USER MOD reduce.3.24.130724 H: found=0, std=0, add=146, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 146 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 ARG N :NH3+ -155:sc= 0.0167 (180deg=0) USER MOD Single : A 7 TYR OH : rot 130:sc= -1.03 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 12.348 -6.747 -12.028 1.00 0.00 N ATOM 2 CA ARG A 1 11.660 -7.588 -11.006 1.00 0.00 C ATOM 3 C ARG A 1 10.381 -6.897 -10.529 1.00 0.00 C ATOM 4 O ARG A 1 9.916 -5.948 -11.130 1.00 0.00 O ATOM 5 CB ARG A 1 12.664 -7.715 -9.858 1.00 0.00 C ATOM 6 CG ARG A 1 12.632 -9.141 -9.302 1.00 0.00 C ATOM 7 CD ARG A 1 13.251 -10.100 -10.319 1.00 0.00 C ATOM 8 NE ARG A 1 14.701 -9.758 -10.345 1.00 0.00 N ATOM 9 CZ ARG A 1 15.510 -10.404 -11.138 1.00 0.00 C ATOM 10 NH1 ARG A 1 16.241 -9.749 -11.998 1.00 0.00 N ATOM 11 NH2 ARG A 1 15.586 -11.705 -11.073 1.00 0.00 N ATOM 0 H1 ARG A 1 12.935 -7.352 -12.638 1.00 0.00 H new ATOM 0 H2 ARG A 1 11.638 -6.256 -12.608 1.00 0.00 H new ATOM 0 H3 ARG A 1 12.951 -6.046 -11.552 1.00 0.00 H new ATOM 0 HA ARG A 1 11.366 -8.561 -11.399 1.00 0.00 H new ATOM 0 HB2 ARG A 1 13.667 -7.474 -10.210 1.00 0.00 H new ATOM 0 HB3 ARG A 1 12.423 -7.001 -9.070 1.00 0.00 H new ATOM 0 HG2 ARG A 1 13.181 -9.188 -8.361 1.00 0.00 H new ATOM 0 HG3 ARG A 1 11.605 -9.436 -9.087 1.00 0.00 H new ATOM 0 HD2 ARG A 1 13.096 -11.138 -10.026 1.00 0.00 H new ATOM 0 HD3 ARG A 1 12.799 -9.976 -11.303 1.00 0.00 H new ATOM 0 HE ARG A 1 15.061 -9.018 -9.742 1.00 0.00 H new ATOM 0 HH11 ARG A 1 16.179 -8.732 -12.050 1.00 0.00 H new ATOM 0 HH12 ARG A 1 16.874 -10.254 -12.618 1.00 0.00 H new ATOM 0 HH21 ARG A 1 15.013 -12.216 -10.402 1.00 0.00 H new ATOM 0 HH22 ARG A 1 16.219 -12.211 -11.693 1.00 0.00 H new ATOM 27 N GLY A 2 9.808 -7.366 -9.454 1.00 0.00 N ATOM 28 CA GLY A 2 8.557 -6.739 -8.936 1.00 0.00 C ATOM 29 C GLY A 2 8.890 -5.403 -8.270 1.00 0.00 C ATOM 30 O GLY A 2 8.225 -4.409 -8.487 1.00 0.00 O ATOM 0 H GLY A 2 10.152 -8.158 -8.911 1.00 0.00 H new ATOM 0 HA2 GLY A 2 7.851 -6.584 -9.752 1.00 0.00 H new ATOM 0 HA3 GLY A 2 8.075 -7.404 -8.219 1.00 0.00 H new ATOM 34 N GLY A 3 9.913 -5.372 -7.459 1.00 0.00 N ATOM 35 CA GLY A 3 10.289 -4.101 -6.777 1.00 0.00 C ATOM 36 C GLY A 3 11.420 -4.349 -5.814 1.00 0.00 C ATOM 37 O GLY A 3 11.368 -5.243 -4.992 1.00 0.00 O ATOM 0 H GLY A 3 10.505 -6.173 -7.239 1.00 0.00 H new ATOM 0 HA2 GLY A 3 10.586 -3.356 -7.516 1.00 0.00 H new ATOM 0 HA3 GLY A 3 9.429 -3.696 -6.244 1.00 0.00 H new ATOM 41 N ARG A 4 12.432 -3.537 -5.877 1.00 0.00 N ATOM 42 CA ARG A 4 13.535 -3.703 -4.933 1.00 0.00 C ATOM 43 C ARG A 4 13.775 -2.361 -4.271 1.00 0.00 C ATOM 44 O ARG A 4 14.309 -1.445 -4.867 1.00 0.00 O ATOM 45 CB ARG A 4 14.757 -4.124 -5.753 1.00 0.00 C ATOM 46 CG ARG A 4 14.439 -5.377 -6.583 1.00 0.00 C ATOM 47 CD ARG A 4 13.670 -5.017 -7.867 1.00 0.00 C ATOM 48 NE ARG A 4 14.071 -3.625 -8.224 1.00 0.00 N ATOM 49 CZ ARG A 4 14.937 -3.419 -9.179 1.00 0.00 C ATOM 50 NH1 ARG A 4 16.053 -4.094 -9.203 1.00 0.00 N ATOM 51 NH2 ARG A 4 14.686 -2.539 -10.108 1.00 0.00 N ATOM 0 H ARG A 4 12.533 -2.771 -6.543 1.00 0.00 H new ATOM 0 HA ARG A 4 13.327 -4.449 -4.166 1.00 0.00 H new ATOM 0 HB2 ARG A 4 15.058 -3.310 -6.412 1.00 0.00 H new ATOM 0 HB3 ARG A 4 15.598 -4.324 -5.088 1.00 0.00 H new ATOM 0 HG2 ARG A 4 15.366 -5.888 -6.843 1.00 0.00 H new ATOM 0 HG3 ARG A 4 13.848 -6.071 -5.985 1.00 0.00 H new ATOM 0 HD2 ARG A 4 13.914 -5.710 -8.672 1.00 0.00 H new ATOM 0 HD3 ARG A 4 12.594 -5.082 -7.706 1.00 0.00 H new ATOM 0 HE ARG A 4 13.668 -2.834 -7.722 1.00 0.00 H new ATOM 0 HH11 ARG A 4 16.249 -4.782 -8.476 1.00 0.00 H new ATOM 0 HH12 ARG A 4 16.730 -3.934 -9.949 1.00 0.00 H new ATOM 0 HH21 ARG A 4 13.813 -2.012 -10.088 1.00 0.00 H new ATOM 0 HH22 ARG A 4 15.363 -2.378 -10.854 1.00 0.00 H new ATOM 65 N LEU A 5 13.374 -2.236 -3.052 1.00 0.00 N ATOM 66 CA LEU A 5 13.560 -0.957 -2.344 1.00 0.00 C ATOM 67 C LEU A 5 14.518 -1.163 -1.183 1.00 0.00 C ATOM 68 O LEU A 5 14.215 -1.825 -0.212 1.00 0.00 O ATOM 69 CB LEU A 5 12.160 -0.577 -1.851 1.00 0.00 C ATOM 70 CG LEU A 5 11.194 -0.433 -3.041 1.00 0.00 C ATOM 71 CD1 LEU A 5 11.863 0.351 -4.173 1.00 0.00 C ATOM 72 CD2 LEU A 5 10.791 -1.818 -3.563 1.00 0.00 C ATOM 0 H LEU A 5 12.921 -2.971 -2.509 1.00 0.00 H new ATOM 0 HA LEU A 5 13.985 -0.174 -2.972 1.00 0.00 H new ATOM 0 HB2 LEU A 5 11.790 -1.338 -1.164 1.00 0.00 H new ATOM 0 HB3 LEU A 5 12.205 0.360 -1.295 1.00 0.00 H new ATOM 0 HG LEU A 5 10.307 0.103 -2.702 1.00 0.00 H new ATOM 0 HD11 LEU A 5 11.170 0.446 -5.009 1.00 0.00 H new ATOM 0 HD12 LEU A 5 12.138 1.343 -3.815 1.00 0.00 H new ATOM 0 HD13 LEU A 5 12.758 -0.177 -4.502 1.00 0.00 H new ATOM 0 HD21 LEU A 5 10.108 -1.705 -4.405 1.00 0.00 H new ATOM 0 HD22 LEU A 5 11.681 -2.357 -3.888 1.00 0.00 H new ATOM 0 HD23 LEU A 5 10.298 -2.377 -2.768 1.00 0.00 H new ATOM 84 N CYS A 6 15.672 -0.595 -1.292 1.00 0.00 N ATOM 85 CA CYS A 6 16.689 -0.735 -0.208 1.00 0.00 C ATOM 86 C CYS A 6 17.543 0.518 -0.124 1.00 0.00 C ATOM 87 O CYS A 6 18.193 0.920 -1.070 1.00 0.00 O ATOM 88 CB CYS A 6 17.533 -1.954 -0.589 1.00 0.00 C ATOM 89 SG CYS A 6 17.205 -3.308 0.570 1.00 0.00 S ATOM 0 H CYS A 6 15.967 -0.032 -2.090 1.00 0.00 H new ATOM 0 HA CYS A 6 16.228 -0.865 0.771 1.00 0.00 H new ATOM 0 HB2 CYS A 6 17.298 -2.268 -1.606 1.00 0.00 H new ATOM 0 HB3 CYS A 6 18.592 -1.696 -0.572 1.00 0.00 H new ATOM 94 N TYR A 7 17.511 1.146 1.008 1.00 0.00 N ATOM 95 CA TYR A 7 18.269 2.394 1.210 1.00 0.00 C ATOM 96 C TYR A 7 18.256 2.716 2.681 1.00 0.00 C ATOM 97 O TYR A 7 17.442 2.227 3.444 1.00 0.00 O ATOM 98 CB TYR A 7 17.515 3.463 0.446 1.00 0.00 C ATOM 99 CG TYR A 7 16.123 3.075 0.421 1.00 0.00 C ATOM 100 CD1 TYR A 7 15.389 3.118 1.585 1.00 0.00 C ATOM 101 CD2 TYR A 7 15.591 2.654 -0.766 1.00 0.00 C ATOM 102 CE1 TYR A 7 14.068 2.728 1.560 1.00 0.00 C ATOM 103 CE2 TYR A 7 14.275 2.260 -0.823 1.00 0.00 C ATOM 104 CZ TYR A 7 13.489 2.293 0.347 1.00 0.00 C ATOM 105 OH TYR A 7 12.167 1.900 0.310 1.00 0.00 O ATOM 0 H TYR A 7 16.977 0.837 1.820 1.00 0.00 H new ATOM 0 HA TYR A 7 19.302 2.320 0.870 1.00 0.00 H new ATOM 0 HB2 TYR A 7 17.634 4.434 0.926 1.00 0.00 H new ATOM 0 HB3 TYR A 7 17.905 3.558 -0.567 1.00 0.00 H new ATOM 0 HD1 TYR A 7 15.843 3.453 2.506 1.00 0.00 H new ATOM 0 HD2 TYR A 7 16.202 2.631 -1.656 1.00 0.00 H new ATOM 0 HE1 TYR A 7 13.477 2.755 2.464 1.00 0.00 H new ATOM 0 HE2 TYR A 7 13.847 1.928 -1.757 1.00 0.00 H new ATOM 0 HH TYR A 7 11.710 2.359 -0.425 1.00 0.00 H new ATOM 115 N CYS A 8 19.153 3.523 3.073 1.00 0.00 N ATOM 116 CA CYS A 8 19.237 3.901 4.502 1.00 0.00 C ATOM 117 C CYS A 8 19.729 5.338 4.672 1.00 0.00 C ATOM 118 O CYS A 8 20.810 5.711 4.263 1.00 0.00 O ATOM 119 CB CYS A 8 20.216 2.909 5.079 1.00 0.00 C ATOM 120 SG CYS A 8 20.069 2.881 6.881 1.00 0.00 S ATOM 0 H CYS A 8 19.852 3.954 2.468 1.00 0.00 H new ATOM 0 HA CYS A 8 18.269 3.872 5.001 1.00 0.00 H new ATOM 0 HB2 CYS A 8 20.023 1.916 4.674 1.00 0.00 H new ATOM 0 HB3 CYS A 8 21.232 3.178 4.792 1.00 0.00 H new ATOM 125 N ARG A 9 18.900 6.132 5.268 1.00 0.00 N ATOM 126 CA ARG A 9 19.198 7.567 5.506 1.00 0.00 C ATOM 127 C ARG A 9 18.966 7.897 6.984 1.00 0.00 C ATOM 128 O ARG A 9 17.992 7.462 7.559 1.00 0.00 O ATOM 129 CB ARG A 9 18.201 8.316 4.632 1.00 0.00 C ATOM 130 CG ARG A 9 18.728 8.370 3.201 1.00 0.00 C ATOM 131 CD ARG A 9 18.443 7.045 2.487 1.00 0.00 C ATOM 132 NE ARG A 9 19.775 6.572 2.018 1.00 0.00 N ATOM 133 CZ ARG A 9 19.950 6.241 0.767 1.00 0.00 C ATOM 134 NH1 ARG A 9 20.680 5.202 0.463 1.00 0.00 N ATOM 135 NH2 ARG A 9 19.398 6.950 -0.180 1.00 0.00 N ATOM 0 H ARG A 9 17.988 5.835 5.616 1.00 0.00 H new ATOM 0 HA ARG A 9 20.229 7.832 5.270 1.00 0.00 H new ATOM 0 HB2 ARG A 9 17.232 7.818 4.657 1.00 0.00 H new ATOM 0 HB3 ARG A 9 18.050 9.325 5.015 1.00 0.00 H new ATOM 0 HG2 ARG A 9 18.257 9.192 2.662 1.00 0.00 H new ATOM 0 HG3 ARG A 9 19.800 8.566 3.207 1.00 0.00 H new ATOM 0 HD2 ARG A 9 17.982 6.323 3.161 1.00 0.00 H new ATOM 0 HD3 ARG A 9 17.756 7.185 1.652 1.00 0.00 H new ATOM 0 HE ARG A 9 20.552 6.506 2.675 1.00 0.00 H new ATOM 0 HH11 ARG A 9 21.113 4.649 1.203 1.00 0.00 H new ATOM 0 HH12 ARG A 9 20.817 4.943 -0.514 1.00 0.00 H new ATOM 0 HH21 ARG A 9 18.830 7.763 0.057 1.00 0.00 H new ATOM 0 HH22 ARG A 9 19.535 6.691 -1.157 1.00 0.00 H new ATOM 149 N PRO A 10 19.862 8.644 7.572 1.00 0.00 N ATOM 150 CA PRO A 10 19.712 8.994 9.006 1.00 0.00 C ATOM 151 C PRO A 10 18.340 9.643 9.258 1.00 0.00 C ATOM 152 O PRO A 10 17.885 9.736 10.381 1.00 0.00 O ATOM 153 CB PRO A 10 20.892 9.938 9.264 1.00 0.00 C ATOM 154 CG PRO A 10 21.255 10.445 7.908 1.00 0.00 C ATOM 155 CD PRO A 10 21.046 9.270 6.988 1.00 0.00 C ATOM 0 HA PRO A 10 19.734 8.139 9.682 1.00 0.00 H new ATOM 0 HB2 PRO A 10 20.612 10.752 9.932 1.00 0.00 H new ATOM 0 HB3 PRO A 10 21.727 9.415 9.731 1.00 0.00 H new ATOM 0 HG2 PRO A 10 20.628 11.289 7.620 1.00 0.00 H new ATOM 0 HG3 PRO A 10 22.288 10.791 7.879 1.00 0.00 H new ATOM 0 HD2 PRO A 10 20.878 9.582 5.957 1.00 0.00 H new ATOM 0 HD3 PRO A 10 21.904 8.597 6.982 1.00 0.00 H new ATOM 163 N ARG A 11 17.659 10.047 8.212 1.00 0.00 N ATOM 164 CA ARG A 11 16.297 10.635 8.371 1.00 0.00 C ATOM 165 C ARG A 11 15.263 9.510 8.434 1.00 0.00 C ATOM 166 O ARG A 11 14.200 9.640 9.007 1.00 0.00 O ATOM 167 CB ARG A 11 16.094 11.496 7.122 1.00 0.00 C ATOM 168 CG ARG A 11 16.958 12.756 7.221 1.00 0.00 C ATOM 169 CD ARG A 11 18.149 12.638 6.266 1.00 0.00 C ATOM 170 NE ARG A 11 19.290 13.258 6.995 1.00 0.00 N ATOM 171 CZ ARG A 11 20.053 14.128 6.392 1.00 0.00 C ATOM 172 NH1 ARG A 11 20.539 13.861 5.211 1.00 0.00 N ATOM 173 NH2 ARG A 11 20.331 15.264 6.971 1.00 0.00 N ATOM 0 H ARG A 11 17.993 9.993 7.250 1.00 0.00 H new ATOM 0 HA ARG A 11 16.189 11.222 9.283 1.00 0.00 H new ATOM 0 HB2 ARG A 11 16.361 10.929 6.230 1.00 0.00 H new ATOM 0 HB3 ARG A 11 15.044 11.770 7.024 1.00 0.00 H new ATOM 0 HG2 ARG A 11 16.365 13.636 6.972 1.00 0.00 H new ATOM 0 HG3 ARG A 11 17.311 12.888 8.244 1.00 0.00 H new ATOM 0 HD2 ARG A 11 18.357 11.596 6.021 1.00 0.00 H new ATOM 0 HD3 ARG A 11 17.954 13.154 5.326 1.00 0.00 H new ATOM 0 HE ARG A 11 19.475 13.003 7.965 1.00 0.00 H new ATOM 0 HH11 ARG A 11 20.322 12.972 4.759 1.00 0.00 H new ATOM 0 HH12 ARG A 11 21.135 14.541 4.739 1.00 0.00 H new ATOM 0 HH21 ARG A 11 19.952 15.472 7.895 1.00 0.00 H new ATOM 0 HH22 ARG A 11 20.927 15.944 6.500 1.00 0.00 H new ATOM 187 N PHE A 12 15.581 8.419 7.814 1.00 0.00 N ATOM 188 CA PHE A 12 14.672 7.241 7.757 1.00 0.00 C ATOM 189 C PHE A 12 15.464 6.127 7.108 1.00 0.00 C ATOM 190 O PHE A 12 16.418 6.397 6.408 1.00 0.00 O ATOM 191 CB PHE A 12 13.565 7.661 6.817 1.00 0.00 C ATOM 192 CG PHE A 12 14.248 8.105 5.561 1.00 0.00 C ATOM 193 CD1 PHE A 12 14.598 9.438 5.420 1.00 0.00 C ATOM 194 CD2 PHE A 12 14.571 7.175 4.571 1.00 0.00 C ATOM 195 CE1 PHE A 12 15.268 9.868 4.278 1.00 0.00 C ATOM 196 CE2 PHE A 12 15.242 7.595 3.423 1.00 0.00 C ATOM 197 CZ PHE A 12 15.591 8.947 3.271 1.00 0.00 C ATOM 0 H PHE A 12 16.466 8.286 7.325 1.00 0.00 H new ATOM 0 HA PHE A 12 14.288 6.923 8.726 1.00 0.00 H new ATOM 0 HB2 PHE A 12 12.883 6.834 6.621 1.00 0.00 H new ATOM 0 HB3 PHE A 12 12.972 8.468 7.247 1.00 0.00 H new ATOM 0 HD1 PHE A 12 14.350 10.145 6.198 1.00 0.00 H new ATOM 0 HD2 PHE A 12 14.303 6.136 4.694 1.00 0.00 H new ATOM 0 HE1 PHE A 12 15.538 10.908 4.168 1.00 0.00 H new ATOM 0 HE2 PHE A 12 15.493 6.882 2.652 1.00 0.00 H new ATOM 0 HZ PHE A 12 16.107 9.276 2.381 1.00 0.00 H new ATOM 207 N CYS A 13 15.113 4.898 7.267 1.00 0.00 N ATOM 208 CA CYS A 13 15.925 3.887 6.573 1.00 0.00 C ATOM 209 C CYS A 13 15.261 2.515 6.664 1.00 0.00 C ATOM 210 O CYS A 13 14.846 2.079 7.719 1.00 0.00 O ATOM 211 CB CYS A 13 17.267 3.944 7.309 1.00 0.00 C ATOM 212 SG CYS A 13 18.144 2.359 7.204 1.00 0.00 S ATOM 0 H CYS A 13 14.330 4.557 7.825 1.00 0.00 H new ATOM 0 HA CYS A 13 16.042 4.071 5.505 1.00 0.00 H new ATOM 0 HB2 CYS A 13 17.885 4.733 6.882 1.00 0.00 H new ATOM 0 HB3 CYS A 13 17.100 4.201 8.355 1.00 0.00 H new ATOM 217 N VAL A 14 15.152 1.842 5.556 1.00 0.00 N ATOM 218 CA VAL A 14 14.507 0.505 5.554 1.00 0.00 C ATOM 219 C VAL A 14 14.871 -0.254 4.274 1.00 0.00 C ATOM 220 O VAL A 14 15.211 0.330 3.259 1.00 0.00 O ATOM 221 CB VAL A 14 13.008 0.806 5.632 1.00 0.00 C ATOM 222 CG1 VAL A 14 12.209 -0.207 4.805 1.00 0.00 C ATOM 223 CG2 VAL A 14 12.556 0.738 7.092 1.00 0.00 C ATOM 0 H VAL A 14 15.484 2.163 4.647 1.00 0.00 H new ATOM 0 HA VAL A 14 14.831 -0.129 6.379 1.00 0.00 H new ATOM 0 HB VAL A 14 12.829 1.803 5.230 1.00 0.00 H new ATOM 0 HG11 VAL A 14 11.146 0.025 4.874 1.00 0.00 H new ATOM 0 HG12 VAL A 14 12.525 -0.156 3.763 1.00 0.00 H new ATOM 0 HG13 VAL A 14 12.387 -1.211 5.189 1.00 0.00 H new ATOM 0 HG21 VAL A 14 11.489 0.952 7.153 1.00 0.00 H new ATOM 0 HG22 VAL A 14 12.749 -0.259 7.487 1.00 0.00 H new ATOM 0 HG23 VAL A 14 13.107 1.473 7.678 1.00 0.00 H new ATOM 233 N CYS A 15 14.806 -1.552 4.328 1.00 0.00 N ATOM 234 CA CYS A 15 15.145 -2.375 3.131 1.00 0.00 C ATOM 235 C CYS A 15 14.029 -3.386 2.853 1.00 0.00 C ATOM 236 O CYS A 15 13.614 -4.126 3.724 1.00 0.00 O ATOM 237 CB CYS A 15 16.447 -3.094 3.492 1.00 0.00 C ATOM 238 SG CYS A 15 17.766 -2.573 2.366 1.00 0.00 S ATOM 0 H CYS A 15 14.531 -2.084 5.154 1.00 0.00 H new ATOM 0 HA CYS A 15 15.256 -1.768 2.232 1.00 0.00 H new ATOM 0 HB2 CYS A 15 16.725 -2.868 4.522 1.00 0.00 H new ATOM 0 HB3 CYS A 15 16.307 -4.173 3.429 1.00 0.00 H new ATOM 243 N VAL A 16 13.548 -3.423 1.642 1.00 0.00 N ATOM 244 CA VAL A 16 12.466 -4.376 1.278 1.00 0.00 C ATOM 245 C VAL A 16 12.356 -4.471 -0.225 1.00 0.00 C ATOM 246 O VAL A 16 12.404 -3.488 -0.938 1.00 0.00 O ATOM 247 CB VAL A 16 11.160 -3.840 1.883 1.00 0.00 C ATOM 248 CG1 VAL A 16 10.799 -4.676 3.109 1.00 0.00 C ATOM 249 CG2 VAL A 16 11.309 -2.369 2.294 1.00 0.00 C ATOM 0 H VAL A 16 13.864 -2.824 0.879 1.00 0.00 H new ATOM 0 HA VAL A 16 12.677 -5.374 1.662 1.00 0.00 H new ATOM 0 HB VAL A 16 10.372 -3.909 1.133 1.00 0.00 H new ATOM 0 HG11 VAL A 16 9.873 -4.302 3.545 1.00 0.00 H new ATOM 0 HG12 VAL A 16 10.667 -5.717 2.814 1.00 0.00 H new ATOM 0 HG13 VAL A 16 11.600 -4.607 3.845 1.00 0.00 H new ATOM 0 HG21 VAL A 16 10.371 -2.013 2.719 1.00 0.00 H new ATOM 0 HG22 VAL A 16 12.102 -2.277 3.036 1.00 0.00 H new ATOM 0 HG23 VAL A 16 11.560 -1.770 1.419 1.00 0.00 H new ATOM 259 N GLY A 17 12.209 -5.661 -0.705 1.00 0.00 N ATOM 260 CA GLY A 17 12.092 -5.867 -2.157 1.00 0.00 C ATOM 261 C GLY A 17 11.595 -7.266 -2.386 1.00 0.00 C ATOM 262 O GLY A 17 12.313 -8.228 -2.191 1.00 0.00 O ATOM 0 H GLY A 17 12.164 -6.511 -0.143 1.00 0.00 H new ATOM 0 HA2 GLY A 17 11.404 -5.142 -2.591 1.00 0.00 H new ATOM 0 HA3 GLY A 17 13.057 -5.721 -2.642 1.00 0.00 H new ATOM 266 N ARG A 18 10.371 -7.406 -2.780 1.00 0.00 N ATOM 267 CA ARG A 18 9.862 -8.766 -2.988 1.00 0.00 C ATOM 268 C ARG A 18 8.613 -8.764 -3.877 1.00 0.00 C ATOM 269 O ARG A 18 8.342 -9.784 -4.488 1.00 0.00 O ATOM 270 CB ARG A 18 9.565 -9.273 -1.577 1.00 0.00 C ATOM 271 CG ARG A 18 8.362 -8.527 -0.982 1.00 0.00 C ATOM 272 CD ARG A 18 8.821 -7.198 -0.375 1.00 0.00 C ATOM 273 NE ARG A 18 10.063 -7.528 0.376 1.00 0.00 N ATOM 274 CZ ARG A 18 10.004 -7.766 1.657 1.00 0.00 C ATOM 275 NH1 ARG A 18 10.641 -8.787 2.161 1.00 0.00 N ATOM 276 NH2 ARG A 18 9.306 -6.985 2.435 1.00 0.00 N ATOM 277 OXT ARG A 18 7.949 -7.741 -3.929 1.00 0.00 O ATOM 0 H ARG A 18 9.713 -6.648 -2.963 1.00 0.00 H new ATOM 0 HA ARG A 18 10.573 -9.407 -3.509 1.00 0.00 H new ATOM 0 HB2 ARG A 18 9.360 -10.343 -1.604 1.00 0.00 H new ATOM 0 HB3 ARG A 18 10.439 -9.132 -0.941 1.00 0.00 H new ATOM 0 HG2 ARG A 18 7.617 -8.345 -1.756 1.00 0.00 H new ATOM 0 HG3 ARG A 18 7.884 -9.140 -0.218 1.00 0.00 H new ATOM 0 HD2 ARG A 18 9.013 -6.456 -1.150 1.00 0.00 H new ATOM 0 HD3 ARG A 18 8.060 -6.781 0.284 1.00 0.00 H new ATOM 0 HE ARG A 18 10.959 -7.568 -0.110 1.00 0.00 H new ATOM 0 HH11 ARG A 18 11.185 -9.399 1.553 1.00 0.00 H new ATOM 0 HH12 ARG A 18 10.595 -8.973 3.163 1.00 0.00 H new ATOM 0 HH21 ARG A 18 8.806 -6.188 2.041 1.00 0.00 H new ATOM 0 HH22 ARG A 18 9.260 -7.172 3.437 1.00 0.00 H new TER 291 ARG A 18