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+ 175:sc= 0 (180deg=-0.0657) USER MOD Single : A 7 TYR OH : rot 150:sc= -0.0596 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 12.134 -5.999 -11.879 1.00 0.00 N ATOM 2 CA ARG A 1 11.658 -7.169 -11.087 1.00 0.00 C ATOM 3 C ARG A 1 10.339 -6.832 -10.388 1.00 0.00 C ATOM 4 O ARG A 1 9.624 -5.935 -10.789 1.00 0.00 O ATOM 5 CB ARG A 1 12.760 -7.428 -10.056 1.00 0.00 C ATOM 6 CG ARG A 1 13.015 -8.932 -9.944 1.00 0.00 C ATOM 7 CD ARG A 1 14.356 -9.175 -9.244 1.00 0.00 C ATOM 8 NE ARG A 1 15.144 -10.003 -10.198 1.00 0.00 N ATOM 9 CZ ARG A 1 16.111 -10.762 -9.762 1.00 0.00 C ATOM 10 NH1 ARG A 1 16.112 -12.038 -10.034 1.00 0.00 N ATOM 11 NH2 ARG A 1 17.078 -10.246 -9.053 1.00 0.00 N ATOM 0 H1 ARG A 1 13.070 -6.209 -12.280 1.00 0.00 H new ATOM 0 H2 ARG A 1 11.463 -5.805 -12.649 1.00 0.00 H new ATOM 0 H3 ARG A 1 12.201 -5.165 -11.261 1.00 0.00 H new ATOM 0 HA ARG A 1 11.473 -8.042 -11.713 1.00 0.00 H new ATOM 0 HB2 ARG A 1 13.675 -6.915 -10.351 1.00 0.00 H new ATOM 0 HB3 ARG A 1 12.467 -7.025 -9.086 1.00 0.00 H new ATOM 0 HG2 ARG A 1 12.210 -9.407 -9.384 1.00 0.00 H new ATOM 0 HG3 ARG A 1 13.024 -9.385 -10.936 1.00 0.00 H new ATOM 0 HD2 ARG A 1 14.863 -8.235 -9.025 1.00 0.00 H new ATOM 0 HD3 ARG A 1 14.218 -9.691 -8.294 1.00 0.00 H new ATOM 0 HE ARG A 1 14.927 -9.977 -11.194 1.00 0.00 H new ATOM 0 HH11 ARG A 1 15.357 -12.442 -10.588 1.00 0.00 H new ATOM 0 HH12 ARG A 1 16.868 -12.632 -9.693 1.00 0.00 H new ATOM 0 HH21 ARG A 1 17.078 -9.249 -8.840 1.00 0.00 H new ATOM 0 HH22 ARG A 1 17.834 -10.840 -8.712 1.00 0.00 H new ATOM 27 N GLY A 2 10.013 -7.546 -9.343 1.00 0.00 N ATOM 28 CA GLY A 2 8.742 -7.269 -8.614 1.00 0.00 C ATOM 29 C GLY A 2 8.880 -5.965 -7.826 1.00 0.00 C ATOM 30 O GLY A 2 7.908 -5.283 -7.562 1.00 0.00 O ATOM 0 H GLY A 2 10.573 -8.309 -8.963 1.00 0.00 H new ATOM 0 HA2 GLY A 2 7.914 -7.194 -9.319 1.00 0.00 H new ATOM 0 HA3 GLY A 2 8.511 -8.092 -7.938 1.00 0.00 H new ATOM 34 N GLY A 3 10.080 -5.614 -7.445 1.00 0.00 N ATOM 35 CA GLY A 3 10.281 -4.356 -6.672 1.00 0.00 C ATOM 36 C GLY A 3 11.455 -4.510 -5.739 1.00 0.00 C ATOM 37 O GLY A 3 11.502 -5.418 -4.931 1.00 0.00 O ATOM 0 H GLY A 3 10.929 -6.145 -7.636 1.00 0.00 H new ATOM 0 HA2 GLY A 3 10.454 -3.523 -7.354 1.00 0.00 H new ATOM 0 HA3 GLY A 3 9.382 -4.121 -6.103 1.00 0.00 H new ATOM 41 N ARG A 4 12.388 -3.606 -5.805 1.00 0.00 N ATOM 42 CA ARG A 4 13.517 -3.692 -4.882 1.00 0.00 C ATOM 43 C ARG A 4 13.714 -2.322 -4.264 1.00 0.00 C ATOM 44 O ARG A 4 14.237 -1.416 -4.882 1.00 0.00 O ATOM 45 CB ARG A 4 14.734 -4.083 -5.718 1.00 0.00 C ATOM 46 CG ARG A 4 14.483 -5.425 -6.424 1.00 0.00 C ATOM 47 CD ARG A 4 13.684 -5.232 -7.728 1.00 0.00 C ATOM 48 NE ARG A 4 13.971 -3.847 -8.199 1.00 0.00 N ATOM 49 CZ ARG A 4 14.848 -3.650 -9.145 1.00 0.00 C ATOM 50 NH1 ARG A 4 14.750 -4.300 -10.272 1.00 0.00 N ATOM 51 NH2 ARG A 4 15.824 -2.802 -8.964 1.00 0.00 N ATOM 0 H ARG A 4 12.407 -2.822 -6.457 1.00 0.00 H new ATOM 0 HA ARG A 4 13.358 -4.420 -4.087 1.00 0.00 H new ATOM 0 HB2 ARG A 4 14.941 -3.308 -6.456 1.00 0.00 H new ATOM 0 HB3 ARG A 4 15.614 -4.159 -5.079 1.00 0.00 H new ATOM 0 HG2 ARG A 4 15.436 -5.905 -6.647 1.00 0.00 H new ATOM 0 HG3 ARG A 4 13.938 -6.093 -5.757 1.00 0.00 H new ATOM 0 HD2 ARG A 4 13.981 -5.966 -8.477 1.00 0.00 H new ATOM 0 HD3 ARG A 4 12.617 -5.369 -7.553 1.00 0.00 H new ATOM 0 HE ARG A 4 13.483 -3.054 -7.782 1.00 0.00 H new ATOM 0 HH11 ARG A 4 13.988 -4.963 -10.414 1.00 0.00 H new ATOM 0 HH12 ARG A 4 15.436 -4.146 -11.011 1.00 0.00 H new ATOM 0 HH21 ARG A 4 15.901 -2.293 -8.083 1.00 0.00 H new ATOM 0 HH22 ARG A 4 16.510 -2.648 -9.703 1.00 0.00 H new ATOM 65 N LEU A 5 13.304 -2.171 -3.050 1.00 0.00 N ATOM 66 CA LEU A 5 13.462 -0.871 -2.377 1.00 0.00 C ATOM 67 C LEU A 5 14.364 -1.057 -1.171 1.00 0.00 C ATOM 68 O LEU A 5 14.011 -1.694 -0.200 1.00 0.00 O ATOM 69 CB LEU A 5 12.046 -0.462 -1.954 1.00 0.00 C ATOM 70 CG LEU A 5 11.116 -0.392 -3.179 1.00 0.00 C ATOM 71 CD1 LEU A 5 11.816 0.324 -4.337 1.00 0.00 C ATOM 72 CD2 LEU A 5 10.722 -1.805 -3.625 1.00 0.00 C ATOM 0 H LEU A 5 12.862 -2.900 -2.490 1.00 0.00 H new ATOM 0 HA LEU A 5 13.913 -0.108 -3.011 1.00 0.00 H new ATOM 0 HB2 LEU A 5 11.654 -1.179 -1.233 1.00 0.00 H new ATOM 0 HB3 LEU A 5 12.075 0.507 -1.456 1.00 0.00 H new ATOM 0 HG LEU A 5 10.221 0.164 -2.899 1.00 0.00 H new ATOM 0 HD11 LEU A 5 11.147 0.366 -5.196 1.00 0.00 H new ATOM 0 HD12 LEU A 5 12.080 1.337 -4.032 1.00 0.00 H new ATOM 0 HD13 LEU A 5 12.721 -0.221 -4.608 1.00 0.00 H new ATOM 0 HD21 LEU A 5 10.064 -1.743 -4.492 1.00 0.00 H new ATOM 0 HD22 LEU A 5 11.618 -2.366 -3.889 1.00 0.00 H new ATOM 0 HD23 LEU A 5 10.203 -2.312 -2.811 1.00 0.00 H new ATOM 84 N CYS A 6 15.529 -0.504 -1.239 1.00 0.00 N ATOM 85 CA CYS A 6 16.487 -0.635 -0.103 1.00 0.00 C ATOM 86 C CYS A 6 17.436 0.548 -0.066 1.00 0.00 C ATOM 87 O CYS A 6 18.122 0.862 -1.019 1.00 0.00 O ATOM 88 CB CYS A 6 17.237 -1.946 -0.343 1.00 0.00 C ATOM 89 SG CYS A 6 18.395 -2.264 1.021 1.00 0.00 S ATOM 0 H CYS A 6 15.870 0.038 -2.033 1.00 0.00 H new ATOM 0 HA CYS A 6 15.977 -0.646 0.860 1.00 0.00 H new ATOM 0 HB2 CYS A 6 16.528 -2.769 -0.427 1.00 0.00 H new ATOM 0 HB3 CYS A 6 17.780 -1.895 -1.287 1.00 0.00 H new ATOM 94 N TYR A 7 17.445 1.213 1.044 1.00 0.00 N ATOM 95 CA TYR A 7 18.292 2.402 1.225 1.00 0.00 C ATOM 96 C TYR A 7 18.276 2.747 2.692 1.00 0.00 C ATOM 97 O TYR A 7 17.418 2.320 3.443 1.00 0.00 O ATOM 98 CB TYR A 7 17.633 3.509 0.429 1.00 0.00 C ATOM 99 CG TYR A 7 16.217 3.226 0.379 1.00 0.00 C ATOM 100 CD1 TYR A 7 15.464 3.344 1.527 1.00 0.00 C ATOM 101 CD2 TYR A 7 15.677 2.833 -0.813 1.00 0.00 C ATOM 102 CE1 TYR A 7 14.115 3.059 1.477 1.00 0.00 C ATOM 103 CE2 TYR A 7 14.336 2.542 -0.895 1.00 0.00 C ATOM 104 CZ TYR A 7 13.530 2.654 0.258 1.00 0.00 C ATOM 105 OH TYR A 7 12.183 2.366 0.194 1.00 0.00 O ATOM 0 H TYR A 7 16.880 0.970 1.858 1.00 0.00 H new ATOM 0 HA TYR A 7 19.321 2.249 0.898 1.00 0.00 H new ATOM 0 HB2 TYR A 7 17.814 4.477 0.896 1.00 0.00 H new ATOM 0 HB3 TYR A 7 18.050 3.558 -0.577 1.00 0.00 H new ATOM 0 HD1 TYR A 7 15.924 3.655 2.453 1.00 0.00 H new ATOM 0 HD2 TYR A 7 16.303 2.751 -1.689 1.00 0.00 H new ATOM 0 HE1 TYR A 7 13.509 3.145 2.367 1.00 0.00 H new ATOM 0 HE2 TYR A 7 13.903 2.230 -1.834 1.00 0.00 H new ATOM 0 HH TYR A 7 11.847 2.569 -0.704 1.00 0.00 H new ATOM 115 N CYS A 8 19.218 3.491 3.097 1.00 0.00 N ATOM 116 CA CYS A 8 19.294 3.863 4.527 1.00 0.00 C ATOM 117 C CYS A 8 19.829 5.281 4.716 1.00 0.00 C ATOM 118 O CYS A 8 20.934 5.618 4.339 1.00 0.00 O ATOM 119 CB CYS A 8 20.231 2.834 5.109 1.00 0.00 C ATOM 120 SG CYS A 8 20.023 2.759 6.905 1.00 0.00 S ATOM 0 H CYS A 8 19.957 3.872 2.507 1.00 0.00 H new ATOM 0 HA CYS A 8 18.318 3.868 5.012 1.00 0.00 H new ATOM 0 HB2 CYS A 8 20.030 1.857 4.670 1.00 0.00 H new ATOM 0 HB3 CYS A 8 21.262 3.088 4.864 1.00 0.00 H new ATOM 125 N ARG A 9 19.013 6.096 5.299 1.00 0.00 N ATOM 126 CA ARG A 9 19.347 7.517 5.560 1.00 0.00 C ATOM 127 C ARG A 9 19.109 7.826 7.041 1.00 0.00 C ATOM 128 O ARG A 9 18.113 7.413 7.596 1.00 0.00 O ATOM 129 CB ARG A 9 18.374 8.304 4.694 1.00 0.00 C ATOM 130 CG ARG A 9 18.941 8.427 3.283 1.00 0.00 C ATOM 131 CD ARG A 9 18.705 7.129 2.505 1.00 0.00 C ATOM 132 NE ARG A 9 20.063 6.704 2.062 1.00 0.00 N ATOM 133 CZ ARG A 9 20.382 6.750 0.797 1.00 0.00 C ATOM 134 NH1 ARG A 9 21.568 7.161 0.438 1.00 0.00 N ATOM 135 NH2 ARG A 9 19.516 6.389 -0.109 1.00 0.00 N ATOM 0 H ARG A 9 18.084 5.825 5.621 1.00 0.00 H new ATOM 0 HA ARG A 9 20.385 7.761 5.334 1.00 0.00 H new ATOM 0 HB2 ARG A 9 17.406 7.803 4.667 1.00 0.00 H new ATOM 0 HB3 ARG A 9 18.209 9.294 5.120 1.00 0.00 H new ATOM 0 HG2 ARG A 9 18.469 9.262 2.765 1.00 0.00 H new ATOM 0 HG3 ARG A 9 20.008 8.643 3.329 1.00 0.00 H new ATOM 0 HD2 ARG A 9 18.237 6.370 3.132 1.00 0.00 H new ATOM 0 HD3 ARG A 9 18.043 7.291 1.654 1.00 0.00 H new ATOM 0 HE ARG A 9 20.744 6.377 2.748 1.00 0.00 H new ATOM 0 HH11 ARG A 9 22.245 7.446 1.146 1.00 0.00 H new ATOM 0 HH12 ARG A 9 21.818 7.197 -0.550 1.00 0.00 H new ATOM 0 HH21 ARG A 9 18.588 6.070 0.171 1.00 0.00 H new ATOM 0 HH22 ARG A 9 19.766 6.425 -1.097 1.00 0.00 H new ATOM 149 N PRO A 10 20.021 8.529 7.656 1.00 0.00 N ATOM 150 CA PRO A 10 19.862 8.856 9.095 1.00 0.00 C ATOM 151 C PRO A 10 18.508 9.546 9.341 1.00 0.00 C ATOM 152 O PRO A 10 18.047 9.648 10.460 1.00 0.00 O ATOM 153 CB PRO A 10 21.071 9.751 9.389 1.00 0.00 C ATOM 154 CG PRO A 10 21.472 10.273 8.050 1.00 0.00 C ATOM 155 CD PRO A 10 21.233 9.128 7.101 1.00 0.00 C ATOM 0 HA PRO A 10 19.844 7.989 9.755 1.00 0.00 H new ATOM 0 HB2 PRO A 10 20.811 10.561 10.071 1.00 0.00 H new ATOM 0 HB3 PRO A 10 21.879 9.188 9.856 1.00 0.00 H new ATOM 0 HG2 PRO A 10 20.881 11.146 7.773 1.00 0.00 H new ATOM 0 HG3 PRO A 10 22.518 10.581 8.043 1.00 0.00 H new ATOM 0 HD2 PRO A 10 21.088 9.470 6.076 1.00 0.00 H new ATOM 0 HD3 PRO A 10 22.067 8.426 7.088 1.00 0.00 H new ATOM 163 N ARG A 11 17.851 9.975 8.291 1.00 0.00 N ATOM 164 CA ARG A 11 16.508 10.605 8.434 1.00 0.00 C ATOM 165 C ARG A 11 15.431 9.518 8.452 1.00 0.00 C ATOM 166 O ARG A 11 14.360 9.679 9.001 1.00 0.00 O ATOM 167 CB ARG A 11 16.370 11.504 7.205 1.00 0.00 C ATOM 168 CG ARG A 11 17.447 12.590 7.244 1.00 0.00 C ATOM 169 CD ARG A 11 17.205 13.514 8.439 1.00 0.00 C ATOM 170 NE ARG A 11 16.598 14.740 7.856 1.00 0.00 N ATOM 171 CZ ARG A 11 17.359 15.745 7.521 1.00 0.00 C ATOM 172 NH1 ARG A 11 17.381 16.163 6.285 1.00 0.00 N ATOM 173 NH2 ARG A 11 18.099 16.330 8.422 1.00 0.00 N ATOM 0 H ARG A 11 18.194 9.913 7.333 1.00 0.00 H new ATOM 0 HA ARG A 11 16.397 11.172 9.358 1.00 0.00 H new ATOM 0 HB2 ARG A 11 16.468 10.912 6.295 1.00 0.00 H new ATOM 0 HB3 ARG A 11 15.380 11.959 7.184 1.00 0.00 H new ATOM 0 HG2 ARG A 11 18.434 12.134 7.319 1.00 0.00 H new ATOM 0 HG3 ARG A 11 17.431 13.165 6.318 1.00 0.00 H new ATOM 0 HD2 ARG A 11 16.539 13.052 9.168 1.00 0.00 H new ATOM 0 HD3 ARG A 11 18.136 13.742 8.957 1.00 0.00 H new ATOM 0 HE ARG A 11 15.589 14.795 7.718 1.00 0.00 H new ATOM 0 HH11 ARG A 11 16.803 15.704 5.581 1.00 0.00 H new ATOM 0 HH12 ARG A 11 17.976 16.949 6.023 1.00 0.00 H new ATOM 0 HH21 ARG A 11 18.082 16.001 9.387 1.00 0.00 H new ATOM 0 HH22 ARG A 11 18.694 17.116 8.161 1.00 0.00 H new ATOM 187 N PHE A 12 15.727 8.422 7.828 1.00 0.00 N ATOM 188 CA PHE A 12 14.775 7.277 7.738 1.00 0.00 C ATOM 189 C PHE A 12 15.535 6.143 7.084 1.00 0.00 C ATOM 190 O PHE A 12 16.516 6.387 6.410 1.00 0.00 O ATOM 191 CB PHE A 12 13.695 7.748 6.790 1.00 0.00 C ATOM 192 CG PHE A 12 14.408 8.180 5.548 1.00 0.00 C ATOM 193 CD1 PHE A 12 14.717 7.249 4.554 1.00 0.00 C ATOM 194 CD2 PHE A 12 14.800 9.502 5.424 1.00 0.00 C ATOM 195 CE1 PHE A 12 15.415 7.659 3.419 1.00 0.00 C ATOM 196 CE2 PHE A 12 15.498 9.923 4.296 1.00 0.00 C ATOM 197 CZ PHE A 12 15.807 9.001 3.284 1.00 0.00 C ATOM 0 H PHE A 12 16.618 8.261 7.359 1.00 0.00 H new ATOM 0 HA PHE A 12 14.366 6.960 8.697 1.00 0.00 H new ATOM 0 HB2 PHE A 12 12.985 6.949 6.576 1.00 0.00 H new ATOM 0 HB3 PHE A 12 13.127 8.572 7.222 1.00 0.00 H new ATOM 0 HD1 PHE A 12 14.417 6.217 4.664 1.00 0.00 H new ATOM 0 HD2 PHE A 12 14.563 10.209 6.205 1.00 0.00 H new ATOM 0 HE1 PHE A 12 15.654 6.945 2.644 1.00 0.00 H new ATOM 0 HE2 PHE A 12 15.801 10.955 4.200 1.00 0.00 H new ATOM 0 HZ PHE A 12 16.345 9.322 2.404 1.00 0.00 H new ATOM 207 N CYS A 13 15.131 4.926 7.213 1.00 0.00 N ATOM 208 CA CYS A 13 15.917 3.893 6.519 1.00 0.00 C ATOM 209 C CYS A 13 15.197 2.544 6.575 1.00 0.00 C ATOM 210 O CYS A 13 14.778 2.094 7.623 1.00 0.00 O ATOM 211 CB CYS A 13 17.244 3.887 7.283 1.00 0.00 C ATOM 212 SG CYS A 13 18.076 2.281 7.149 1.00 0.00 S ATOM 0 H CYS A 13 14.322 4.608 7.747 1.00 0.00 H new ATOM 0 HA CYS A 13 16.063 4.087 5.456 1.00 0.00 H new ATOM 0 HB2 CYS A 13 17.894 4.669 6.892 1.00 0.00 H new ATOM 0 HB3 CYS A 13 17.063 4.118 8.333 1.00 0.00 H new ATOM 217 N VAL A 14 15.045 1.909 5.447 1.00 0.00 N ATOM 218 CA VAL A 14 14.342 0.599 5.411 1.00 0.00 C ATOM 219 C VAL A 14 14.647 -0.123 4.094 1.00 0.00 C ATOM 220 O VAL A 14 14.972 0.490 3.094 1.00 0.00 O ATOM 221 CB VAL A 14 12.859 0.962 5.522 1.00 0.00 C ATOM 222 CG1 VAL A 14 12.000 -0.037 4.739 1.00 0.00 C ATOM 223 CG2 VAL A 14 12.443 0.942 6.993 1.00 0.00 C ATOM 0 H VAL A 14 15.380 2.244 4.544 1.00 0.00 H new ATOM 0 HA VAL A 14 14.652 -0.077 6.208 1.00 0.00 H new ATOM 0 HB VAL A 14 12.709 1.957 5.104 1.00 0.00 H new ATOM 0 HG11 VAL A 14 10.949 0.237 4.830 1.00 0.00 H new ATOM 0 HG12 VAL A 14 12.290 -0.021 3.688 1.00 0.00 H new ATOM 0 HG13 VAL A 14 12.149 -1.039 5.141 1.00 0.00 H new ATOM 0 HG21 VAL A 14 11.387 1.200 7.076 1.00 0.00 H new ATOM 0 HG22 VAL A 14 12.606 -0.054 7.404 1.00 0.00 H new ATOM 0 HG23 VAL A 14 13.038 1.666 7.549 1.00 0.00 H new ATOM 233 N CYS A 15 14.540 -1.421 4.095 1.00 0.00 N ATOM 234 CA CYS A 15 14.817 -2.195 2.850 1.00 0.00 C ATOM 235 C CYS A 15 13.766 -3.293 2.655 1.00 0.00 C ATOM 236 O CYS A 15 13.639 -4.200 3.456 1.00 0.00 O ATOM 237 CB CYS A 15 16.204 -2.809 3.056 1.00 0.00 C ATOM 238 SG CYS A 15 17.474 -1.571 2.685 1.00 0.00 S ATOM 0 H CYS A 15 14.273 -1.982 4.904 1.00 0.00 H new ATOM 0 HA CYS A 15 14.781 -1.564 1.962 1.00 0.00 H new ATOM 0 HB2 CYS A 15 16.310 -3.158 4.083 1.00 0.00 H new ATOM 0 HB3 CYS A 15 16.328 -3.678 2.410 1.00 0.00 H new ATOM 243 N VAL A 16 13.022 -3.215 1.585 1.00 0.00 N ATOM 244 CA VAL A 16 11.977 -4.239 1.298 1.00 0.00 C ATOM 245 C VAL A 16 11.757 -4.313 -0.200 1.00 0.00 C ATOM 246 O VAL A 16 11.411 -3.340 -0.840 1.00 0.00 O ATOM 247 CB VAL A 16 10.711 -3.757 2.016 1.00 0.00 C ATOM 248 CG1 VAL A 16 9.563 -4.734 1.750 1.00 0.00 C ATOM 249 CG2 VAL A 16 10.968 -3.684 3.523 1.00 0.00 C ATOM 0 H VAL A 16 13.095 -2.474 0.888 1.00 0.00 H new ATOM 0 HA VAL A 16 12.259 -5.235 1.640 1.00 0.00 H new ATOM 0 HB VAL A 16 10.445 -2.768 1.642 1.00 0.00 H new ATOM 0 HG11 VAL A 16 8.665 -4.388 2.262 1.00 0.00 H new ATOM 0 HG12 VAL A 16 9.372 -4.788 0.678 1.00 0.00 H new ATOM 0 HG13 VAL A 16 9.834 -5.723 2.120 1.00 0.00 H new ATOM 0 HG21 VAL A 16 10.066 -3.341 4.030 1.00 0.00 H new ATOM 0 HG22 VAL A 16 11.239 -4.672 3.894 1.00 0.00 H new ATOM 0 HG23 VAL A 16 11.782 -2.987 3.720 1.00 0.00 H new ATOM 259 N GLY A 17 11.959 -5.464 -0.763 1.00 0.00 N ATOM 260 CA GLY A 17 11.766 -5.610 -2.214 1.00 0.00 C ATOM 261 C GLY A 17 11.778 -7.076 -2.550 1.00 0.00 C ATOM 262 O GLY A 17 12.811 -7.717 -2.529 1.00 0.00 O ATOM 0 H GLY A 17 12.251 -6.310 -0.274 1.00 0.00 H new ATOM 0 HA2 GLY A 17 10.821 -5.159 -2.518 1.00 0.00 H new ATOM 0 HA3 GLY A 17 12.556 -5.090 -2.756 1.00 0.00 H new ATOM 266 N ARG A 18 10.646 -7.624 -2.849 1.00 0.00 N ATOM 267 CA ARG A 18 10.628 -9.059 -3.168 1.00 0.00 C ATOM 268 C ARG A 18 9.294 -9.467 -3.804 1.00 0.00 C ATOM 269 O ARG A 18 9.021 -10.655 -3.848 1.00 0.00 O ATOM 270 CB ARG A 18 10.873 -9.751 -1.820 1.00 0.00 C ATOM 271 CG ARG A 18 9.563 -9.913 -1.040 1.00 0.00 C ATOM 272 CD ARG A 18 8.875 -8.555 -0.870 1.00 0.00 C ATOM 273 NE ARG A 18 9.910 -7.662 -0.276 1.00 0.00 N ATOM 274 CZ ARG A 18 10.424 -7.939 0.896 1.00 0.00 C ATOM 275 NH1 ARG A 18 11.704 -8.166 1.015 1.00 0.00 N ATOM 276 NH2 ARG A 18 9.653 -7.987 1.948 1.00 0.00 N ATOM 277 OXT ARG A 18 8.571 -8.585 -4.236 1.00 0.00 O ATOM 0 H ARG A 18 9.745 -7.147 -2.886 1.00 0.00 H new ATOM 0 HA ARG A 18 11.382 -9.339 -3.903 1.00 0.00 H new ATOM 0 HB2 ARG A 18 11.325 -10.729 -1.986 1.00 0.00 H new ATOM 0 HB3 ARG A 18 11.581 -9.168 -1.231 1.00 0.00 H new ATOM 0 HG2 ARG A 18 8.901 -10.601 -1.566 1.00 0.00 H new ATOM 0 HG3 ARG A 18 9.765 -10.351 -0.063 1.00 0.00 H new ATOM 0 HD2 ARG A 18 8.525 -8.169 -1.827 1.00 0.00 H new ATOM 0 HD3 ARG A 18 8.004 -8.634 -0.220 1.00 0.00 H new ATOM 0 HE ARG A 18 10.219 -6.833 -0.784 1.00 0.00 H new ATOM 0 HH11 ARG A 18 12.307 -8.128 0.193 1.00 0.00 H new ATOM 0 HH12 ARG A 18 12.101 -8.381 1.930 1.00 0.00 H new ATOM 0 HH21 ARG A 18 8.653 -7.809 1.856 1.00 0.00 H new ATOM 0 HH22 ARG A 18 10.051 -8.203 2.862 1.00 0.00 H new TER 291 ARG A 18