USER MOD reduce.3.24.130724 H: found=0, std=0, add=146, rem=0, adj=1 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 TYR OH : rot 180:sc= -0.973 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 12.777 -6.493 -11.484 1.00 0.00 N ATOM 2 CA ARG A 1 11.845 -7.535 -10.963 1.00 0.00 C ATOM 3 C ARG A 1 10.559 -6.882 -10.441 1.00 0.00 C ATOM 4 O ARG A 1 10.169 -5.821 -10.885 1.00 0.00 O ATOM 5 CB ARG A 1 12.610 -8.214 -9.825 1.00 0.00 C ATOM 6 CG ARG A 1 12.361 -9.724 -9.870 1.00 0.00 C ATOM 7 CD ARG A 1 13.471 -10.453 -9.107 1.00 0.00 C ATOM 8 NE ARG A 1 14.095 -11.363 -10.106 1.00 0.00 N ATOM 9 CZ ARG A 1 14.580 -12.514 -9.727 1.00 0.00 C ATOM 10 NH1 ARG A 1 15.791 -12.859 -10.073 1.00 0.00 N ATOM 11 NH2 ARG A 1 13.854 -13.321 -9.002 1.00 0.00 N ATOM 0 H1 ARG A 1 13.644 -6.947 -11.835 1.00 0.00 H new ATOM 0 H2 ARG A 1 12.319 -5.975 -12.261 1.00 0.00 H new ATOM 0 H3 ARG A 1 13.018 -5.830 -10.720 1.00 0.00 H new ATOM 0 HA ARG A 1 11.545 -8.247 -11.732 1.00 0.00 H new ATOM 0 HB2 ARG A 1 13.676 -8.008 -9.916 1.00 0.00 H new ATOM 0 HB3 ARG A 1 12.288 -7.810 -8.865 1.00 0.00 H new ATOM 0 HG2 ARG A 1 11.391 -9.956 -9.430 1.00 0.00 H new ATOM 0 HG3 ARG A 1 12.332 -10.067 -10.904 1.00 0.00 H new ATOM 0 HD2 ARG A 1 14.200 -9.750 -8.705 1.00 0.00 H new ATOM 0 HD3 ARG A 1 13.068 -11.012 -8.263 1.00 0.00 H new ATOM 0 HE ARG A 1 14.144 -11.087 -11.087 1.00 0.00 H new ATOM 0 HH11 ARG A 1 16.359 -12.229 -10.640 1.00 0.00 H new ATOM 0 HH12 ARG A 1 16.169 -13.759 -9.776 1.00 0.00 H new ATOM 0 HH21 ARG A 1 12.908 -13.052 -8.732 1.00 0.00 H new ATOM 0 HH22 ARG A 1 14.233 -14.221 -8.706 1.00 0.00 H new ATOM 27 N GLY A 2 9.898 -7.512 -9.505 1.00 0.00 N ATOM 28 CA GLY A 2 8.638 -6.934 -8.958 1.00 0.00 C ATOM 29 C GLY A 2 8.927 -5.585 -8.296 1.00 0.00 C ATOM 30 O GLY A 2 8.279 -4.595 -8.575 1.00 0.00 O ATOM 0 H GLY A 2 10.178 -8.403 -9.096 1.00 0.00 H new ATOM 0 HA2 GLY A 2 7.909 -6.807 -9.758 1.00 0.00 H new ATOM 0 HA3 GLY A 2 8.199 -7.618 -8.232 1.00 0.00 H new ATOM 34 N GLY A 3 9.894 -5.537 -7.416 1.00 0.00 N ATOM 35 CA GLY A 3 10.219 -4.252 -6.736 1.00 0.00 C ATOM 36 C GLY A 3 11.371 -4.450 -5.787 1.00 0.00 C ATOM 37 O GLY A 3 11.360 -5.335 -4.952 1.00 0.00 O ATOM 0 H GLY A 3 10.471 -6.332 -7.141 1.00 0.00 H new ATOM 0 HA2 GLY A 3 10.473 -3.493 -7.476 1.00 0.00 H new ATOM 0 HA3 GLY A 3 9.347 -3.888 -6.192 1.00 0.00 H new ATOM 41 N ARG A 4 12.353 -3.603 -5.872 1.00 0.00 N ATOM 42 CA ARG A 4 13.472 -3.720 -4.939 1.00 0.00 C ATOM 43 C ARG A 4 13.685 -2.359 -4.307 1.00 0.00 C ATOM 44 O ARG A 4 14.197 -1.444 -4.922 1.00 0.00 O ATOM 45 CB ARG A 4 14.696 -4.124 -5.766 1.00 0.00 C ATOM 46 CG ARG A 4 14.399 -5.397 -6.577 1.00 0.00 C ATOM 47 CD ARG A 4 13.609 -5.072 -7.859 1.00 0.00 C ATOM 48 NE ARG A 4 13.976 -3.675 -8.240 1.00 0.00 N ATOM 49 CZ ARG A 4 14.822 -3.464 -9.210 1.00 0.00 C ATOM 50 NH1 ARG A 4 14.419 -2.899 -10.315 1.00 0.00 N ATOM 51 NH2 ARG A 4 16.071 -3.816 -9.075 1.00 0.00 N ATOM 0 H ARG A 4 12.419 -2.842 -6.548 1.00 0.00 H new ATOM 0 HA ARG A 4 13.293 -4.456 -4.155 1.00 0.00 H new ATOM 0 HB2 ARG A 4 14.972 -3.312 -6.439 1.00 0.00 H new ATOM 0 HB3 ARG A 4 15.547 -4.295 -5.107 1.00 0.00 H new ATOM 0 HG2 ARG A 4 15.335 -5.890 -6.839 1.00 0.00 H new ATOM 0 HG3 ARG A 4 13.830 -6.097 -5.964 1.00 0.00 H new ATOM 0 HD2 ARG A 4 13.860 -5.771 -8.657 1.00 0.00 H new ATOM 0 HD3 ARG A 4 12.536 -5.158 -7.686 1.00 0.00 H new ATOM 0 HE ARG A 4 13.565 -2.886 -7.741 1.00 0.00 H new ATOM 0 HH11 ARG A 4 13.443 -2.623 -10.420 1.00 0.00 H new ATOM 0 HH12 ARG A 4 15.080 -2.734 -11.074 1.00 0.00 H new ATOM 0 HH21 ARG A 4 16.386 -4.256 -8.211 1.00 0.00 H new ATOM 0 HH22 ARG A 4 16.732 -3.651 -9.834 1.00 0.00 H new ATOM 65 N LEU A 5 13.288 -2.219 -3.087 1.00 0.00 N ATOM 66 CA LEU A 5 13.452 -0.926 -2.402 1.00 0.00 C ATOM 67 C LEU A 5 14.416 -1.105 -1.244 1.00 0.00 C ATOM 68 O LEU A 5 14.133 -1.770 -0.272 1.00 0.00 O ATOM 69 CB LEU A 5 12.047 -0.557 -1.909 1.00 0.00 C ATOM 70 CG LEU A 5 11.070 -0.463 -3.096 1.00 0.00 C ATOM 71 CD1 LEU A 5 11.714 0.316 -4.245 1.00 0.00 C ATOM 72 CD2 LEU A 5 10.700 -1.868 -3.586 1.00 0.00 C ATOM 0 H LEU A 5 12.852 -2.953 -2.529 1.00 0.00 H new ATOM 0 HA LEU A 5 13.858 -0.144 -3.043 1.00 0.00 H new ATOM 0 HB2 LEU A 5 11.696 -1.305 -1.199 1.00 0.00 H new ATOM 0 HB3 LEU A 5 12.079 0.395 -1.379 1.00 0.00 H new ATOM 0 HG LEU A 5 10.170 0.055 -2.765 1.00 0.00 H new ATOM 0 HD11 LEU A 5 11.016 0.377 -5.080 1.00 0.00 H new ATOM 0 HD12 LEU A 5 11.965 1.322 -3.907 1.00 0.00 H new ATOM 0 HD13 LEU A 5 12.621 -0.195 -4.568 1.00 0.00 H new ATOM 0 HD21 LEU A 5 10.009 -1.790 -4.425 1.00 0.00 H new ATOM 0 HD22 LEU A 5 11.601 -2.391 -3.905 1.00 0.00 H new ATOM 0 HD23 LEU A 5 10.226 -2.423 -2.776 1.00 0.00 H new ATOM 84 N CYS A 6 15.557 -0.512 -1.356 1.00 0.00 N ATOM 85 CA CYS A 6 16.577 -0.632 -0.273 1.00 0.00 C ATOM 86 C CYS A 6 17.401 0.638 -0.186 1.00 0.00 C ATOM 87 O CYS A 6 18.019 1.072 -1.138 1.00 0.00 O ATOM 88 CB CYS A 6 17.448 -1.828 -0.655 1.00 0.00 C ATOM 89 SG CYS A 6 18.155 -2.558 0.844 1.00 0.00 S ATOM 0 H CYS A 6 15.839 0.058 -2.154 1.00 0.00 H new ATOM 0 HA CYS A 6 16.119 -0.776 0.705 1.00 0.00 H new ATOM 0 HB2 CYS A 6 16.853 -2.570 -1.189 1.00 0.00 H new ATOM 0 HB3 CYS A 6 18.244 -1.512 -1.329 1.00 0.00 H new ATOM 94 N TYR A 7 17.381 1.244 0.958 1.00 0.00 N ATOM 95 CA TYR A 7 18.116 2.504 1.163 1.00 0.00 C ATOM 96 C TYR A 7 18.156 2.787 2.641 1.00 0.00 C ATOM 97 O TYR A 7 17.380 2.266 3.422 1.00 0.00 O ATOM 98 CB TYR A 7 17.311 3.574 0.456 1.00 0.00 C ATOM 99 CG TYR A 7 15.932 3.140 0.431 1.00 0.00 C ATOM 100 CD1 TYR A 7 15.394 2.762 -0.768 1.00 0.00 C ATOM 101 CD2 TYR A 7 15.215 3.104 1.605 1.00 0.00 C ATOM 102 CE1 TYR A 7 14.090 2.330 -0.826 1.00 0.00 C ATOM 103 CE2 TYR A 7 13.906 2.676 1.579 1.00 0.00 C ATOM 104 CZ TYR A 7 13.322 2.282 0.356 1.00 0.00 C ATOM 105 OH TYR A 7 12.011 1.851 0.316 1.00 0.00 O ATOM 0 H TYR A 7 16.873 0.909 1.777 1.00 0.00 H new ATOM 0 HA TYR A 7 19.136 2.464 0.781 1.00 0.00 H new ATOM 0 HB2 TYR A 7 17.403 4.528 0.976 1.00 0.00 H new ATOM 0 HB3 TYR A 7 17.683 3.726 -0.557 1.00 0.00 H new ATOM 0 HD1 TYR A 7 15.992 2.803 -1.667 1.00 0.00 H new ATOM 0 HD2 TYR A 7 15.673 3.407 2.535 1.00 0.00 H new ATOM 0 HE1 TYR A 7 13.657 2.030 -1.769 1.00 0.00 H new ATOM 0 HE2 TYR A 7 13.329 2.642 2.491 1.00 0.00 H new ATOM 0 HH TYR A 7 11.630 1.879 1.218 1.00 0.00 H new ATOM 115 N CYS A 8 19.058 3.593 3.019 1.00 0.00 N ATOM 116 CA CYS A 8 19.198 3.929 4.453 1.00 0.00 C ATOM 117 C CYS A 8 19.740 5.344 4.649 1.00 0.00 C ATOM 118 O CYS A 8 20.825 5.693 4.227 1.00 0.00 O ATOM 119 CB CYS A 8 20.163 2.888 4.969 1.00 0.00 C ATOM 120 SG CYS A 8 20.065 2.804 6.773 1.00 0.00 S ATOM 0 H CYS A 8 19.726 4.051 2.399 1.00 0.00 H new ATOM 0 HA CYS A 8 18.245 3.919 4.982 1.00 0.00 H new ATOM 0 HB2 CYS A 8 19.928 1.915 4.537 1.00 0.00 H new ATOM 0 HB3 CYS A 8 21.179 3.136 4.662 1.00 0.00 H new ATOM 125 N ARG A 9 18.952 6.145 5.288 1.00 0.00 N ATOM 126 CA ARG A 9 19.299 7.562 5.563 1.00 0.00 C ATOM 127 C ARG A 9 19.094 7.852 7.053 1.00 0.00 C ATOM 128 O ARG A 9 18.113 7.428 7.625 1.00 0.00 O ATOM 129 CB ARG A 9 18.317 8.368 4.723 1.00 0.00 C ATOM 130 CG ARG A 9 18.829 8.448 3.288 1.00 0.00 C ATOM 131 CD ARG A 9 18.494 7.154 2.540 1.00 0.00 C ATOM 132 NE ARG A 9 19.807 6.645 2.054 1.00 0.00 N ATOM 133 CZ ARG A 9 19.945 6.265 0.811 1.00 0.00 C ATOM 134 NH1 ARG A 9 20.658 5.209 0.527 1.00 0.00 N ATOM 135 NH2 ARG A 9 19.374 6.942 -0.148 1.00 0.00 N ATOM 0 H ARG A 9 18.040 5.866 5.648 1.00 0.00 H new ATOM 0 HA ARG A 9 20.334 7.803 5.322 1.00 0.00 H new ATOM 0 HB2 ARG A 9 17.333 7.900 4.745 1.00 0.00 H new ATOM 0 HB3 ARG A 9 18.203 9.370 5.137 1.00 0.00 H new ATOM 0 HG2 ARG A 9 18.377 9.299 2.779 1.00 0.00 H new ATOM 0 HG3 ARG A 9 19.907 8.610 3.286 1.00 0.00 H new ATOM 0 HD2 ARG A 9 18.008 6.432 3.196 1.00 0.00 H new ATOM 0 HD3 ARG A 9 17.811 7.341 1.711 1.00 0.00 H new ATOM 0 HE ARG A 9 20.600 6.593 2.693 1.00 0.00 H new ATOM 0 HH11 ARG A 9 21.107 4.681 1.275 1.00 0.00 H new ATOM 0 HH12 ARG A 9 20.766 4.912 -0.443 1.00 0.00 H new ATOM 0 HH21 ARG A 9 18.819 7.769 0.072 1.00 0.00 H new ATOM 0 HH22 ARG A 9 19.483 6.644 -1.117 1.00 0.00 H new ATOM 149 N PRO A 10 20.018 8.548 7.658 1.00 0.00 N ATOM 150 CA PRO A 10 19.892 8.852 9.105 1.00 0.00 C ATOM 151 C PRO A 10 18.535 9.515 9.395 1.00 0.00 C ATOM 152 O PRO A 10 18.071 9.536 10.518 1.00 0.00 O ATOM 153 CB PRO A 10 21.095 9.761 9.381 1.00 0.00 C ATOM 154 CG PRO A 10 21.453 10.304 8.038 1.00 0.00 C ATOM 155 CD PRO A 10 21.214 9.161 7.085 1.00 0.00 C ATOM 0 HA PRO A 10 19.906 7.976 9.753 1.00 0.00 H new ATOM 0 HB2 PRO A 10 20.841 10.559 10.079 1.00 0.00 H new ATOM 0 HB3 PRO A 10 21.923 9.205 9.820 1.00 0.00 H new ATOM 0 HG2 PRO A 10 20.838 11.167 7.783 1.00 0.00 H new ATOM 0 HG3 PRO A 10 22.492 10.633 8.008 1.00 0.00 H new ATOM 0 HD2 PRO A 10 21.049 9.506 6.064 1.00 0.00 H new ATOM 0 HD3 PRO A 10 22.056 8.469 7.056 1.00 0.00 H new ATOM 163 N ARG A 11 17.876 10.010 8.376 1.00 0.00 N ATOM 164 CA ARG A 11 16.529 10.620 8.564 1.00 0.00 C ATOM 165 C ARG A 11 15.471 9.517 8.618 1.00 0.00 C ATOM 166 O ARG A 11 14.423 9.655 9.218 1.00 0.00 O ATOM 167 CB ARG A 11 16.336 11.506 7.337 1.00 0.00 C ATOM 168 CG ARG A 11 17.290 12.697 7.421 1.00 0.00 C ATOM 169 CD ARG A 11 17.202 13.507 6.129 1.00 0.00 C ATOM 170 NE ARG A 11 15.963 14.319 6.275 1.00 0.00 N ATOM 171 CZ ARG A 11 15.871 15.481 5.690 1.00 0.00 C ATOM 172 NH1 ARG A 11 15.757 16.564 6.409 1.00 0.00 N ATOM 173 NH2 ARG A 11 15.894 15.561 4.389 1.00 0.00 N ATOM 0 H ARG A 11 18.219 10.016 7.415 1.00 0.00 H new ATOM 0 HA ARG A 11 16.441 11.189 9.490 1.00 0.00 H new ATOM 0 HB2 ARG A 11 16.527 10.935 6.428 1.00 0.00 H new ATOM 0 HB3 ARG A 11 15.304 11.854 7.284 1.00 0.00 H new ATOM 0 HG2 ARG A 11 17.033 13.324 8.275 1.00 0.00 H new ATOM 0 HG3 ARG A 11 18.311 12.349 7.577 1.00 0.00 H new ATOM 0 HD2 ARG A 11 18.078 14.142 5.999 1.00 0.00 H new ATOM 0 HD3 ARG A 11 17.148 12.856 5.256 1.00 0.00 H new ATOM 0 HE ARG A 11 15.185 13.966 6.833 1.00 0.00 H new ATOM 0 HH11 ARG A 11 15.740 16.501 7.427 1.00 0.00 H new ATOM 0 HH12 ARG A 11 15.685 17.474 5.953 1.00 0.00 H new ATOM 0 HH21 ARG A 11 15.984 14.714 3.827 1.00 0.00 H new ATOM 0 HH22 ARG A 11 15.822 16.470 3.933 1.00 0.00 H new ATOM 187 N PHE A 12 15.751 8.437 7.963 1.00 0.00 N ATOM 188 CA PHE A 12 14.811 7.281 7.896 1.00 0.00 C ATOM 189 C PHE A 12 15.557 6.166 7.196 1.00 0.00 C ATOM 190 O PHE A 12 16.501 6.433 6.478 1.00 0.00 O ATOM 191 CB PHE A 12 13.690 7.754 6.996 1.00 0.00 C ATOM 192 CG PHE A 12 14.351 8.215 5.736 1.00 0.00 C ATOM 193 CD1 PHE A 12 14.731 9.542 5.621 1.00 0.00 C ATOM 194 CD2 PHE A 12 14.626 7.305 4.713 1.00 0.00 C ATOM 195 CE1 PHE A 12 15.383 9.987 4.474 1.00 0.00 C ATOM 196 CE2 PHE A 12 15.277 7.740 3.560 1.00 0.00 C ATOM 197 CZ PHE A 12 15.656 9.086 3.434 1.00 0.00 C ATOM 0 H PHE A 12 16.622 8.296 7.451 1.00 0.00 H new ATOM 0 HA PHE A 12 14.444 6.945 8.866 1.00 0.00 H new ATOM 0 HB2 PHE A 12 12.983 6.949 6.795 1.00 0.00 H new ATOM 0 HB3 PHE A 12 13.128 8.563 7.462 1.00 0.00 H new ATOM 0 HD1 PHE A 12 14.521 10.234 6.423 1.00 0.00 H new ATOM 0 HD2 PHE A 12 14.336 6.270 4.815 1.00 0.00 H new ATOM 0 HE1 PHE A 12 15.678 11.022 4.385 1.00 0.00 H new ATOM 0 HE2 PHE A 12 15.490 7.042 2.764 1.00 0.00 H new ATOM 0 HZ PHE A 12 16.156 9.427 2.539 1.00 0.00 H new ATOM 207 N CYS A 13 15.179 4.942 7.328 1.00 0.00 N ATOM 208 CA CYS A 13 15.948 3.932 6.585 1.00 0.00 C ATOM 209 C CYS A 13 15.252 2.573 6.649 1.00 0.00 C ATOM 210 O CYS A 13 14.856 2.113 7.701 1.00 0.00 O ATOM 211 CB CYS A 13 17.308 3.934 7.290 1.00 0.00 C ATOM 212 SG CYS A 13 18.136 2.328 7.134 1.00 0.00 S ATOM 0 H CYS A 13 14.401 4.604 7.895 1.00 0.00 H new ATOM 0 HA CYS A 13 16.044 4.145 5.520 1.00 0.00 H new ATOM 0 HB2 CYS A 13 17.939 4.714 6.864 1.00 0.00 H new ATOM 0 HB3 CYS A 13 17.173 4.174 8.344 1.00 0.00 H new ATOM 217 N VAL A 14 15.094 1.941 5.522 1.00 0.00 N ATOM 218 CA VAL A 14 14.413 0.620 5.493 1.00 0.00 C ATOM 219 C VAL A 14 14.697 -0.092 4.165 1.00 0.00 C ATOM 220 O VAL A 14 15.008 0.525 3.161 1.00 0.00 O ATOM 221 CB VAL A 14 12.927 0.956 5.645 1.00 0.00 C ATOM 222 CG1 VAL A 14 12.069 -0.016 4.828 1.00 0.00 C ATOM 223 CG2 VAL A 14 12.537 0.859 7.121 1.00 0.00 C ATOM 0 H VAL A 14 15.409 2.285 4.615 1.00 0.00 H new ATOM 0 HA VAL A 14 14.756 -0.055 6.277 1.00 0.00 H new ATOM 0 HB VAL A 14 12.755 1.968 5.278 1.00 0.00 H new ATOM 0 HG11 VAL A 14 11.016 0.239 4.949 1.00 0.00 H new ATOM 0 HG12 VAL A 14 12.341 0.055 3.775 1.00 0.00 H new ATOM 0 HG13 VAL A 14 12.239 -1.034 5.179 1.00 0.00 H new ATOM 0 HG21 VAL A 14 11.479 1.097 7.234 1.00 0.00 H new ATOM 0 HG22 VAL A 14 12.721 -0.153 7.480 1.00 0.00 H new ATOM 0 HG23 VAL A 14 13.132 1.564 7.702 1.00 0.00 H new ATOM 233 N CYS A 15 14.588 -1.390 4.164 1.00 0.00 N ATOM 234 CA CYS A 15 14.838 -2.165 2.916 1.00 0.00 C ATOM 235 C CYS A 15 13.729 -3.196 2.699 1.00 0.00 C ATOM 236 O CYS A 15 13.375 -3.947 3.587 1.00 0.00 O ATOM 237 CB CYS A 15 16.179 -2.861 3.124 1.00 0.00 C ATOM 238 SG CYS A 15 16.666 -3.700 1.594 1.00 0.00 S ATOM 0 H CYS A 15 14.335 -1.951 4.977 1.00 0.00 H new ATOM 0 HA CYS A 15 14.852 -1.520 2.037 1.00 0.00 H new ATOM 0 HB2 CYS A 15 16.938 -2.133 3.410 1.00 0.00 H new ATOM 0 HB3 CYS A 15 16.105 -3.581 3.939 1.00 0.00 H new ATOM 243 N VAL A 16 13.194 -3.231 1.515 1.00 0.00 N ATOM 244 CA VAL A 16 12.109 -4.193 1.180 1.00 0.00 C ATOM 245 C VAL A 16 12.092 -4.413 -0.320 1.00 0.00 C ATOM 246 O VAL A 16 12.062 -3.481 -1.100 1.00 0.00 O ATOM 247 CB VAL A 16 10.806 -3.534 1.649 1.00 0.00 C ATOM 248 CG1 VAL A 16 9.611 -4.381 1.205 1.00 0.00 C ATOM 249 CG2 VAL A 16 10.801 -3.423 3.175 1.00 0.00 C ATOM 0 H VAL A 16 13.469 -2.619 0.746 1.00 0.00 H new ATOM 0 HA VAL A 16 12.246 -5.163 1.658 1.00 0.00 H new ATOM 0 HB VAL A 16 10.734 -2.539 1.210 1.00 0.00 H new ATOM 0 HG11 VAL A 16 8.687 -3.910 1.540 1.00 0.00 H new ATOM 0 HG12 VAL A 16 9.605 -4.460 0.118 1.00 0.00 H new ATOM 0 HG13 VAL A 16 9.689 -5.377 1.641 1.00 0.00 H new ATOM 0 HG21 VAL A 16 9.873 -2.954 3.503 1.00 0.00 H new ATOM 0 HG22 VAL A 16 10.879 -4.418 3.612 1.00 0.00 H new ATOM 0 HG23 VAL A 16 11.648 -2.817 3.499 1.00 0.00 H new ATOM 259 N GLY A 17 12.113 -5.642 -0.728 1.00 0.00 N ATOM 260 CA GLY A 17 12.099 -5.936 -2.169 1.00 0.00 C ATOM 261 C GLY A 17 11.764 -7.390 -2.344 1.00 0.00 C ATOM 262 O GLY A 17 12.572 -8.259 -2.077 1.00 0.00 O ATOM 0 H GLY A 17 12.139 -6.459 -0.117 1.00 0.00 H new ATOM 0 HA2 GLY A 17 11.364 -5.312 -2.678 1.00 0.00 H new ATOM 0 HA3 GLY A 17 13.069 -5.713 -2.613 1.00 0.00 H new ATOM 266 N ARG A 18 10.578 -7.677 -2.773 1.00 0.00 N ATOM 267 CA ARG A 18 10.218 -9.090 -2.938 1.00 0.00 C ATOM 268 C ARG A 18 8.919 -9.243 -3.741 1.00 0.00 C ATOM 269 O ARG A 18 8.402 -8.234 -4.190 1.00 0.00 O ATOM 270 CB ARG A 18 10.095 -9.621 -1.500 1.00 0.00 C ATOM 271 CG ARG A 18 8.755 -9.216 -0.873 1.00 0.00 C ATOM 272 CD ARG A 18 8.975 -8.037 0.069 1.00 0.00 C ATOM 273 NE ARG A 18 9.112 -6.862 -0.832 1.00 0.00 N ATOM 274 CZ ARG A 18 8.075 -6.397 -1.490 1.00 0.00 C ATOM 275 NH1 ARG A 18 8.244 -5.454 -2.376 1.00 0.00 N ATOM 276 NH2 ARG A 18 6.874 -6.865 -1.264 1.00 0.00 N ATOM 277 OXT ARG A 18 8.469 -10.366 -3.894 1.00 0.00 O ATOM 0 H ARG A 18 9.853 -7.001 -3.013 1.00 0.00 H new ATOM 0 HA ARG A 18 10.958 -9.653 -3.508 1.00 0.00 H new ATOM 0 HB2 ARG A 18 10.186 -10.707 -1.501 1.00 0.00 H new ATOM 0 HB3 ARG A 18 10.915 -9.234 -0.895 1.00 0.00 H new ATOM 0 HG2 ARG A 18 8.043 -8.945 -1.652 1.00 0.00 H new ATOM 0 HG3 ARG A 18 8.327 -10.057 -0.328 1.00 0.00 H new ATOM 0 HD2 ARG A 18 8.137 -7.915 0.755 1.00 0.00 H new ATOM 0 HD3 ARG A 18 9.868 -8.177 0.678 1.00 0.00 H new ATOM 0 HE ARG A 18 10.021 -6.412 -0.940 1.00 0.00 H new ATOM 0 HH11 ARG A 18 9.177 -5.083 -2.554 1.00 0.00 H new ATOM 0 HH12 ARG A 18 7.443 -5.088 -2.891 1.00 0.00 H new ATOM 0 HH21 ARG A 18 6.735 -7.599 -0.570 1.00 0.00 H new ATOM 0 HH22 ARG A 18 6.077 -6.495 -1.782 1.00 0.00 H new TER 291 ARG A 18