USER MOD reduce.3.24.130724 H: found=0, std=0, add=137, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 138 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 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= -2.37 K(o=-2.4,f=-0.56) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 104 N ILE A 6 4.613 -1.475 -7.964 1.00 0.00 N ATOM 105 CA ILE A 6 5.687 -2.419 -8.226 1.00 0.00 C ATOM 106 C ILE A 6 5.808 -2.640 -9.735 1.00 0.00 C ATOM 107 O ILE A 6 6.898 -2.541 -10.295 1.00 0.00 O ATOM 108 CB ILE A 6 5.473 -3.708 -7.430 1.00 0.00 C ATOM 109 CG1 ILE A 6 5.333 -3.413 -5.935 1.00 0.00 C ATOM 110 CG2 ILE A 6 6.587 -4.718 -7.713 1.00 0.00 C ATOM 111 CD1 ILE A 6 5.603 -4.667 -5.101 1.00 0.00 C ATOM 0 HA ILE A 6 6.641 -2.016 -7.885 1.00 0.00 H new ATOM 0 HB ILE A 6 4.537 -4.160 -7.758 1.00 0.00 H new ATOM 0 HG12 ILE A 6 6.030 -2.625 -5.649 1.00 0.00 H new ATOM 0 HG13 ILE A 6 4.329 -3.042 -5.726 1.00 0.00 H new ATOM 0 HG21 ILE A 6 6.411 -5.625 -7.135 1.00 0.00 H new ATOM 0 HG22 ILE A 6 6.597 -4.961 -8.776 1.00 0.00 H new ATOM 0 HG23 ILE A 6 7.548 -4.288 -7.430 1.00 0.00 H new ATOM 0 HD11 ILE A 6 5.497 -4.430 -4.042 1.00 0.00 H new ATOM 0 HD12 ILE A 6 4.889 -5.445 -5.372 1.00 0.00 H new ATOM 0 HD13 ILE A 6 6.616 -5.021 -5.294 1.00 0.00 H new ATOM 123 N ILE A 7 4.672 -2.937 -10.351 1.00 0.00 N ATOM 124 CA ILE A 7 4.638 -3.173 -11.784 1.00 0.00 C ATOM 125 C ILE A 7 5.456 -2.093 -12.495 1.00 0.00 C ATOM 126 O ILE A 7 6.009 -2.334 -13.567 1.00 0.00 O ATOM 127 CB ILE A 7 3.192 -3.273 -12.275 1.00 0.00 C ATOM 128 CG1 ILE A 7 3.040 -4.393 -13.307 1.00 0.00 C ATOM 129 CG2 ILE A 7 2.702 -1.927 -12.813 1.00 0.00 C ATOM 130 CD1 ILE A 7 4.184 -4.362 -14.323 1.00 0.00 C ATOM 0 H ILE A 7 3.769 -3.019 -9.883 1.00 0.00 H new ATOM 0 HA ILE A 7 5.100 -4.131 -12.024 1.00 0.00 H new ATOM 0 HB ILE A 7 2.559 -3.530 -11.426 1.00 0.00 H new ATOM 0 HG12 ILE A 7 3.024 -5.358 -12.801 1.00 0.00 H new ATOM 0 HG13 ILE A 7 2.086 -4.288 -13.825 1.00 0.00 H new ATOM 0 HG21 ILE A 7 1.672 -2.025 -13.156 1.00 0.00 H new ATOM 0 HG22 ILE A 7 2.751 -1.179 -12.022 1.00 0.00 H new ATOM 0 HG23 ILE A 7 3.333 -1.616 -13.646 1.00 0.00 H new ATOM 0 HD11 ILE A 7 4.052 -5.168 -15.045 1.00 0.00 H new ATOM 0 HD12 ILE A 7 4.182 -3.405 -14.844 1.00 0.00 H new ATOM 0 HD13 ILE A 7 5.134 -4.491 -13.805 1.00 0.00 H new ATOM 142 N ARG A 8 5.507 -0.927 -11.869 1.00 0.00 N ATOM 143 CA ARG A 8 6.248 0.191 -12.428 1.00 0.00 C ATOM 144 C ARG A 8 7.662 0.234 -11.846 1.00 0.00 C ATOM 145 O ARG A 8 8.537 0.913 -12.381 1.00 0.00 O ATOM 146 CB ARG A 8 5.544 1.518 -12.140 1.00 0.00 C ATOM 147 CG ARG A 8 4.079 1.291 -11.763 1.00 0.00 C ATOM 148 CD ARG A 8 3.345 2.623 -11.587 1.00 0.00 C ATOM 149 NE ARG A 8 2.029 2.568 -12.261 1.00 0.00 N ATOM 150 CZ ARG A 8 1.858 2.675 -13.586 1.00 0.00 C ATOM 151 NH1 ARG A 8 2.920 2.842 -14.386 1.00 0.00 N ATOM 152 NH2 ARG A 8 0.627 2.614 -14.110 1.00 0.00 N ATOM 0 H ARG A 8 5.047 -0.732 -10.980 1.00 0.00 H new ATOM 0 HA ARG A 8 6.300 0.048 -13.507 1.00 0.00 H new ATOM 0 HB2 ARG A 8 6.056 2.037 -11.329 1.00 0.00 H new ATOM 0 HB3 ARG A 8 5.602 2.162 -13.017 1.00 0.00 H new ATOM 0 HG2 ARG A 8 3.588 0.701 -12.537 1.00 0.00 H new ATOM 0 HG3 ARG A 8 4.023 0.716 -10.839 1.00 0.00 H new ATOM 0 HD2 ARG A 8 3.211 2.837 -10.527 1.00 0.00 H new ATOM 0 HD3 ARG A 8 3.942 3.435 -12.003 1.00 0.00 H new ATOM 0 HE ARG A 8 1.200 2.441 -11.681 1.00 0.00 H new ATOM 0 HH11 ARG A 8 3.857 2.888 -13.986 1.00 0.00 H new ATOM 0 HH12 ARG A 8 2.791 2.924 -15.395 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -0.181 2.486 -13.501 1.00 0.00 H new ATOM 0 HH22 ARG A 8 0.497 2.696 -15.118 1.00 0.00 H new ATOM 166 N LYS A 9 7.842 -0.499 -10.757 1.00 0.00 N ATOM 167 CA LYS A 9 9.135 -0.553 -10.096 1.00 0.00 C ATOM 168 C LYS A 9 10.135 -1.279 -10.999 1.00 0.00 C ATOM 169 O LYS A 9 11.336 -1.022 -10.934 1.00 0.00 O ATOM 170 CB LYS A 9 9.000 -1.173 -8.704 1.00 0.00 C ATOM 171 CG LYS A 9 8.486 -0.145 -7.694 1.00 0.00 C ATOM 172 CD LYS A 9 8.083 -0.821 -6.382 1.00 0.00 C ATOM 173 CE LYS A 9 8.995 -0.381 -5.235 1.00 0.00 C ATOM 174 NZ LYS A 9 8.816 -1.264 -4.061 1.00 0.00 N ATOM 0 H LYS A 9 7.114 -1.061 -10.316 1.00 0.00 H new ATOM 0 HA LYS A 9 9.523 0.453 -9.935 1.00 0.00 H new ATOM 0 HB2 LYS A 9 8.317 -2.021 -8.744 1.00 0.00 H new ATOM 0 HB3 LYS A 9 9.966 -1.557 -8.378 1.00 0.00 H new ATOM 0 HG2 LYS A 9 9.259 0.599 -7.502 1.00 0.00 H new ATOM 0 HG3 LYS A 9 7.630 0.385 -8.112 1.00 0.00 H new ATOM 0 HD2 LYS A 9 7.049 -0.573 -6.144 1.00 0.00 H new ATOM 0 HD3 LYS A 9 8.133 -1.904 -6.496 1.00 0.00 H new ATOM 0 HE2 LYS A 9 10.035 -0.405 -5.560 1.00 0.00 H new ATOM 0 HE3 LYS A 9 8.771 0.650 -4.960 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 9.443 -0.951 -3.292 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 7.827 -1.220 -3.741 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 9.052 -2.242 -4.323 1.00 0.00 H new ATOM 188 N ILE A 10 9.601 -2.172 -11.820 1.00 0.00 N ATOM 189 CA ILE A 10 10.432 -2.937 -12.734 1.00 0.00 C ATOM 190 C ILE A 10 11.154 -1.980 -13.683 1.00 0.00 C ATOM 191 O ILE A 10 12.383 -1.950 -13.724 1.00 0.00 O ATOM 192 CB ILE A 10 9.598 -4.002 -13.451 1.00 0.00 C ATOM 193 CG1 ILE A 10 8.262 -3.425 -13.925 1.00 0.00 C ATOM 194 CG2 ILE A 10 9.409 -5.237 -12.569 1.00 0.00 C ATOM 195 CD1 ILE A 10 8.155 -3.471 -15.450 1.00 0.00 C ATOM 0 H ILE A 10 8.604 -2.382 -11.871 1.00 0.00 H new ATOM 0 HA ILE A 10 11.200 -3.482 -12.186 1.00 0.00 H new ATOM 0 HB ILE A 10 10.143 -4.322 -14.339 1.00 0.00 H new ATOM 0 HG12 ILE A 10 7.441 -3.989 -13.482 1.00 0.00 H new ATOM 0 HG13 ILE A 10 8.164 -2.395 -13.581 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.813 -5.977 -13.103 1.00 0.00 H new ATOM 0 HG22 ILE A 10 10.383 -5.662 -12.325 1.00 0.00 H new ATOM 0 HG23 ILE A 10 8.896 -4.953 -11.650 1.00 0.00 H new ATOM 0 HD11 ILE A 10 7.196 -3.055 -15.760 1.00 0.00 H new ATOM 0 HD12 ILE A 10 8.963 -2.886 -15.889 1.00 0.00 H new ATOM 0 HD13 ILE A 10 8.229 -4.504 -15.789 1.00 0.00 H new ATOM 207 N ILE A 11 10.361 -1.220 -14.424 1.00 0.00 N ATOM 208 CA ILE A 11 10.909 -0.264 -15.371 1.00 0.00 C ATOM 209 C ILE A 11 11.761 0.760 -14.618 1.00 0.00 C ATOM 210 O ILE A 11 12.496 1.533 -15.231 1.00 0.00 O ATOM 211 CB ILE A 11 9.793 0.362 -16.208 1.00 0.00 C ATOM 212 CG1 ILE A 11 10.367 1.136 -17.397 1.00 0.00 C ATOM 213 CG2 ILE A 11 8.881 1.234 -15.343 1.00 0.00 C ATOM 214 CD1 ILE A 11 10.286 0.308 -18.681 1.00 0.00 C ATOM 0 H ILE A 11 9.342 -1.247 -14.388 1.00 0.00 H new ATOM 0 HA ILE A 11 11.565 -0.766 -16.082 1.00 0.00 H new ATOM 0 HB ILE A 11 9.179 -0.442 -16.613 1.00 0.00 H new ATOM 0 HG12 ILE A 11 9.819 2.069 -17.527 1.00 0.00 H new ATOM 0 HG13 ILE A 11 11.405 1.401 -17.196 1.00 0.00 H new ATOM 0 HG21 ILE A 11 8.096 1.667 -15.963 1.00 0.00 H new ATOM 0 HG22 ILE A 11 8.430 0.624 -14.560 1.00 0.00 H new ATOM 0 HG23 ILE A 11 9.466 2.033 -14.888 1.00 0.00 H new ATOM 0 HD11 ILE A 11 10.700 0.881 -19.510 1.00 0.00 H new ATOM 0 HD12 ILE A 11 10.855 -0.613 -18.556 1.00 0.00 H new ATOM 0 HD13 ILE A 11 9.245 0.065 -18.892 1.00 0.00 H new ATOM 226 N HIS A 12 11.634 0.733 -13.299 1.00 0.00 N ATOM 227 CA HIS A 12 12.383 1.650 -12.457 1.00 0.00 C ATOM 228 C HIS A 12 13.676 0.978 -11.991 1.00 0.00 C ATOM 229 O HIS A 12 14.770 1.464 -12.275 1.00 0.00 O ATOM 230 CB HIS A 12 11.521 2.147 -11.294 1.00 0.00 C ATOM 231 CG HIS A 12 12.215 3.146 -10.399 1.00 0.00 C ATOM 232 ND1 HIS A 12 11.662 4.372 -10.075 1.00 0.00 N ATOM 233 CD2 HIS A 12 13.420 3.087 -9.763 1.00 0.00 C ATOM 234 CE1 HIS A 12 12.505 5.015 -9.280 1.00 0.00 C ATOM 235 NE2 HIS A 12 13.594 4.216 -9.088 1.00 0.00 N ATOM 0 H HIS A 12 11.024 0.091 -12.793 1.00 0.00 H new ATOM 0 HA HIS A 12 12.660 2.534 -13.032 1.00 0.00 H new ATOM 0 HB2 HIS A 12 10.615 2.602 -11.695 1.00 0.00 H new ATOM 0 HB3 HIS A 12 11.210 1.292 -10.694 1.00 0.00 H new ATOM 0 HD2 HIS A 12 14.115 2.261 -9.802 1.00 0.00 H new ATOM 0 HE1 HIS A 12 12.356 5.998 -8.858 1.00 0.00 H new ATOM 0 HE2 HIS A 12 14.408 4.448 -8.519 1.00 0.00 H new ATOM 244 N ILE A 13 13.509 -0.129 -11.282 1.00 0.00 N ATOM 245 CA ILE A 13 14.649 -0.873 -10.774 1.00 0.00 C ATOM 246 C ILE A 13 15.586 -1.216 -11.934 1.00 0.00 C ATOM 247 O ILE A 13 16.803 -1.079 -11.814 1.00 0.00 O ATOM 248 CB ILE A 13 14.181 -2.093 -9.979 1.00 0.00 C ATOM 249 CG1 ILE A 13 13.415 -1.670 -8.724 1.00 0.00 C ATOM 250 CG2 ILE A 13 15.356 -3.016 -9.650 1.00 0.00 C ATOM 251 CD1 ILE A 13 13.808 -0.255 -8.293 1.00 0.00 C ATOM 0 H ILE A 13 12.600 -0.529 -11.047 1.00 0.00 H new ATOM 0 HA ILE A 13 15.220 -0.265 -10.072 1.00 0.00 H new ATOM 0 HB ILE A 13 13.489 -2.661 -10.601 1.00 0.00 H new ATOM 0 HG12 ILE A 13 12.343 -1.711 -8.917 1.00 0.00 H new ATOM 0 HG13 ILE A 13 13.620 -2.371 -7.915 1.00 0.00 H new ATOM 0 HG21 ILE A 13 14.996 -3.876 -9.084 1.00 0.00 H new ATOM 0 HG22 ILE A 13 15.820 -3.359 -10.575 1.00 0.00 H new ATOM 0 HG23 ILE A 13 16.090 -2.472 -9.056 1.00 0.00 H new ATOM 0 HD11 ILE A 13 13.249 0.021 -7.399 1.00 0.00 H new ATOM 0 HD12 ILE A 13 14.876 -0.224 -8.078 1.00 0.00 H new ATOM 0 HD13 ILE A 13 13.579 0.447 -9.095 1.00 0.00 H new ATOM 263 N ILE A 14 14.984 -1.655 -13.029 1.00 0.00 N ATOM 264 CA ILE A 14 15.750 -2.019 -14.209 1.00 0.00 C ATOM 265 C ILE A 14 16.506 -0.790 -14.720 1.00 0.00 C ATOM 266 O ILE A 14 17.677 -0.885 -15.083 1.00 0.00 O ATOM 267 CB ILE A 14 14.843 -2.663 -15.259 1.00 0.00 C ATOM 268 CG1 ILE A 14 14.184 -3.930 -14.712 1.00 0.00 C ATOM 269 CG2 ILE A 14 15.609 -2.929 -16.557 1.00 0.00 C ATOM 270 CD1 ILE A 14 13.001 -4.355 -15.585 1.00 0.00 C ATOM 0 H ILE A 14 13.975 -1.767 -13.124 1.00 0.00 H new ATOM 0 HA ILE A 14 16.497 -2.773 -13.961 1.00 0.00 H new ATOM 0 HB ILE A 14 14.043 -1.961 -15.496 1.00 0.00 H new ATOM 0 HG12 ILE A 14 14.917 -4.736 -14.669 1.00 0.00 H new ATOM 0 HG13 ILE A 14 13.843 -3.755 -13.692 1.00 0.00 H new ATOM 0 HG21 ILE A 14 14.941 -3.387 -17.286 1.00 0.00 H new ATOM 0 HG22 ILE A 14 15.990 -1.988 -16.954 1.00 0.00 H new ATOM 0 HG23 ILE A 14 16.443 -3.602 -16.356 1.00 0.00 H new ATOM 0 HD11 ILE A 14 12.551 -5.258 -15.173 1.00 0.00 H new ATOM 0 HD12 ILE A 14 12.259 -3.557 -15.606 1.00 0.00 H new ATOM 0 HD13 ILE A 14 13.349 -4.553 -16.599 1.00 0.00 H new ATOM 282 N LYS A 15 15.805 0.334 -14.731 1.00 0.00 N ATOM 283 CA LYS A 15 16.396 1.579 -15.191 1.00 0.00 C ATOM 284 C LYS A 15 17.336 2.122 -14.113 1.00 0.00 C ATOM 285 O LYS A 15 18.493 2.434 -14.392 1.00 0.00 O ATOM 286 CB LYS A 15 15.305 2.567 -15.609 1.00 0.00 C ATOM 287 CG LYS A 15 15.285 2.751 -17.128 1.00 0.00 C ATOM 288 CD LYS A 15 15.461 4.223 -17.505 1.00 0.00 C ATOM 289 CE LYS A 15 16.874 4.708 -17.173 1.00 0.00 C ATOM 290 NZ LYS A 15 17.390 5.578 -18.253 1.00 0.00 N ATOM 0 H LYS A 15 14.834 0.409 -14.429 1.00 0.00 H new ATOM 0 HA LYS A 15 16.999 1.408 -16.083 1.00 0.00 H new ATOM 0 HB2 LYS A 15 14.334 2.207 -15.270 1.00 0.00 H new ATOM 0 HB3 LYS A 15 15.475 3.529 -15.125 1.00 0.00 H new ATOM 0 HG2 LYS A 15 16.081 2.159 -17.580 1.00 0.00 H new ATOM 0 HG3 LYS A 15 14.343 2.379 -17.530 1.00 0.00 H new ATOM 0 HD2 LYS A 15 15.268 4.355 -18.570 1.00 0.00 H new ATOM 0 HD3 LYS A 15 14.729 4.829 -16.971 1.00 0.00 H new ATOM 0 HE2 LYS A 15 16.865 5.255 -16.230 1.00 0.00 H new ATOM 0 HE3 LYS A 15 17.536 3.853 -17.039 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 18.350 5.898 -18.012 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 17.417 5.045 -19.145 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 16.767 6.403 -18.362 1.00 0.00 H new ATOM 304 N LYS A 16 16.805 2.217 -12.902 1.00 0.00 N ATOM 305 CA LYS A 16 17.583 2.716 -11.781 1.00 0.00 C ATOM 306 C LYS A 16 18.716 1.735 -11.475 1.00 0.00 C ATOM 307 O LYS A 16 19.867 2.140 -11.319 1.00 0.00 O ATOM 308 CB LYS A 16 16.674 2.999 -10.583 1.00 0.00 C ATOM 309 CG LYS A 16 17.200 4.179 -9.763 1.00 0.00 C ATOM 310 CD LYS A 16 18.728 4.164 -9.698 1.00 0.00 C ATOM 311 CE LYS A 16 19.239 5.074 -8.579 1.00 0.00 C ATOM 312 NZ LYS A 16 20.678 5.366 -8.765 1.00 0.00 N ATOM 0 H LYS A 16 15.846 1.957 -12.673 1.00 0.00 H new ATOM 0 HA LYS A 16 18.047 3.670 -12.033 1.00 0.00 H new ATOM 0 HB2 LYS A 16 15.664 3.215 -10.931 1.00 0.00 H new ATOM 0 HB3 LYS A 16 16.611 2.112 -9.952 1.00 0.00 H new ATOM 0 HG2 LYS A 16 16.861 5.115 -10.207 1.00 0.00 H new ATOM 0 HG3 LYS A 16 16.789 4.137 -8.754 1.00 0.00 H new ATOM 0 HD2 LYS A 16 19.078 3.145 -9.532 1.00 0.00 H new ATOM 0 HD3 LYS A 16 19.139 4.490 -10.653 1.00 0.00 H new ATOM 0 HE2 LYS A 16 18.671 6.004 -8.571 1.00 0.00 H new ATOM 0 HE3 LYS A 16 19.081 4.596 -7.612 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 21.009 5.985 -7.997 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 21.217 4.477 -8.750 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 20.820 5.842 -9.679 1.00 0.00 H new ATOM 326 N TYR A 17 18.351 0.464 -11.399 1.00 0.00 N ATOM 327 CA TYR A 17 19.323 -0.578 -11.114 1.00 0.00 C ATOM 328 C TYR A 17 19.761 -1.285 -12.398 1.00 0.00 C ATOM 329 O TYR A 17 20.891 -1.110 -12.853 1.00 0.00 O ATOM 330 CB TYR A 17 18.609 -1.585 -10.210 1.00 0.00 C ATOM 331 CG TYR A 17 19.293 -1.803 -8.859 1.00 0.00 C ATOM 332 CD1 TYR A 17 19.202 -0.838 -7.876 1.00 0.00 C ATOM 333 CD2 TYR A 17 20.001 -2.964 -8.622 1.00 0.00 C ATOM 334 CE1 TYR A 17 19.845 -1.042 -6.605 1.00 0.00 C ATOM 335 CE2 TYR A 17 20.645 -3.168 -7.351 1.00 0.00 C ATOM 336 CZ TYR A 17 20.535 -2.197 -6.404 1.00 0.00 C ATOM 337 OH TYR A 17 21.143 -2.390 -5.203 1.00 0.00 O ATOM 0 H TYR A 17 17.396 0.132 -11.530 1.00 0.00 H new ATOM 0 HA TYR A 17 20.213 -0.155 -10.648 1.00 0.00 H new ATOM 0 HB2 TYR A 17 17.588 -1.243 -10.038 1.00 0.00 H new ATOM 0 HB3 TYR A 17 18.542 -2.541 -10.730 1.00 0.00 H new ATOM 0 HD1 TYR A 17 18.648 0.070 -8.061 1.00 0.00 H new ATOM 0 HD2 TYR A 17 20.072 -3.720 -9.390 1.00 0.00 H new ATOM 0 HE1 TYR A 17 19.781 -0.295 -5.828 1.00 0.00 H new ATOM 0 HE2 TYR A 17 21.203 -4.071 -7.153 1.00 0.00 H new ATOM 0 HH TYR A 17 21.597 -3.258 -5.202 1.00 0.00 H new ATOM 347 N GLY A 18 18.844 -2.068 -12.947 1.00 0.00 N ATOM 348 CA GLY A 18 19.122 -2.802 -14.171 1.00 0.00 C ATOM 349 C GLY A 18 20.101 -2.034 -15.060 1.00 0.00 C ATOM 350 O GLY A 18 20.662 -2.594 -16.000 1.00 0.00 O ATOM 0 H GLY A 18 17.908 -2.210 -12.567 1.00 0.00 H new ATOM 0 HA2 GLY A 18 19.537 -3.780 -13.927 1.00 0.00 H new ATOM 0 HA3 GLY A 18 18.193 -2.977 -14.713 1.00 0.00 H new