USER MOD reduce.3.24.130724 H: found=0, std=0, add=137, rem=0, adj=4 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+ 172:sc= 0 (180deg=-0.0331) USER MOD Single : A 12 HIS :FLIP no HD1:sc= -0.571 F(o=-2.5,f=-0.57) USER MOD Single : A 15 LYS NZ :NH3+ -152:sc= -0.123 (180deg=-0.875) 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 6.366 2.007 -4.818 1.00 0.00 N ATOM 105 CA ILE A 6 6.786 1.271 -5.998 1.00 0.00 C ATOM 106 C ILE A 6 7.713 2.151 -6.839 1.00 0.00 C ATOM 107 O ILE A 6 8.817 1.736 -7.192 1.00 0.00 O ATOM 108 CB ILE A 6 5.569 0.750 -6.766 1.00 0.00 C ATOM 109 CG1 ILE A 6 4.657 -0.073 -5.854 1.00 0.00 C ATOM 110 CG2 ILE A 6 5.999 -0.034 -8.007 1.00 0.00 C ATOM 111 CD1 ILE A 6 3.721 -0.963 -6.674 1.00 0.00 C ATOM 0 HA ILE A 6 7.356 0.387 -5.713 1.00 0.00 H new ATOM 0 HB ILE A 6 4.990 1.606 -7.112 1.00 0.00 H new ATOM 0 HG12 ILE A 6 5.262 -0.690 -5.190 1.00 0.00 H new ATOM 0 HG13 ILE A 6 4.070 0.594 -5.223 1.00 0.00 H new ATOM 0 HG21 ILE A 6 5.115 -0.393 -8.535 1.00 0.00 H new ATOM 0 HG22 ILE A 6 6.576 0.615 -8.666 1.00 0.00 H new ATOM 0 HG23 ILE A 6 6.612 -0.883 -7.706 1.00 0.00 H new ATOM 0 HD11 ILE A 6 3.084 -1.537 -6.002 1.00 0.00 H new ATOM 0 HD12 ILE A 6 3.101 -0.341 -7.319 1.00 0.00 H new ATOM 0 HD13 ILE A 6 4.311 -1.645 -7.286 1.00 0.00 H new ATOM 123 N ILE A 7 7.231 3.348 -7.137 1.00 0.00 N ATOM 124 CA ILE A 7 8.003 4.290 -7.930 1.00 0.00 C ATOM 125 C ILE A 7 9.454 4.291 -7.443 1.00 0.00 C ATOM 126 O ILE A 7 10.381 4.404 -8.243 1.00 0.00 O ATOM 127 CB ILE A 7 7.347 5.672 -7.911 1.00 0.00 C ATOM 128 CG1 ILE A 7 7.349 6.299 -9.306 1.00 0.00 C ATOM 129 CG2 ILE A 7 8.010 6.579 -6.873 1.00 0.00 C ATOM 130 CD1 ILE A 7 8.708 6.122 -9.985 1.00 0.00 C ATOM 0 H ILE A 7 6.315 3.688 -6.844 1.00 0.00 H new ATOM 0 HA ILE A 7 8.017 3.985 -8.976 1.00 0.00 H new ATOM 0 HB ILE A 7 6.305 5.552 -7.614 1.00 0.00 H new ATOM 0 HG12 ILE A 7 6.571 5.840 -9.916 1.00 0.00 H new ATOM 0 HG13 ILE A 7 7.111 7.360 -9.232 1.00 0.00 H new ATOM 0 HG21 ILE A 7 7.525 7.555 -6.880 1.00 0.00 H new ATOM 0 HG22 ILE A 7 7.912 6.132 -5.884 1.00 0.00 H new ATOM 0 HG23 ILE A 7 9.066 6.697 -7.115 1.00 0.00 H new ATOM 0 HD11 ILE A 7 8.682 6.577 -10.975 1.00 0.00 H new ATOM 0 HD12 ILE A 7 9.480 6.603 -9.385 1.00 0.00 H new ATOM 0 HD13 ILE A 7 8.932 5.059 -10.080 1.00 0.00 H new ATOM 142 N ARG A 8 9.604 4.165 -6.132 1.00 0.00 N ATOM 143 CA ARG A 8 10.926 4.151 -5.529 1.00 0.00 C ATOM 144 C ARG A 8 11.416 2.712 -5.359 1.00 0.00 C ATOM 145 O ARG A 8 12.600 2.480 -5.118 1.00 0.00 O ATOM 146 CB ARG A 8 10.917 4.844 -4.165 1.00 0.00 C ATOM 147 CG ARG A 8 9.641 5.668 -3.978 1.00 0.00 C ATOM 148 CD ARG A 8 9.723 6.525 -2.712 1.00 0.00 C ATOM 149 NE ARG A 8 9.859 5.657 -1.521 1.00 0.00 N ATOM 150 CZ ARG A 8 10.313 6.078 -0.333 1.00 0.00 C ATOM 151 NH1 ARG A 8 10.677 7.357 -0.170 1.00 0.00 N ATOM 152 NH2 ARG A 8 10.403 5.220 0.692 1.00 0.00 N ATOM 0 H ARG A 8 8.832 4.072 -5.471 1.00 0.00 H new ATOM 0 HA ARG A 8 11.599 4.692 -6.194 1.00 0.00 H new ATOM 0 HB2 ARG A 8 10.992 4.098 -3.374 1.00 0.00 H new ATOM 0 HB3 ARG A 8 11.789 5.492 -4.076 1.00 0.00 H new ATOM 0 HG2 ARG A 8 9.487 6.309 -4.846 1.00 0.00 H new ATOM 0 HG3 ARG A 8 8.780 5.003 -3.916 1.00 0.00 H new ATOM 0 HD2 ARG A 8 10.574 7.203 -2.777 1.00 0.00 H new ATOM 0 HD3 ARG A 8 8.829 7.142 -2.622 1.00 0.00 H new ATOM 0 HE ARG A 8 9.590 4.677 -1.610 1.00 0.00 H new ATOM 0 HH11 ARG A 8 10.608 8.010 -0.950 1.00 0.00 H new ATOM 0 HH12 ARG A 8 11.023 7.678 0.735 1.00 0.00 H new ATOM 0 HH21 ARG A 8 10.126 4.246 0.568 1.00 0.00 H new ATOM 0 HH22 ARG A 8 10.749 5.541 1.597 1.00 0.00 H new ATOM 166 N LYS A 9 10.481 1.782 -5.491 1.00 0.00 N ATOM 167 CA LYS A 9 10.803 0.372 -5.355 1.00 0.00 C ATOM 168 C LYS A 9 11.676 -0.064 -6.534 1.00 0.00 C ATOM 169 O LYS A 9 12.475 -0.990 -6.410 1.00 0.00 O ATOM 170 CB LYS A 9 9.526 -0.456 -5.196 1.00 0.00 C ATOM 171 CG LYS A 9 9.848 -1.874 -4.719 1.00 0.00 C ATOM 172 CD LYS A 9 9.090 -2.204 -3.431 1.00 0.00 C ATOM 173 CE LYS A 9 7.627 -2.540 -3.727 1.00 0.00 C ATOM 174 NZ LYS A 9 7.509 -3.917 -4.257 1.00 0.00 N ATOM 0 H LYS A 9 9.500 1.978 -5.691 1.00 0.00 H new ATOM 0 HA LYS A 9 11.383 0.199 -4.448 1.00 0.00 H new ATOM 0 HB2 LYS A 9 8.860 0.029 -4.482 1.00 0.00 H new ATOM 0 HB3 LYS A 9 8.996 -0.500 -6.147 1.00 0.00 H new ATOM 0 HG2 LYS A 9 9.583 -2.592 -5.495 1.00 0.00 H new ATOM 0 HG3 LYS A 9 10.920 -1.970 -4.549 1.00 0.00 H new ATOM 0 HD2 LYS A 9 9.566 -3.047 -2.930 1.00 0.00 H new ATOM 0 HD3 LYS A 9 9.141 -1.357 -2.747 1.00 0.00 H new ATOM 0 HE2 LYS A 9 7.034 -2.442 -2.818 1.00 0.00 H new ATOM 0 HE3 LYS A 9 7.223 -1.830 -4.449 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 6.505 -4.178 -4.325 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 7.944 -3.964 -5.201 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 7.996 -4.578 -3.618 1.00 0.00 H new ATOM 188 N ILE A 10 11.493 0.626 -7.650 1.00 0.00 N ATOM 189 CA ILE A 10 12.254 0.322 -8.850 1.00 0.00 C ATOM 190 C ILE A 10 13.745 0.512 -8.565 1.00 0.00 C ATOM 191 O ILE A 10 14.529 -0.428 -8.691 1.00 0.00 O ATOM 192 CB ILE A 10 11.743 1.149 -10.032 1.00 0.00 C ATOM 193 CG1 ILE A 10 11.503 2.603 -9.621 1.00 0.00 C ATOM 194 CG2 ILE A 10 10.495 0.513 -10.647 1.00 0.00 C ATOM 195 CD1 ILE A 10 12.418 3.551 -10.400 1.00 0.00 C ATOM 0 H ILE A 10 10.829 1.394 -7.749 1.00 0.00 H new ATOM 0 HA ILE A 10 12.114 -0.720 -9.136 1.00 0.00 H new ATOM 0 HB ILE A 10 12.514 1.156 -10.803 1.00 0.00 H new ATOM 0 HG12 ILE A 10 10.461 2.868 -9.800 1.00 0.00 H new ATOM 0 HG13 ILE A 10 11.681 2.717 -8.552 1.00 0.00 H new ATOM 0 HG21 ILE A 10 10.152 1.120 -11.485 1.00 0.00 H new ATOM 0 HG22 ILE A 10 10.734 -0.490 -11.000 1.00 0.00 H new ATOM 0 HG23 ILE A 10 9.708 0.455 -9.895 1.00 0.00 H new ATOM 0 HD11 ILE A 10 12.227 4.578 -10.089 1.00 0.00 H new ATOM 0 HD12 ILE A 10 13.459 3.298 -10.199 1.00 0.00 H new ATOM 0 HD13 ILE A 10 12.220 3.452 -11.467 1.00 0.00 H new ATOM 207 N ILE A 11 14.092 1.733 -8.187 1.00 0.00 N ATOM 208 CA ILE A 11 15.475 2.058 -7.883 1.00 0.00 C ATOM 209 C ILE A 11 15.955 1.188 -6.720 1.00 0.00 C ATOM 210 O ILE A 11 17.150 1.135 -6.433 1.00 0.00 O ATOM 211 CB ILE A 11 15.630 3.560 -7.633 1.00 0.00 C ATOM 212 CG1 ILE A 11 17.105 3.965 -7.628 1.00 0.00 C ATOM 213 CG2 ILE A 11 14.916 3.978 -6.346 1.00 0.00 C ATOM 214 CD1 ILE A 11 17.446 4.810 -8.857 1.00 0.00 C ATOM 0 H ILE A 11 13.439 2.510 -8.084 1.00 0.00 H new ATOM 0 HA ILE A 11 16.116 1.833 -8.736 1.00 0.00 H new ATOM 0 HB ILE A 11 15.152 4.094 -8.454 1.00 0.00 H new ATOM 0 HG12 ILE A 11 17.328 4.528 -6.722 1.00 0.00 H new ATOM 0 HG13 ILE A 11 17.731 3.073 -7.611 1.00 0.00 H new ATOM 0 HG21 ILE A 11 15.042 5.050 -6.192 1.00 0.00 H new ATOM 0 HG22 ILE A 11 13.854 3.745 -6.427 1.00 0.00 H new ATOM 0 HG23 ILE A 11 15.343 3.437 -5.501 1.00 0.00 H new ATOM 0 HD11 ILE A 11 18.501 5.084 -8.829 1.00 0.00 H new ATOM 0 HD12 ILE A 11 17.245 4.235 -9.761 1.00 0.00 H new ATOM 0 HD13 ILE A 11 16.836 5.713 -8.858 1.00 0.00 H new ATOM 226 N HIS A 12 15.000 0.528 -6.083 1.00 0.00 N ATOM 227 CA HIS A 12 15.310 -0.337 -4.957 1.00 0.00 C ATOM 228 C HIS A 12 15.486 -1.775 -5.449 1.00 0.00 C ATOM 229 O HIS A 12 16.554 -2.364 -5.285 1.00 0.00 O ATOM 230 CB HIS A 12 14.246 -0.210 -3.865 1.00 0.00 C ATOM 231 CG HIS A 12 14.526 -1.042 -2.636 1.00 0.00 C ATOM 232 ND1 HIS A 12 14.812 -2.369 -2.505 1.00 0.00 N flip ATOM 233 CD2 HIS A 12 14.527 -0.513 -1.357 1.00 0.00 C flip ATOM 234 CE1 HIS A 12 14.980 -2.636 -1.216 1.00 0.00 C flip ATOM 235 NE2 HIS A 12 14.804 -1.487 -0.502 1.00 0.00 N flip ATOM 0 H HIS A 12 14.010 0.575 -6.325 1.00 0.00 H new ATOM 0 HA HIS A 12 16.251 -0.027 -4.503 1.00 0.00 H new ATOM 0 HB2 HIS A 12 14.164 0.837 -3.572 1.00 0.00 H new ATOM 0 HB3 HIS A 12 13.280 -0.502 -4.277 1.00 0.00 H new ATOM 0 HD2 HIS A 12 14.335 0.518 -1.100 1.00 0.00 H new ATOM 0 HE1 HIS A 12 15.217 -3.604 -0.800 1.00 0.00 H new ATOM 0 HE2 HIS A 12 14.873 -1.394 0.511 1.00 0.00 H new ATOM 244 N ILE A 13 14.423 -2.298 -6.042 1.00 0.00 N ATOM 245 CA ILE A 13 14.447 -3.656 -6.558 1.00 0.00 C ATOM 246 C ILE A 13 15.624 -3.810 -7.524 1.00 0.00 C ATOM 247 O ILE A 13 16.344 -4.806 -7.477 1.00 0.00 O ATOM 248 CB ILE A 13 13.095 -4.019 -7.175 1.00 0.00 C ATOM 249 CG1 ILE A 13 11.994 -4.037 -6.111 1.00 0.00 C ATOM 250 CG2 ILE A 13 13.177 -5.343 -7.937 1.00 0.00 C ATOM 251 CD1 ILE A 13 12.582 -4.272 -4.718 1.00 0.00 C ATOM 0 H ILE A 13 13.540 -1.806 -6.177 1.00 0.00 H new ATOM 0 HA ILE A 13 14.604 -4.368 -5.748 1.00 0.00 H new ATOM 0 HB ILE A 13 12.832 -3.247 -7.899 1.00 0.00 H new ATOM 0 HG12 ILE A 13 11.453 -3.091 -6.126 1.00 0.00 H new ATOM 0 HG13 ILE A 13 11.273 -4.821 -6.342 1.00 0.00 H new ATOM 0 HG21 ILE A 13 12.202 -5.577 -8.365 1.00 0.00 H new ATOM 0 HG22 ILE A 13 13.914 -5.258 -8.736 1.00 0.00 H new ATOM 0 HG23 ILE A 13 13.473 -6.139 -7.253 1.00 0.00 H new ATOM 0 HD11 ILE A 13 11.779 -4.280 -3.981 1.00 0.00 H new ATOM 0 HD12 ILE A 13 13.102 -5.230 -4.699 1.00 0.00 H new ATOM 0 HD13 ILE A 13 13.285 -3.473 -4.480 1.00 0.00 H new ATOM 263 N ILE A 14 15.783 -2.808 -8.376 1.00 0.00 N ATOM 264 CA ILE A 14 16.860 -2.819 -9.351 1.00 0.00 C ATOM 265 C ILE A 14 18.204 -2.844 -8.620 1.00 0.00 C ATOM 266 O ILE A 14 19.111 -3.581 -9.005 1.00 0.00 O ATOM 267 CB ILE A 14 16.713 -1.648 -10.325 1.00 0.00 C ATOM 268 CG1 ILE A 14 15.387 -1.730 -11.084 1.00 0.00 C ATOM 269 CG2 ILE A 14 17.912 -1.569 -11.273 1.00 0.00 C ATOM 270 CD1 ILE A 14 15.039 -0.386 -11.727 1.00 0.00 C ATOM 0 H ILE A 14 15.184 -1.983 -8.411 1.00 0.00 H new ATOM 0 HA ILE A 14 16.811 -3.721 -9.962 1.00 0.00 H new ATOM 0 HB ILE A 14 16.698 -0.723 -9.748 1.00 0.00 H new ATOM 0 HG12 ILE A 14 15.451 -2.499 -11.853 1.00 0.00 H new ATOM 0 HG13 ILE A 14 14.591 -2.028 -10.401 1.00 0.00 H new ATOM 0 HG21 ILE A 14 17.782 -0.728 -11.955 1.00 0.00 H new ATOM 0 HG22 ILE A 14 18.825 -1.429 -10.694 1.00 0.00 H new ATOM 0 HG23 ILE A 14 17.984 -2.493 -11.846 1.00 0.00 H new ATOM 0 HD11 ILE A 14 14.092 -0.472 -12.260 1.00 0.00 H new ATOM 0 HD12 ILE A 14 14.952 0.376 -10.953 1.00 0.00 H new ATOM 0 HD13 ILE A 14 15.825 -0.103 -12.427 1.00 0.00 H new ATOM 282 N LYS A 15 18.290 -2.031 -7.577 1.00 0.00 N ATOM 283 CA LYS A 15 19.508 -1.951 -6.788 1.00 0.00 C ATOM 284 C LYS A 15 19.612 -3.187 -5.892 1.00 0.00 C ATOM 285 O LYS A 15 20.636 -3.867 -5.883 1.00 0.00 O ATOM 286 CB LYS A 15 19.563 -0.629 -6.021 1.00 0.00 C ATOM 287 CG LYS A 15 20.631 0.299 -6.604 1.00 0.00 C ATOM 288 CD LYS A 15 21.646 0.708 -5.534 1.00 0.00 C ATOM 289 CE LYS A 15 22.546 -0.469 -5.154 1.00 0.00 C ATOM 290 NZ LYS A 15 22.141 -1.031 -3.846 1.00 0.00 N ATOM 0 H LYS A 15 17.536 -1.422 -7.260 1.00 0.00 H new ATOM 0 HA LYS A 15 20.384 -1.953 -7.437 1.00 0.00 H new ATOM 0 HB2 LYS A 15 18.590 -0.140 -6.062 1.00 0.00 H new ATOM 0 HB3 LYS A 15 19.779 -0.823 -4.970 1.00 0.00 H new ATOM 0 HG2 LYS A 15 21.144 -0.202 -7.425 1.00 0.00 H new ATOM 0 HG3 LYS A 15 20.157 1.188 -7.020 1.00 0.00 H new ATOM 0 HD2 LYS A 15 22.256 1.533 -5.903 1.00 0.00 H new ATOM 0 HD3 LYS A 15 21.122 1.070 -4.650 1.00 0.00 H new ATOM 0 HE2 LYS A 15 22.488 -1.241 -5.921 1.00 0.00 H new ATOM 0 HE3 LYS A 15 23.584 -0.141 -5.109 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 22.966 -1.462 -3.383 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 21.763 -0.272 -3.244 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 21.408 -1.755 -3.991 1.00 0.00 H new ATOM 304 N LYS A 16 18.537 -3.440 -5.160 1.00 0.00 N ATOM 305 CA LYS A 16 18.494 -4.582 -4.263 1.00 0.00 C ATOM 306 C LYS A 16 18.540 -5.872 -5.084 1.00 0.00 C ATOM 307 O LYS A 16 19.316 -6.777 -4.781 1.00 0.00 O ATOM 308 CB LYS A 16 17.283 -4.488 -3.333 1.00 0.00 C ATOM 309 CG LYS A 16 17.590 -5.107 -1.968 1.00 0.00 C ATOM 310 CD LYS A 16 18.466 -6.352 -2.115 1.00 0.00 C ATOM 311 CE LYS A 16 18.449 -7.190 -0.835 1.00 0.00 C ATOM 312 NZ LYS A 16 17.633 -8.410 -1.025 1.00 0.00 N ATOM 0 H LYS A 16 17.689 -2.873 -5.170 1.00 0.00 H new ATOM 0 HA LYS A 16 19.368 -4.587 -3.611 1.00 0.00 H new ATOM 0 HB2 LYS A 16 16.997 -3.444 -3.207 1.00 0.00 H new ATOM 0 HB3 LYS A 16 16.433 -4.999 -3.785 1.00 0.00 H new ATOM 0 HG2 LYS A 16 18.095 -4.375 -1.338 1.00 0.00 H new ATOM 0 HG3 LYS A 16 16.659 -5.370 -1.466 1.00 0.00 H new ATOM 0 HD2 LYS A 16 18.112 -6.953 -2.952 1.00 0.00 H new ATOM 0 HD3 LYS A 16 19.489 -6.056 -2.346 1.00 0.00 H new ATOM 0 HE2 LYS A 16 19.467 -7.466 -0.560 1.00 0.00 H new ATOM 0 HE3 LYS A 16 18.045 -6.600 -0.012 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 17.632 -8.967 -0.147 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 16.658 -8.141 -1.266 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 18.035 -8.980 -1.796 1.00 0.00 H new ATOM 326 N TYR A 17 17.699 -5.916 -6.107 1.00 0.00 N ATOM 327 CA TYR A 17 17.635 -7.080 -6.973 1.00 0.00 C ATOM 328 C TYR A 17 18.429 -6.850 -8.261 1.00 0.00 C ATOM 329 O TYR A 17 19.491 -7.441 -8.453 1.00 0.00 O ATOM 330 CB TYR A 17 16.157 -7.262 -7.325 1.00 0.00 C ATOM 331 CG TYR A 17 15.585 -8.623 -6.925 1.00 0.00 C ATOM 332 CD1 TYR A 17 15.935 -9.754 -7.634 1.00 0.00 C ATOM 333 CD2 TYR A 17 14.719 -8.720 -5.855 1.00 0.00 C ATOM 334 CE1 TYR A 17 15.397 -11.036 -7.257 1.00 0.00 C ATOM 335 CE2 TYR A 17 14.180 -10.001 -5.479 1.00 0.00 C ATOM 336 CZ TYR A 17 14.546 -11.096 -6.198 1.00 0.00 C ATOM 337 OH TYR A 17 14.037 -12.306 -5.842 1.00 0.00 O ATOM 0 H TYR A 17 17.056 -5.164 -6.355 1.00 0.00 H new ATOM 0 HA TYR A 17 18.057 -7.953 -6.475 1.00 0.00 H new ATOM 0 HB2 TYR A 17 15.578 -6.478 -6.836 1.00 0.00 H new ATOM 0 HB3 TYR A 17 16.031 -7.128 -8.399 1.00 0.00 H new ATOM 0 HD1 TYR A 17 16.612 -9.678 -8.472 1.00 0.00 H new ATOM 0 HD2 TYR A 17 14.446 -7.835 -5.300 1.00 0.00 H new ATOM 0 HE1 TYR A 17 15.663 -11.929 -7.803 1.00 0.00 H new ATOM 0 HE2 TYR A 17 13.500 -10.090 -4.645 1.00 0.00 H new ATOM 0 HH TYR A 17 13.445 -12.197 -5.068 1.00 0.00 H new ATOM 347 N GLY A 18 17.884 -5.991 -9.109 1.00 0.00 N ATOM 348 CA GLY A 18 18.528 -5.675 -10.372 1.00 0.00 C ATOM 349 C GLY A 18 20.051 -5.763 -10.248 1.00 0.00 C ATOM 350 O GLY A 18 20.704 -6.441 -11.040 1.00 0.00 O ATOM 0 H GLY A 18 17.003 -5.504 -8.946 1.00 0.00 H new ATOM 0 HA2 GLY A 18 18.182 -6.363 -11.143 1.00 0.00 H new ATOM 0 HA3 GLY A 18 18.243 -4.672 -10.689 1.00 0.00 H new