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+ 145:sc= -1.88 (180deg=-3.28!) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.888 -0.088 2.179 1.00 0.00 N ATOM 2 CA GLY A 1 -12.324 -1.428 2.514 1.00 0.00 C ATOM 3 C GLY A 1 -12.001 -2.420 1.416 1.00 0.00 C ATOM 4 O GLY A 1 -12.573 -3.508 1.352 1.00 0.00 O ATOM 0 H1 GLY A 1 -12.564 0.603 2.562 1.00 0.00 H new ATOM 0 H2 GLY A 1 -10.948 0.084 2.589 1.00 0.00 H new ATOM 0 H3 GLY A 1 -11.839 0.013 1.145 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -11.845 -1.744 3.441 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -13.399 -1.425 2.695 1.00 0.00 H new ATOM 8 N ASP A 2 -11.100 -2.043 0.551 1.00 0.00 N ATOM 9 CA ASP A 2 -10.690 -2.882 -0.547 1.00 0.00 C ATOM 10 C ASP A 2 -9.181 -2.984 -0.544 1.00 0.00 C ATOM 11 O ASP A 2 -8.486 -1.970 -0.370 1.00 0.00 O ATOM 12 CB ASP A 2 -11.206 -2.293 -1.854 1.00 0.00 C ATOM 13 CG ASP A 2 -10.790 -3.077 -3.062 1.00 0.00 C ATOM 14 OD1 ASP A 2 -11.105 -4.277 -3.150 1.00 0.00 O ATOM 15 OD2 ASP A 2 -10.197 -2.493 -3.971 1.00 0.00 O ATOM 0 H ASP A 2 -10.626 -1.141 0.586 1.00 0.00 H new ATOM 0 HA ASP A 2 -11.106 -3.884 -0.442 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -12.294 -2.244 -1.818 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -10.844 -1.269 -1.951 1.00 0.00 H new ATOM 20 N CYS A 3 -8.663 -4.171 -0.688 1.00 0.00 N ATOM 21 CA CYS A 3 -7.242 -4.351 -0.584 1.00 0.00 C ATOM 22 C CYS A 3 -6.552 -4.318 -1.902 1.00 0.00 C ATOM 23 O CYS A 3 -7.035 -4.863 -2.905 1.00 0.00 O ATOM 24 CB CYS A 3 -6.883 -5.592 0.183 1.00 0.00 C ATOM 25 SG CYS A 3 -7.642 -5.686 1.847 1.00 0.00 S ATOM 0 H CYS A 3 -9.196 -5.020 -0.876 1.00 0.00 H new ATOM 0 HA CYS A 3 -6.879 -3.493 -0.018 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -7.189 -6.465 -0.394 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.799 -5.642 0.286 1.00 0.00 H new ATOM 30 N ARG A 4 -5.432 -3.681 -1.899 1.00 0.00 N ATOM 31 CA ARG A 4 -4.617 -3.536 -3.087 1.00 0.00 C ATOM 32 C ARG A 4 -3.148 -3.592 -2.697 1.00 0.00 C ATOM 33 O ARG A 4 -2.812 -3.414 -1.526 1.00 0.00 O ATOM 34 CB ARG A 4 -4.936 -2.214 -3.783 1.00 0.00 C ATOM 35 CG ARG A 4 -4.582 -0.970 -2.981 1.00 0.00 C ATOM 36 CD ARG A 4 -4.872 0.280 -3.775 1.00 0.00 C ATOM 37 NE ARG A 4 -4.454 1.486 -3.070 1.00 0.00 N ATOM 38 CZ ARG A 4 -4.222 2.666 -3.646 1.00 0.00 C ATOM 39 NH1 ARG A 4 -4.397 2.821 -4.950 1.00 0.00 N ATOM 40 NH2 ARG A 4 -3.819 3.685 -2.906 1.00 0.00 N ATOM 0 H ARG A 4 -5.039 -3.236 -1.069 1.00 0.00 H new ATOM 0 HA ARG A 4 -4.834 -4.349 -3.780 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -4.402 -2.181 -4.733 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -6.001 -2.189 -4.015 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -5.152 -0.956 -2.052 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -3.527 -0.996 -2.708 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -4.360 0.226 -4.736 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -5.940 0.336 -3.986 1.00 0.00 H new ATOM 0 HE ARG A 4 -4.330 1.422 -2.060 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -4.711 2.035 -5.519 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -4.218 3.726 -5.385 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -3.688 3.565 -1.902 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -3.640 4.591 -3.340 1.00 0.00 H new ATOM 54 N CYS A 5 -2.283 -3.843 -3.634 1.00 0.00 N ATOM 55 CA CYS A 5 -0.887 -3.915 -3.301 1.00 0.00 C ATOM 56 C CYS A 5 -0.098 -2.819 -3.963 1.00 0.00 C ATOM 57 O CYS A 5 -0.257 -2.529 -5.154 1.00 0.00 O ATOM 58 CB CYS A 5 -0.302 -5.291 -3.568 1.00 0.00 C ATOM 59 SG CYS A 5 -1.270 -6.669 -2.819 1.00 0.00 S ATOM 0 H CYS A 5 -2.509 -3.999 -4.616 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.809 -3.754 -2.226 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.240 -5.446 -4.645 1.00 0.00 H new ATOM 0 HB3 CYS A 5 0.717 -5.323 -3.182 1.00 0.00 H new ATOM 64 N LEU A 6 0.730 -2.212 -3.182 1.00 0.00 N ATOM 65 CA LEU A 6 1.547 -1.089 -3.587 1.00 0.00 C ATOM 66 C LEU A 6 2.967 -1.365 -3.179 1.00 0.00 C ATOM 67 O LEU A 6 3.203 -1.942 -2.110 1.00 0.00 O ATOM 68 CB LEU A 6 1.081 0.201 -2.877 1.00 0.00 C ATOM 69 CG LEU A 6 -0.333 0.706 -3.184 1.00 0.00 C ATOM 70 CD1 LEU A 6 -0.676 1.881 -2.286 1.00 0.00 C ATOM 71 CD2 LEU A 6 -0.447 1.125 -4.640 1.00 0.00 C ATOM 0 H LEU A 6 0.871 -2.483 -2.209 1.00 0.00 H new ATOM 0 HA LEU A 6 1.464 -0.956 -4.666 1.00 0.00 H new ATOM 0 HB2 LEU A 6 1.154 0.038 -1.802 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.784 0.996 -3.128 1.00 0.00 H new ATOM 0 HG LEU A 6 -1.035 -0.107 -2.996 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -1.683 2.231 -2.513 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -0.628 1.568 -1.243 1.00 0.00 H new ATOM 0 HD13 LEU A 6 0.036 2.689 -2.456 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -1.458 1.480 -4.838 1.00 0.00 H new ATOM 0 HD22 LEU A 6 0.265 1.924 -4.846 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -0.230 0.271 -5.282 1.00 0.00 H new ATOM 83 N CYS A 7 3.908 -0.990 -3.982 1.00 0.00 N ATOM 84 CA CYS A 7 5.272 -1.192 -3.598 1.00 0.00 C ATOM 85 C CYS A 7 5.913 0.133 -3.302 1.00 0.00 C ATOM 86 O CYS A 7 5.600 1.151 -3.940 1.00 0.00 O ATOM 87 CB CYS A 7 6.068 -1.987 -4.627 1.00 0.00 C ATOM 88 SG CYS A 7 5.213 -3.504 -5.234 1.00 0.00 S ATOM 0 H CYS A 7 3.766 -0.550 -4.891 1.00 0.00 H new ATOM 0 HA CYS A 7 5.277 -1.801 -2.694 1.00 0.00 H new ATOM 0 HB2 CYS A 7 6.287 -1.342 -5.478 1.00 0.00 H new ATOM 0 HB3 CYS A 7 7.024 -2.273 -4.189 1.00 0.00 H new ATOM 93 N ARG A 8 6.768 0.122 -2.319 1.00 0.00 N ATOM 94 CA ARG A 8 7.465 1.290 -1.822 1.00 0.00 C ATOM 95 C ARG A 8 8.789 0.828 -1.244 1.00 0.00 C ATOM 96 O ARG A 8 8.822 -0.166 -0.512 1.00 0.00 O ATOM 97 CB ARG A 8 6.657 2.006 -0.715 1.00 0.00 C ATOM 98 CG ARG A 8 5.321 2.594 -1.157 1.00 0.00 C ATOM 99 CD ARG A 8 4.574 3.229 -0.002 1.00 0.00 C ATOM 100 NE ARG A 8 5.305 4.355 0.600 1.00 0.00 N ATOM 101 CZ ARG A 8 4.800 5.176 1.534 1.00 0.00 C ATOM 102 NH1 ARG A 8 3.532 5.067 1.906 1.00 0.00 N ATOM 103 NH2 ARG A 8 5.556 6.125 2.075 1.00 0.00 N ATOM 0 H ARG A 8 7.013 -0.732 -1.817 1.00 0.00 H new ATOM 0 HA ARG A 8 7.607 1.995 -2.641 1.00 0.00 H new ATOM 0 HB2 ARG A 8 6.474 1.298 0.093 1.00 0.00 H new ATOM 0 HB3 ARG A 8 7.269 2.808 -0.303 1.00 0.00 H new ATOM 0 HG2 ARG A 8 5.492 3.340 -1.933 1.00 0.00 H new ATOM 0 HG3 ARG A 8 4.707 1.809 -1.599 1.00 0.00 H new ATOM 0 HD2 ARG A 8 3.602 3.578 -0.352 1.00 0.00 H new ATOM 0 HD3 ARG A 8 4.386 2.474 0.762 1.00 0.00 H new ATOM 0 HE ARG A 8 6.261 4.523 0.286 1.00 0.00 H new ATOM 0 HH11 ARG A 8 2.935 4.357 1.482 1.00 0.00 H new ATOM 0 HH12 ARG A 8 3.153 5.693 2.616 1.00 0.00 H new ATOM 0 HH21 ARG A 8 6.527 6.233 1.781 1.00 0.00 H new ATOM 0 HH22 ARG A 8 5.166 6.745 2.784 1.00 0.00 H new ATOM 117 N ARG A 9 9.870 1.497 -1.623 1.00 0.00 N ATOM 118 CA ARG A 9 11.237 1.208 -1.132 1.00 0.00 C ATOM 119 C ARG A 9 11.674 -0.209 -1.566 1.00 0.00 C ATOM 120 O ARG A 9 12.484 -0.877 -0.909 1.00 0.00 O ATOM 121 CB ARG A 9 11.298 1.366 0.406 1.00 0.00 C ATOM 122 CG ARG A 9 12.693 1.493 0.996 1.00 0.00 C ATOM 123 CD ARG A 9 12.631 1.483 2.512 1.00 0.00 C ATOM 124 NE ARG A 9 12.201 0.171 3.026 1.00 0.00 N ATOM 125 CZ ARG A 9 11.391 -0.045 4.072 1.00 0.00 C ATOM 126 NH1 ARG A 9 10.773 0.970 4.665 1.00 0.00 N ATOM 127 NH2 ARG A 9 11.187 -1.288 4.511 1.00 0.00 N ATOM 0 H ARG A 9 9.836 2.269 -2.289 1.00 0.00 H new ATOM 0 HA ARG A 9 11.931 1.924 -1.573 1.00 0.00 H new ATOM 0 HB2 ARG A 9 10.722 2.248 0.686 1.00 0.00 H new ATOM 0 HB3 ARG A 9 10.807 0.506 0.862 1.00 0.00 H new ATOM 0 HG2 ARG A 9 13.318 0.672 0.646 1.00 0.00 H new ATOM 0 HG3 ARG A 9 13.158 2.417 0.651 1.00 0.00 H new ATOM 0 HD2 ARG A 9 13.611 1.731 2.919 1.00 0.00 H new ATOM 0 HD3 ARG A 9 11.940 2.253 2.854 1.00 0.00 H new ATOM 0 HE ARG A 9 12.554 -0.653 2.539 1.00 0.00 H new ATOM 0 HH11 ARG A 9 10.913 1.921 4.325 1.00 0.00 H new ATOM 0 HH12 ARG A 9 10.158 0.798 5.460 1.00 0.00 H new ATOM 0 HH21 ARG A 9 11.647 -2.073 4.051 1.00 0.00 H new ATOM 0 HH22 ARG A 9 10.571 -1.453 5.307 1.00 0.00 H new ATOM 141 N GLY A 10 11.106 -0.666 -2.666 1.00 0.00 N ATOM 142 CA GLY A 10 11.412 -1.979 -3.187 1.00 0.00 C ATOM 143 C GLY A 10 10.668 -3.079 -2.457 1.00 0.00 C ATOM 144 O GLY A 10 10.873 -4.260 -2.722 1.00 0.00 O ATOM 0 H GLY A 10 10.426 -0.141 -3.217 1.00 0.00 H new ATOM 0 HA2 GLY A 10 11.159 -2.014 -4.247 1.00 0.00 H new ATOM 0 HA3 GLY A 10 12.485 -2.157 -3.110 1.00 0.00 H new ATOM 148 N VAL A 11 9.804 -2.700 -1.543 1.00 0.00 N ATOM 149 CA VAL A 11 9.060 -3.648 -0.755 1.00 0.00 C ATOM 150 C VAL A 11 7.612 -3.531 -1.145 1.00 0.00 C ATOM 151 O VAL A 11 7.083 -2.421 -1.251 1.00 0.00 O ATOM 152 CB VAL A 11 9.198 -3.359 0.771 1.00 0.00 C ATOM 153 CG1 VAL A 11 8.473 -4.404 1.615 1.00 0.00 C ATOM 154 CG2 VAL A 11 10.658 -3.258 1.181 1.00 0.00 C ATOM 0 H VAL A 11 9.599 -1.724 -1.327 1.00 0.00 H new ATOM 0 HA VAL A 11 9.448 -4.649 -0.942 1.00 0.00 H new ATOM 0 HB VAL A 11 8.722 -2.396 0.958 1.00 0.00 H new ATOM 0 HG11 VAL A 11 8.594 -4.166 2.672 1.00 0.00 H new ATOM 0 HG12 VAL A 11 7.413 -4.404 1.362 1.00 0.00 H new ATOM 0 HG13 VAL A 11 8.894 -5.389 1.415 1.00 0.00 H new ATOM 0 HG21 VAL A 11 10.723 -3.056 2.250 1.00 0.00 H new ATOM 0 HG22 VAL A 11 11.164 -4.197 0.958 1.00 0.00 H new ATOM 0 HG23 VAL A 11 11.136 -2.448 0.629 1.00 0.00 H new ATOM 164 N CYS A 12 6.979 -4.627 -1.387 1.00 0.00 N ATOM 165 CA CYS A 12 5.603 -4.592 -1.739 1.00 0.00 C ATOM 166 C CYS A 12 4.749 -4.874 -0.537 1.00 0.00 C ATOM 167 O CYS A 12 5.005 -5.807 0.227 1.00 0.00 O ATOM 168 CB CYS A 12 5.301 -5.501 -2.907 1.00 0.00 C ATOM 169 SG CYS A 12 6.248 -5.066 -4.420 1.00 0.00 S ATOM 0 H CYS A 12 7.393 -5.558 -1.347 1.00 0.00 H new ATOM 0 HA CYS A 12 5.356 -3.586 -2.079 1.00 0.00 H new ATOM 0 HB2 CYS A 12 5.527 -6.530 -2.627 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.234 -5.457 -3.128 1.00 0.00 H new ATOM 174 N ARG A 13 3.787 -4.026 -0.328 1.00 0.00 N ATOM 175 CA ARG A 13 2.905 -4.121 0.799 1.00 0.00 C ATOM 176 C ARG A 13 1.488 -4.108 0.299 1.00 0.00 C ATOM 177 O ARG A 13 1.170 -3.396 -0.658 1.00 0.00 O ATOM 178 CB ARG A 13 3.110 -2.934 1.743 1.00 0.00 C ATOM 179 CG ARG A 13 4.531 -2.761 2.261 1.00 0.00 C ATOM 180 CD ARG A 13 4.610 -1.619 3.261 1.00 0.00 C ATOM 181 NE ARG A 13 3.813 -1.899 4.464 1.00 0.00 N ATOM 182 CZ ARG A 13 3.611 -1.051 5.483 1.00 0.00 C ATOM 183 NH1 ARG A 13 4.116 0.195 5.445 1.00 0.00 N ATOM 184 NH2 ARG A 13 2.896 -1.451 6.530 1.00 0.00 N ATOM 0 H ARG A 13 3.589 -3.237 -0.944 1.00 0.00 H new ATOM 0 HA ARG A 13 3.115 -5.042 1.342 1.00 0.00 H new ATOM 0 HB2 ARG A 13 2.815 -2.022 1.225 1.00 0.00 H new ATOM 0 HB3 ARG A 13 2.440 -3.047 2.595 1.00 0.00 H new ATOM 0 HG2 ARG A 13 4.865 -3.685 2.732 1.00 0.00 H new ATOM 0 HG3 ARG A 13 5.205 -2.566 1.427 1.00 0.00 H new ATOM 0 HD2 ARG A 13 5.650 -1.452 3.543 1.00 0.00 H new ATOM 0 HD3 ARG A 13 4.255 -0.700 2.794 1.00 0.00 H new ATOM 0 HE ARG A 13 3.376 -2.818 4.529 1.00 0.00 H new ATOM 0 HH11 ARG A 13 4.657 0.501 4.637 1.00 0.00 H new ATOM 0 HH12 ARG A 13 3.958 0.834 6.224 1.00 0.00 H new ATOM 0 HH21 ARG A 13 2.508 -2.394 6.552 1.00 0.00 H new ATOM 0 HH22 ARG A 13 2.736 -0.815 7.311 1.00 0.00 H new ATOM 198 N CYS A 14 0.644 -4.871 0.904 1.00 0.00 N ATOM 199 CA CYS A 14 -0.724 -4.876 0.509 1.00 0.00 C ATOM 200 C CYS A 14 -1.553 -4.119 1.517 1.00 0.00 C ATOM 201 O CYS A 14 -1.784 -4.565 2.643 1.00 0.00 O ATOM 202 CB CYS A 14 -1.228 -6.279 0.231 1.00 0.00 C ATOM 203 SG CYS A 14 -0.289 -7.141 -1.093 1.00 0.00 S ATOM 0 H CYS A 14 0.876 -5.499 1.673 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.822 -4.352 -0.442 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -1.171 -6.866 1.148 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -2.279 -6.230 -0.052 1.00 0.00 H new ATOM 208 N ILE A 15 -1.972 -2.960 1.105 1.00 0.00 N ATOM 209 CA ILE A 15 -2.641 -2.020 1.955 1.00 0.00 C ATOM 210 C ILE A 15 -4.108 -2.007 1.590 1.00 0.00 C ATOM 211 O ILE A 15 -4.466 -2.115 0.411 1.00 0.00 O ATOM 212 CB ILE A 15 -2.033 -0.594 1.765 1.00 0.00 C ATOM 213 CG1 ILE A 15 -0.502 -0.644 1.953 1.00 0.00 C ATOM 214 CG2 ILE A 15 -2.658 0.400 2.744 1.00 0.00 C ATOM 215 CD1 ILE A 15 0.206 0.680 1.732 1.00 0.00 C ATOM 0 H ILE A 15 -1.856 -2.634 0.146 1.00 0.00 H new ATOM 0 HA ILE A 15 -2.516 -2.310 2.998 1.00 0.00 H new ATOM 0 HB ILE A 15 -2.255 -0.256 0.753 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -0.284 -0.993 2.962 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -0.089 -1.381 1.265 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -2.218 1.386 2.592 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -3.733 0.452 2.573 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -2.469 0.072 3.766 1.00 0.00 H new ATOM 0 HD11 ILE A 15 1.277 0.550 1.885 1.00 0.00 H new ATOM 0 HD12 ILE A 15 0.024 1.024 0.714 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -0.174 1.418 2.438 1.00 0.00 H new ATOM 227 N CYS A 16 -4.952 -1.915 2.557 1.00 0.00 N ATOM 228 CA CYS A 16 -6.347 -1.890 2.277 1.00 0.00 C ATOM 229 C CYS A 16 -6.886 -0.501 2.540 1.00 0.00 C ATOM 230 O CYS A 16 -6.617 0.100 3.582 1.00 0.00 O ATOM 231 CB CYS A 16 -7.089 -2.941 3.101 1.00 0.00 C ATOM 232 SG CYS A 16 -6.361 -4.625 3.018 1.00 0.00 S ATOM 0 H CYS A 16 -4.704 -1.856 3.545 1.00 0.00 H new ATOM 0 HA CYS A 16 -6.507 -2.135 1.227 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -7.111 -2.619 4.142 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.123 -2.989 2.760 1.00 0.00 H new ATOM 237 N THR A 17 -7.575 0.036 1.592 1.00 0.00 N ATOM 238 CA THR A 17 -8.157 1.341 1.717 1.00 0.00 C ATOM 239 C THR A 17 -9.514 1.277 1.065 1.00 0.00 C ATOM 240 O THR A 17 -9.701 0.489 0.137 1.00 0.00 O ATOM 241 CB THR A 17 -7.263 2.403 1.033 1.00 0.00 C ATOM 242 OG1 THR A 17 -5.916 2.257 1.540 1.00 0.00 O ATOM 243 CG2 THR A 17 -7.745 3.817 1.339 1.00 0.00 C ATOM 0 H THR A 17 -7.756 -0.418 0.697 1.00 0.00 H new ATOM 0 HA THR A 17 -8.247 1.631 2.764 1.00 0.00 H new ATOM 0 HB THR A 17 -7.304 2.251 -0.046 1.00 0.00 H new ATOM 0 HG1 THR A 17 -5.333 2.921 1.117 1.00 0.00 H new ATOM 0 HG21 THR A 17 -7.095 4.538 0.843 1.00 0.00 H new ATOM 0 HG22 THR A 17 -8.766 3.940 0.977 1.00 0.00 H new ATOM 0 HG23 THR A 17 -7.719 3.985 2.416 1.00 0.00 H new