.00 C ATOM 57 O CYS A 5 -0.074 -2.128 -4.627 1.00 0.00 O ATOM 58 CB CYS A 5 -0.089 -4.896 -3.088 1.00 0.00 C ATOM 59 SG CYS A 5 -1.073 -6.318 -2.480 1.00 0.00 S ATOM 0 H CYS A 5 -2.322 -3.919 -4.076 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.682 -3.428 -1.720 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.054 -4.999 -4.164 1.00 0.00 H new ATOM 0 HB3 CYS A 5 0.900 -4.929 -2.630 1.00 0.00 H new ATOM 64 N LEU A 6 0.824 -1.805 -2.606 1.00 0.00 N ATOM 65 CA LEU A 6 1.644 -0.682 -2.980 1.00 0.00 C ATOM 66 C LEU A 6 3.069 -1.039 -2.674 1.00 0.00 C ATOM 67 O LEU A 6 3.343 -1.727 -1.682 1.00 0.00 O ATOM 68 CB LEU A 6 1.245 0.573 -2.181 1.00 0.00 C ATOM 69 CG LEU A 6 -0.205 1.060 -2.320 1.00 0.00 C ATOM 70 CD1 LEU A 6 -0.443 2.265 -1.430 1.00 0.00 C ATOM 71 CD2 LEU A 6 -0.530 1.407 -3.763 1.00 0.00 C ATOM 0 H LEU A 6 0.911 -2.062 -1.623 1.00 0.00 H new ATOM 0 HA LEU A 6 1.513 -0.463 -4.040 1.00 0.00 H new ATOM 0 HB2 LEU A 6 1.436 0.377 -1.126 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.905 1.388 -2.479 1.00 0.00 H new ATOM 0 HG LEU A 6 -0.863 0.250 -2.007 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -1.475 2.599 -1.539 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -0.257 1.992 -0.391 1.00 0.00 H new ATOM 0 HD13 LEU A 6 0.232 3.070 -1.720 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -1.563 1.749 -3.831 1.00 0.00 H new ATOM 0 HD22 LEU A 6 0.137 2.198 -4.106 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -0.398 0.524 -4.388 1.00 0.00 H new ATOM 83 N CYS A 7 3.971 -0.598 -3.472 1.00 0.00 N ATOM 84 CA CYS A 7 5.339 -0.937 -3.254 1.00 0.00 C ATOM 85 C CYS A 7 6.168 0.321 -3.187 1.00 0.00 C ATOM 86 O CYS A 7 5.773 1.366 -3.716 1.00 0.00 O ATOM 87 CB CYS A 7 5.875 -1.838 -4.372 1.00 0.00 C ATOM 88 SG CYS A 7 4.871 -3.332 -4.725 1.00 0.00 S ATOM 0 H CYS A 7 3.794 -0.003 -4.281 1.00 0.00 H new ATOM 0 HA CYS A 7 5.406 -1.481 -2.312 1.00 0.00 H new ATOM 0 HB2 CYS A 7 5.952 -1.248 -5.285 1.00 0.00 H new ATOM 0 HB3 CYS A 7 6.885 -2.153 -4.109 1.00 0.00 H new ATOM 93 N ARG A 8 7.288 0.229 -2.532 1.00 0.00 N ATOM 94 CA ARG A 8 8.215 1.314 -2.435 1.00 0.00 C ATOM 95 C ARG A 8 9.597 0.766 -2.167 1.00 0.00 C ATOM 96 O ARG A 8 9.802 0.054 -1.176 1.00 0.00 O ATOM 97 CB ARG A 8 7.821 2.288 -1.313 1.00 0.00 C ATOM 98 CG ARG A 8 8.772 3.463 -1.192 1.00 0.00 C ATOM 99 CD ARG A 8 8.405 4.375 -0.049 1.00 0.00 C ATOM 100 NE ARG A 8 9.357 5.486 0.070 1.00 0.00 N ATOM 101 CZ ARG A 8 9.361 6.403 1.045 1.00 0.00 C ATOM 102 NH1 ARG A 8 8.477 6.330 2.042 1.00 0.00 N ATOM 103 NH2 ARG A 8 10.262 7.381 1.030 1.00 0.00 N ATOM 0 H ARG A 8 7.586 -0.615 -2.043 1.00 0.00 H new ATOM 0 HA ARG A 8 8.203 1.861 -3.377 1.00 0.00 H new ATOM 0 HB2 ARG A 8 6.813 2.660 -1.499 1.00 0.00 H new ATOM 0 HB3 ARG A 8 7.793 1.751 -0.365 1.00 0.00 H new ATOM 0 HG2 ARG A 8 9.787 3.094 -1.049 1.00 0.00 H new ATOM 0 HG3 ARG A 8 8.767 4.030 -2.123 1.00 0.00 H new ATOM 0 HD2 ARG A 8 7.400 4.768 -0.202 1.00 0.00 H new ATOM 0 HD3 ARG A 8 8.386 3.807 0.881 1.00 0.00 H new ATOM 0 HE ARG A 8 10.075 5.566 -0.650 1.00 0.00 H new ATOM 0 HH11 ARG A 8 7.794 5.573 2.064 1.00 0.00 H new ATOM 0 HH12 ARG A 8 8.484 7.031 2.783 1.00 0.00 H new ATOM 0 HH21 ARG A 8 10.948 7.431 0.277 1.00 0.00 H new ATOM 0 HH22 ARG A 8 10.267 8.081 1.772 1.00 0.00 H new ATOM 117 N ARG A 9 10.518 1.050 -3.073 1.00 0.00 N ATOM 118 CA ARG A 9 11.937 0.711 -2.937 1.00 0.00 C ATOM 119 C ARG A 9 12.139 -0.819 -2.743 1.00 0.00 C ATOM 120 O ARG A 9 12.995 -1.283 -1.987 1.00 0.00 O ATOM 121 CB ARG A 9 12.547 1.574 -1.803 1.00 0.00 C ATOM 122 CG ARG A 9 14.045 1.447 -1.571 1.00 0.00 C ATOM 123 CD ARG A 9 14.502 2.458 -0.537 1.00 0.00 C ATOM 124 NE ARG A 9 13.713 2.382 0.702 1.00 0.00 N ATOM 125 CZ ARG A 9 13.425 3.427 1.497 1.00 0.00 C ATOM 126 NH1 ARG A 9 13.932 4.624 1.237 1.00 0.00 N ATOM 127 NH2 ARG A 9 12.643 3.262 2.551 1.00 0.00 N ATOM 0 H ARG A 9 10.302 1.533 -3.945 1.00 0.00 H new ATOM 0 HA ARG A 9 12.473 0.947 -3.856 1.00 0.00 H new ATOM 0 HB2 ARG A 9 12.324 2.620 -2.015 1.00 0.00 H new ATOM 0 HB3 ARG A 9 12.037 1.322 -0.873 1.00 0.00 H new ATOM 0 HG2 ARG A 9 14.284 0.438 -1.234 1.00 0.00 H new ATOM 0 HG3 ARG A 9 14.580 1.606 -2.507 1.00 0.00 H new ATOM 0 HD2 ARG A 9 15.554 2.289 -0.307 1.00 0.00 H new ATOM 0 HD3 ARG A 9 14.424 3.462 -0.954 1.00 0.00 H new ATOM 0 HE ARG A 9 13.357 1.467 0.979 1.00 0.00 H new ATOM 0 HH11 ARG A 9 14.543 4.755 0.431 1.00 0.00 H new ATOM 0 HH12 ARG A 9 13.711 5.414 1.843 1.00 0.00 H new ATOM 0 HH21 ARG A 9 12.258 2.341 2.761 1.00 0.00 H new ATOM 0 HH22 ARG A 9 12.425 4.056 3.154 1.00 0.00 H new ATOM 141 N GLY A 10 11.311 -1.588 -3.419 1.00 0.00 N ATOM 142 CA GLY A 10 11.433 -3.025 -3.383 1.00 0.00 C ATOM 143 C GLY A 10 10.579 -3.672 -2.317 1.00 0.00 C ATOM 144 O GLY A 10 10.507 -4.905 -2.229 1.00 0.00 O ATOM 0 H GLY A 10 10.548 -1.240 -3.999 1.00 0.00 H new ATOM 0 HA2 GLY A 10 11.156 -3.430 -4.356 1.00 0.00 H new ATOM 0 HA3 GLY A 10 12.477 -3.290 -3.213 1.00 0.00 H new ATOM 148 N VAL A 11 9.937 -2.869 -1.509 1.00 0.00 N ATOM 149 CA VAL A 11 9.088 -3.382 -0.459 1.00 0.00 C ATOM 150 C VAL A 11 7.640 -3.268 -0.892 1.00 0.00 C ATOM 151 O VAL A 11 7.147 -2.169 -1.138 1.00 0.00 O ATOM 152 CB VAL A 11 9.298 -2.595 0.871 1.00 0.00 C ATOM 153 CG1 VAL A 11 8.359 -3.076 1.972 1.00 0.00 C ATOM 154 CG2 VAL A 11 10.741 -2.709 1.329 1.00 0.00 C ATOM 0 H VAL A 11 9.985 -1.851 -1.557 1.00 0.00 H new ATOM 0 HA VAL A 11 9.348 -4.425 -0.281 1.00 0.00 H new ATOM 0 HB VAL A 11 9.064 -1.549 0.671 1.00 0.00 H new ATOM 0 HG11 VAL A 11 8.539 -2.501 2.881 1.00 0.00 H new ATOM 0 HG12 VAL A 11 7.325 -2.939 1.654 1.00 0.00 H new ATOM 0 HG13 VAL A 11 8.541 -4.133 2.169 1.00 0.00 H new ATOM 0 HG21 VAL A 11 10.873 -2.155 2.258 1.00 0.00 H new ATOM 0 HG22 VAL A 11 10.989 -3.758 1.494 1.00 0.00 H new ATOM 0 HG23 VAL A 11 11.399 -2.296 0.564 1.00 0.00 H new ATOM 164 N CYS A 12 6.983 -4.381 -1.022 1.00 0.00 N ATOM 165 CA CYS A 12 5.595 -4.388 -1.374 1.00 0.00 C ATOM 166 C CYS A 12 4.765 -4.701 -0.181 1.00 0.00 C ATOM 167 O CYS A 12 5.003 -5.678 0.525 1.00 0.00 O ATOM 168 CB CYS A 12 5.295 -5.350 -2.503 1.00 0.00 C ATOM 169 SG CYS A 12 6.038 -4.874 -4.097 1.00 0.00 S ATOM 0 H CYS A 12 7.392 -5.306 -0.888 1.00 0.00 H new ATOM 0 HA CYS A 12 5.343 -3.390 -1.732 1.00 0.00 H new ATOM 0 HB2 CYS A 12 5.655 -6.341 -2.227 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.215 -5.425 -2.625 1.00 0.00 H new ATOM 174 N ARG A 13 3.831 -3.858 0.066 1.00 0.00 N ATOM 175 CA ARG A 13 2.938 -3.998 1.199 1.00 0.00 C ATOM 176 C ARG A 13 1.507 -3.892 0.739 1.00 0.00 C ATOM 177 O ARG A 13 1.193 -3.118 -0.177 1.00 0.00 O ATOM 178 CB ARG A 13 3.260 -2.957 2.269 1.00 0.00 C ATOM 179 CG ARG A 13 4.580 -3.215 2.985 1.00 0.00 C ATOM 180 CD ARG A 13 4.995 -2.051 3.862 1.00 0.00 C ATOM 181 NE ARG A 13 5.267 -0.846 3.065 1.00 0.00 N ATOM 182 CZ ARG A 13 6.215 0.067 3.328 1.00 0.00 C ATOM 183 NH1 ARG A 13 7.041 -0.087 4.363 1.00 0.00 N ATOM 184 NH2 ARG A 13 6.341 1.123 2.539 1.00 0.00 N ATOM 0 H ARG A 13 3.648 -3.035 -0.509 1.00 0.00 H new ATOM 0 HA ARG A 13 3.080 -4.982 1.647 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.292 -1.970 1.807 1.00 0.00 H new ATOM 0 HB3 ARG A 13 2.454 -2.940 3.003 1.00 0.00 H new ATOM 0 HG2 ARG A 13 4.490 -4.113 3.596 1.00 0.00 H new ATOM 0 HG3 ARG A 13 5.359 -3.408 2.248 1.00 0.00 H new ATOM 0 HD2 ARG A 13 4.207 -1.840 4.585 1.00 0.00 H new ATOM 0 HD3 ARG A 13 5.885 -2.321 4.430 1.00 0.00 H new ATOM 0 HE ARG A 13 4.685 -0.690 2.242 1.00 0.00 H new ATOM 0 HH11 ARG A 13 6.957 -0.906 4.965 1.00 0.00 H new ATOM 0 HH12 ARG A 13 7.757 0.614 4.552 1.00 0.00 H new ATOM 0 HH21 ARG A 13 5.720 1.238 1.738 1.00 0.00 H new ATOM 0 HH22 ARG A 13 7.059 1.821 2.732 1.00 0.00 H new ATOM 198 N CYS A 14 0.646 -4.657 1.336 1.00 0.00 N ATOM 199 CA CYS A 14 -0.720 -4.678 0.920 1.00 0.00 C ATOM 200 C CYS A 14 -1.608 -4.012 1.940 1.00 0.00 C ATOM 201 O CYS A 14 -1.784 -4.505 3.056 1.00 0.00 O ATOM 202 CB CYS A 14 -1.173 -6.096 0.573 1.00 0.00 C ATOM 203 SG CYS A 14 -0.165 -6.879 -0.750 1.00 0.00 S ATOM 0 H CYS A 14 0.867 -5.277 2.115 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.808 -4.095 0.003 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -1.126 -6.714 1.469 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -2.216 -6.070 0.258 1.00 0.00 H new ATOM 208 N ILE A 15 -2.164 -2.897 1.545 1.00 0.00 N ATOM 209 CA ILE A 15 -2.982 -2.090 2.406 1.00 0.00 C ATOM 210 C ILE A 15 -4.410 -2.102 1.870 1.00 0.00 C ATOM 211 O ILE A 15 -4.628 -2.218 0.662 1.00 0.00 O ATOM 212 CB ILE A 15 -2.427 -0.621 2.476 1.00 0.00 C ATOM 213 CG1 ILE A 15 -3.287 0.266 3.400 1.00 0.00 C ATOM 214 CG2 ILE A 15 -2.302 -0.004 1.081 1.00 0.00 C ATOM 215 CD1 ILE A 15 -2.813 1.704 3.511 1.00 0.00 C ATOM 0 H ILE A 15 -2.059 -2.520 0.603 1.00 0.00 H new ATOM 0 HA ILE A 15 -2.967 -2.497 3.417 1.00 0.00 H new ATOM 0 HB ILE A 15 -1.427 -0.674 2.907 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -4.314 0.262 3.034 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -3.302 -0.176 4.396 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -1.916 1.012 1.166 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -1.619 -0.603 0.478 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -3.282 0.019 0.604 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -3.475 2.255 4.180 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -1.798 1.723 3.908 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -2.825 2.168 2.525 1.00 0.00 H new ATOM 227 N CYS A 16 -5.358 -2.050 2.733 1.00 0.00 N ATOM 228 CA CYS A 16 -6.709 -2.014 2.303 1.00 0.00 C ATOM 229 C CYS A 16 -7.289 -0.657 2.612 1.00 0.00 C ATOM 230 O CYS A 16 -6.917 -0.020 3.610 1.00 0.00 O ATOM 231 CB CYS A 16 -7.524 -3.152 2.931 1.00 0.00 C ATOM 232 SG CYS A 16 -6.810 -4.832 2.663 1.00 0.00 S ATOM 0 H CYS A 16 -5.224 -2.031 3.744 1.00 0.00 H new ATOM 0 HA CYS A 16 -6.752 -2.170 1.225 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -7.610 -2.973 4.003 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.534 -3.129 2.522 1.00 0.00 H new ATOM 237 N THR A 17 -8.102 -0.158 1.730 1.00 0.00 N ATOM 238 CA THR A 17 -8.730 1.107 1.931 1.00 0.00 C ATOM 239 C THR A 17 -10.137 1.047 1.383 1.00 0.00 C ATOM 240 O THR A 17 -10.356 0.626 0.244 1.00 0.00 O ATOM 241 CB THR A 17 -7.963 2.202 1.210 1.00 0.00 C ATOM 242 OG1 THR A 17 -6.552 2.073 1.504 1.00 0.00 O ATOM 243 CG2 THR A 17 -8.439 3.577 1.647 1.00 0.00 C ATOM 0 H THR A 17 -8.346 -0.618 0.853 1.00 0.00 H new ATOM 0 HA THR A 17 -8.745 1.331 2.998 1.00 0.00 H new ATOM 0 HB THR A 17 -8.137 2.097 0.139 1.00 0.00 H new ATOM 0 HG1 THR A 17 -6.055 2.778 1.038 1.00 0.00 H new ATOM 0 HG21 THR A 17 -7.874 4.343 1.116 1.00 0.00 H new ATOM 0 HG22 THR A 17 -9.499 3.684 1.419 1.00 0.00 H new ATOM 0 HG23 THR A 17 -8.285 3.691 2.720 1.00 0.00 H new