USER MOD reduce.3.24.130724 H: found=0, std=0, add=126, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 127 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 5 LYS NZ :NH3+ -155:sc= -0.534 (180deg=-1.16) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 HIS : no HD1:sc= -0.0246 X(o=-0.025,f=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot -0:sc= 0.902 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 15 N ARG A 4 11.590 -1.632 -2.065 1.00 0.00 N ATOM 16 CA ARG A 4 10.394 -2.458 -1.958 1.00 0.00 C ATOM 17 C ARG A 4 9.152 -1.597 -1.749 1.00 0.00 C ATOM 18 O ARG A 4 9.252 -0.422 -1.397 1.00 0.00 O ATOM 19 CB ARG A 4 10.538 -3.457 -0.816 1.00 0.00 C ATOM 20 CG ARG A 4 10.767 -2.801 0.530 1.00 0.00 C ATOM 21 CD ARG A 4 11.889 -3.480 1.294 1.00 0.00 C ATOM 22 NE ARG A 4 11.565 -3.636 2.713 1.00 0.00 N ATOM 23 CZ ARG A 4 12.076 -4.590 3.491 1.00 0.00 C ATOM 24 NH1 ARG A 4 12.944 -5.466 3.001 1.00 0.00 N ATOM 25 NH2 ARG A 4 11.717 -4.665 4.764 1.00 0.00 N ATOM 0 HA ARG A 4 10.278 -3.005 -2.893 1.00 0.00 H new ATOM 0 HB2 ARG A 4 9.639 -4.071 -0.765 1.00 0.00 H new ATOM 0 HB3 ARG A 4 11.370 -4.127 -1.032 1.00 0.00 H new ATOM 0 HG2 ARG A 4 11.008 -1.748 0.387 1.00 0.00 H new ATOM 0 HG3 ARG A 4 9.849 -2.841 1.117 1.00 0.00 H new ATOM 0 HD2 ARG A 4 12.086 -4.459 0.857 1.00 0.00 H new ATOM 0 HD3 ARG A 4 12.803 -2.896 1.192 1.00 0.00 H new ATOM 0 HE ARG A 4 10.910 -2.976 3.131 1.00 0.00 H new ATOM 0 HH11 ARG A 4 13.225 -5.412 2.022 1.00 0.00 H new ATOM 0 HH12 ARG A 4 13.330 -6.193 3.603 1.00 0.00 H new ATOM 0 HH21 ARG A 4 11.051 -3.994 5.146 1.00 0.00 H new ATOM 0 HH22 ARG A 4 12.106 -5.394 5.362 1.00 0.00 H new ATOM 39 N LYS A 5 7.983 -2.191 -1.966 1.00 0.00 N ATOM 40 CA LYS A 5 6.722 -1.478 -1.803 1.00 0.00 C ATOM 41 C LYS A 5 5.878 -2.103 -0.697 1.00 0.00 C ATOM 42 O LYS A 5 6.095 -3.253 -0.313 1.00 0.00 O ATOM 43 CB LYS A 5 5.937 -1.479 -3.118 1.00 0.00 C ATOM 44 CG LYS A 5 4.940 -0.338 -3.233 1.00 0.00 C ATOM 45 CD LYS A 5 4.219 -0.364 -4.570 1.00 0.00 C ATOM 46 CE LYS A 5 3.239 -1.523 -4.651 1.00 0.00 C ATOM 47 NZ LYS A 5 1.996 -1.147 -5.380 1.00 0.00 N ATOM 0 H LYS A 5 7.883 -3.164 -2.255 1.00 0.00 H new ATOM 0 HA LYS A 5 6.952 -0.450 -1.523 1.00 0.00 H new ATOM 0 HB2 LYS A 5 6.639 -1.422 -3.950 1.00 0.00 H new ATOM 0 HB3 LYS A 5 5.405 -2.426 -3.213 1.00 0.00 H new ATOM 0 HG2 LYS A 5 4.212 -0.406 -2.424 1.00 0.00 H new ATOM 0 HG3 LYS A 5 5.459 0.614 -3.116 1.00 0.00 H new ATOM 0 HD2 LYS A 5 3.686 0.576 -4.716 1.00 0.00 H new ATOM 0 HD3 LYS A 5 4.948 -0.445 -5.376 1.00 0.00 H new ATOM 0 HE2 LYS A 5 3.714 -2.366 -5.153 1.00 0.00 H new ATOM 0 HE3 LYS A 5 2.984 -1.854 -3.644 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 1.213 -1.758 -5.070 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 1.761 -0.154 -5.177 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 2.144 -1.266 -6.403 1.00 0.00 H new ATOM 61 N SER A 6 4.919 -1.338 -0.187 1.00 0.00 N ATOM 62 CA SER A 6 4.041 -1.815 0.874 1.00 0.00 C ATOM 63 C SER A 6 2.583 -1.496 0.560 1.00 0.00 C ATOM 64 O SER A 6 2.214 -0.331 0.397 1.00 0.00 O ATOM 65 CB SER A 6 4.437 -1.185 2.211 1.00 0.00 C ATOM 66 OG SER A 6 4.118 -2.042 3.293 1.00 0.00 O ATOM 0 H SER A 6 4.730 -0.383 -0.492 1.00 0.00 H new ATOM 0 HA SER A 6 4.149 -2.897 0.943 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.506 -0.973 2.214 1.00 0.00 H new ATOM 0 HB3 SER A 6 3.923 -0.232 2.334 1.00 0.00 H new ATOM 0 HG SER A 6 4.382 -1.617 4.136 1.00 0.00 H new ATOM 72 N ILE A 7 1.759 -2.536 0.475 1.00 0.00 N ATOM 73 CA ILE A 7 0.341 -2.369 0.181 1.00 0.00 C ATOM 74 C ILE A 7 -0.525 -3.103 1.198 1.00 0.00 C ATOM 75 O ILE A 7 -0.422 -4.320 1.357 1.00 0.00 O ATOM 76 CB ILE A 7 -0.004 -2.873 -1.235 1.00 0.00 C ATOM 77 CG1 ILE A 7 0.933 -2.239 -2.265 1.00 0.00 C ATOM 78 CG2 ILE A 7 -1.456 -2.564 -1.573 1.00 0.00 C ATOM 79 CD1 ILE A 7 0.815 -0.732 -2.346 1.00 0.00 C ATOM 0 H ILE A 7 2.050 -3.505 0.606 1.00 0.00 H new ATOM 0 HA ILE A 7 0.132 -1.301 0.238 1.00 0.00 H new ATOM 0 HB ILE A 7 0.131 -3.954 -1.261 1.00 0.00 H new ATOM 0 HG12 ILE A 7 1.962 -2.502 -2.018 1.00 0.00 H new ATOM 0 HG13 ILE A 7 0.722 -2.665 -3.246 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -1.681 -2.927 -2.576 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -2.110 -3.057 -0.853 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -1.618 -1.487 -1.532 1.00 0.00 H new ATOM 0 HD11 ILE A 7 1.509 -0.353 -3.096 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -0.204 -0.461 -2.623 1.00 0.00 H new ATOM 0 HD13 ILE A 7 1.055 -0.296 -1.376 1.00 0.00 H new ATOM 91 N HIS A 8 -1.380 -2.353 1.886 1.00 0.00 N ATOM 92 CA HIS A 8 -2.267 -2.927 2.889 1.00 0.00 C ATOM 93 C HIS A 8 -3.568 -2.135 2.984 1.00 0.00 C ATOM 94 O HIS A 8 -3.703 -1.244 3.822 1.00 0.00 O ATOM 95 CB HIS A 8 -1.575 -2.959 4.254 1.00 0.00 C ATOM 96 CG HIS A 8 -2.074 -4.044 5.156 1.00 0.00 C ATOM 97 ND1 HIS A 8 -1.363 -4.508 6.242 1.00 0.00 N ATOM 98 CD2 HIS A 8 -3.225 -4.759 5.129 1.00 0.00 C ATOM 99 CE1 HIS A 8 -2.053 -5.461 6.845 1.00 0.00 C ATOM 100 NE2 HIS A 8 -3.186 -5.632 6.188 1.00 0.00 N ATOM 0 H HIS A 8 -1.477 -1.345 1.766 1.00 0.00 H new ATOM 0 HA HIS A 8 -2.505 -3.946 2.586 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -0.503 -3.087 4.105 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -1.716 -1.996 4.746 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -4.024 -4.660 4.409 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -1.743 -6.006 7.724 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -3.914 -6.304 6.429 1.00 0.00 H new ATOM 109 N ILE A 9 -4.521 -2.465 2.119 1.00 0.00 N ATOM 110 CA ILE A 9 -5.810 -1.785 2.104 1.00 0.00 C ATOM 111 C ILE A 9 -6.962 -2.784 2.137 1.00 0.00 C ATOM 112 O ILE A 9 -6.745 -3.995 2.169 1.00 0.00 O ATOM 113 CB ILE A 9 -5.957 -0.890 0.859 1.00 0.00 C ATOM 114 CG1 ILE A 9 -5.626 -1.681 -0.407 1.00 0.00 C ATOM 115 CG2 ILE A 9 -5.062 0.335 0.975 1.00 0.00 C ATOM 116 CD1 ILE A 9 -6.351 -1.183 -1.639 1.00 0.00 C ATOM 0 H ILE A 9 -4.424 -3.200 1.419 1.00 0.00 H new ATOM 0 HA ILE A 9 -5.849 -1.163 2.998 1.00 0.00 H new ATOM 0 HB ILE A 9 -6.992 -0.553 0.794 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -4.552 -1.634 -0.584 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -5.877 -2.729 -0.247 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -5.178 0.956 0.087 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -5.343 0.909 1.858 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.022 0.019 1.063 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -6.068 -1.791 -2.498 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -7.427 -1.256 -1.482 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -6.081 -0.144 -1.825 1.00 0.00 H new ATOM 128 N GLY A 10 -8.186 -2.267 2.125 1.00 0.00 N ATOM 129 CA GLY A 10 -9.354 -3.126 2.153 1.00 0.00 C ATOM 130 C GLY A 10 -10.476 -2.608 1.272 1.00 0.00 C ATOM 131 O GLY A 10 -10.312 -1.598 0.589 1.00 0.00 O ATOM 0 H GLY A 10 -8.390 -1.268 2.096 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -9.073 -4.127 1.827 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -9.712 -3.214 3.179 1.00 0.00 H new ATOM 135 N PRO A 11 -11.639 -3.282 1.270 1.00 0.00 N ATOM 136 CA PRO A 11 -12.788 -2.869 0.459 1.00 0.00 C ATOM 137 C PRO A 11 -13.431 -1.587 0.976 1.00 0.00 C ATOM 138 O PRO A 11 -14.181 -1.606 1.951 1.00 0.00 O ATOM 139 CB PRO A 11 -13.758 -4.045 0.590 1.00 0.00 C ATOM 140 CG PRO A 11 -13.407 -4.680 1.892 1.00 0.00 C ATOM 141 CD PRO A 11 -11.924 -4.497 2.057 1.00 0.00 C ATOM 0 HA PRO A 11 -12.502 -2.649 -0.570 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -14.794 -3.707 0.581 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -13.644 -4.747 -0.236 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -13.951 -4.213 2.713 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -13.672 -5.737 1.894 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -11.649 -4.371 3.104 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -11.369 -5.357 1.683 1.00 0.00 H new ATOM 149 N GLY A 12 -13.133 -0.473 0.315 1.00 0.00 N ATOM 150 CA GLY A 12 -13.688 0.803 0.722 1.00 0.00 C ATOM 151 C GLY A 12 -13.308 1.928 -0.222 1.00 0.00 C ATOM 152 O GLY A 12 -13.854 2.037 -1.320 1.00 0.00 O ATOM 0 H GLY A 12 -12.516 -0.432 -0.496 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -14.774 0.725 0.770 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -13.341 1.043 1.727 1.00 0.00 H new ATOM 156 N ARG A 13 -12.368 2.763 0.206 1.00 0.00 N ATOM 157 CA ARG A 13 -11.915 3.884 -0.611 1.00 0.00 C ATOM 158 C ARG A 13 -10.618 4.469 -0.060 1.00 0.00 C ATOM 159 O ARG A 13 -10.370 5.671 -0.168 1.00 0.00 O ATOM 160 CB ARG A 13 -12.994 4.969 -0.671 1.00 0.00 C ATOM 161 CG ARG A 13 -13.172 5.570 -2.056 1.00 0.00 C ATOM 162 CD ARG A 13 -14.156 4.767 -2.890 1.00 0.00 C ATOM 163 NE ARG A 13 -15.499 4.785 -2.316 1.00 0.00 N ATOM 164 CZ ARG A 13 -16.349 5.801 -2.451 1.00 0.00 C ATOM 165 NH1 ARG A 13 -15.999 6.881 -3.137 1.00 0.00 N ATOM 166 NH2 ARG A 13 -17.551 5.736 -1.896 1.00 0.00 N ATOM 0 H ARG A 13 -11.905 2.686 1.112 1.00 0.00 H new ATOM 0 HA ARG A 13 -11.726 3.514 -1.619 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -13.943 4.545 -0.343 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -12.739 5.763 0.031 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -13.524 6.598 -1.965 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -12.208 5.607 -2.564 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -14.188 5.171 -3.902 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -13.809 3.737 -2.969 1.00 0.00 H new ATOM 0 HE ARG A 13 -15.803 3.972 -1.781 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -15.075 6.936 -3.564 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -16.654 7.656 -3.237 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -17.824 4.908 -1.366 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -18.203 6.514 -1.999 1.00 0.00 H new ATOM 180 N ALA A 14 -9.793 3.611 0.534 1.00 0.00 N ATOM 181 CA ALA A 14 -8.521 4.041 1.102 1.00 0.00 C ATOM 182 C ALA A 14 -7.350 3.485 0.300 1.00 0.00 C ATOM 183 O ALA A 14 -7.513 2.562 -0.499 1.00 0.00 O ATOM 184 CB ALA A 14 -8.420 3.609 2.557 1.00 0.00 C ATOM 0 H ALA A 14 -9.984 2.614 0.634 1.00 0.00 H new ATOM 0 HA ALA A 14 -8.477 5.129 1.055 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -7.465 3.937 2.968 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -9.234 4.057 3.127 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -8.488 2.523 2.620 1.00 0.00 H new ATOM 190 N PHE A 15 -6.168 4.052 0.520 1.00 0.00 N ATOM 191 CA PHE A 15 -4.969 3.612 -0.184 1.00 0.00 C ATOM 192 C PHE A 15 -3.726 3.820 0.673 1.00 0.00 C ATOM 193 O PHE A 15 -3.476 4.918 1.168 1.00 0.00 O ATOM 194 CB PHE A 15 -4.822 4.368 -1.508 1.00 0.00 C ATOM 195 CG PHE A 15 -5.454 3.664 -2.674 1.00 0.00 C ATOM 196 CD1 PHE A 15 -5.146 2.343 -2.951 1.00 0.00 C ATOM 197 CD2 PHE A 15 -6.356 4.324 -3.492 1.00 0.00 C ATOM 198 CE1 PHE A 15 -5.725 1.692 -4.024 1.00 0.00 C ATOM 199 CE2 PHE A 15 -6.938 3.679 -4.566 1.00 0.00 C ATOM 200 CZ PHE A 15 -6.623 2.360 -4.833 1.00 0.00 C ATOM 0 H PHE A 15 -6.015 4.816 1.179 1.00 0.00 H new ATOM 0 HA PHE A 15 -5.071 2.547 -0.391 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -5.270 5.356 -1.404 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -3.763 4.518 -1.716 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -4.445 1.815 -2.321 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -6.607 5.354 -3.288 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -5.475 0.662 -4.230 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -7.639 4.205 -5.197 1.00 0.00 H new ATOM 0 HZ PHE A 15 -7.078 1.853 -5.672 1.00 0.00 H new ATOM 210 N TYR A 16 -2.947 2.754 0.843 1.00 0.00 N ATOM 211 CA TYR A 16 -1.727 2.818 1.639 1.00 0.00 C ATOM 212 C TYR A 16 -0.534 2.293 0.848 1.00 0.00 C ATOM 213 O TYR A 16 -0.237 1.097 0.875 1.00 0.00 O ATOM 214 CB TYR A 16 -1.896 2.014 2.931 1.00 0.00 C ATOM 215 CG TYR A 16 -2.884 2.624 3.900 1.00 0.00 C ATOM 216 CD1 TYR A 16 -4.252 2.515 3.687 1.00 0.00 C ATOM 217 CD2 TYR A 16 -2.447 3.310 5.027 1.00 0.00 C ATOM 218 CE1 TYR A 16 -5.157 3.073 4.569 1.00 0.00 C ATOM 219 CE2 TYR A 16 -3.347 3.869 5.915 1.00 0.00 C ATOM 220 CZ TYR A 16 -4.701 3.748 5.682 1.00 0.00 C ATOM 221 OH TYR A 16 -5.599 4.304 6.563 1.00 0.00 O ATOM 0 H TYR A 16 -3.140 1.837 0.440 1.00 0.00 H new ATOM 0 HA TYR A 16 -1.539 3.862 1.891 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -2.222 1.004 2.681 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -0.927 1.924 3.422 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -4.614 1.986 2.818 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -1.387 3.408 5.212 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -6.218 2.981 4.388 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -2.992 4.398 6.787 1.00 0.00 H new ATOM 0 HH TYR A 16 -5.113 4.742 7.293 1.00 0.00 H new ATOM 231 N THR A 17 0.143 3.194 0.143 1.00 0.00 N ATOM 232 CA THR A 17 1.305 2.826 -0.661 1.00 0.00 C ATOM 233 C THR A 17 2.481 3.750 -0.374 1.00 0.00 C ATOM 234 O THR A 17 2.434 4.943 -0.670 1.00 0.00 O ATOM 235 CB THR A 17 0.959 2.866 -2.151 1.00 0.00 C ATOM 236 OG1 THR A 17 0.999 4.195 -2.639 1.00 0.00 O ATOM 237 CG2 THR A 17 -0.409 2.303 -2.467 1.00 0.00 C ATOM 0 H THR A 17 -0.093 4.186 0.112 1.00 0.00 H new ATOM 0 HA THR A 17 1.592 1.810 -0.391 1.00 0.00 H new ATOM 0 HB THR A 17 1.710 2.242 -2.636 1.00 0.00 H new ATOM 0 HG1 THR A 17 1.234 4.805 -1.909 1.00 0.00 H new ATOM 0 HG21 THR A 17 -0.588 2.363 -3.541 1.00 0.00 H new ATOM 0 HG22 THR A 17 -0.456 1.262 -2.149 1.00 0.00 H new ATOM 0 HG23 THR A 17 -1.170 2.878 -1.940 1.00 0.00 H new ATOM 245 N THR A 18 3.537 3.188 0.208 1.00 0.00 N ATOM 246 CA THR A 18 4.729 3.960 0.538 1.00 0.00 C ATOM 247 C THR A 18 5.995 3.192 0.170 1.00 0.00 C ATOM 248 O THR A 18 6.064 1.974 0.339 1.00 0.00 O ATOM 249 CB THR A 18 4.742 4.305 2.028 1.00 0.00 C ATOM 250 OG1 THR A 18 5.960 4.927 2.387 1.00 0.00 O ATOM 251 CG2 THR A 18 4.562 3.098 2.923 1.00 0.00 C ATOM 0 H THR A 18 3.591 2.201 0.460 1.00 0.00 H new ATOM 0 HA THR A 18 4.705 4.883 -0.041 1.00 0.00 H new ATOM 0 HB THR A 18 3.897 4.977 2.176 1.00 0.00 H new ATOM 0 HG1 THR A 18 5.948 5.142 3.343 1.00 0.00 H new ATOM 0 HG21 THR A 18 4.581 3.413 3.966 1.00 0.00 H new ATOM 0 HG22 THR A 18 3.606 2.622 2.705 1.00 0.00 H new ATOM 0 HG23 THR A 18 5.370 2.388 2.743 1.00 0.00 H new ATOM 259 N GLY A 19 6.991 3.912 -0.333 1.00 0.00 N ATOM 260 CA GLY A 19 8.241 3.282 -0.716 1.00 0.00 C ATOM 261 C GLY A 19 9.052 2.828 0.482 1.00 0.00 C ATOM 262 O GLY A 19 8.896 3.358 1.580 1.00 0.00 O ATOM 0 H GLY A 19 6.956 4.920 -0.482 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.031 2.424 -1.355 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.832 3.983 -1.306 1.00 0.00 H new