USER MOD reduce.3.24.130724 H: found=0, std=0, add=141, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 141 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 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 0.774 -11.915 -9.159 1.00 0.00 N ATOM 2 CA ARG A 1 0.326 -10.928 -10.169 1.00 0.00 C ATOM 3 C ARG A 1 -0.698 -9.972 -9.568 1.00 0.00 C ATOM 4 O ARG A 1 -1.789 -10.385 -9.169 1.00 0.00 O ATOM 5 CB ARG A 1 -0.280 -11.639 -11.383 1.00 0.00 C ATOM 6 CG ARG A 1 -0.782 -10.689 -12.462 1.00 0.00 C ATOM 7 CD ARG A 1 0.341 -9.842 -13.036 1.00 0.00 C ATOM 8 NE ARG A 1 1.343 -10.651 -13.726 1.00 0.00 N ATOM 9 CZ ARG A 1 2.549 -10.207 -14.081 1.00 0.00 C ATOM 10 NH1 ARG A 1 2.904 -8.955 -13.825 1.00 0.00 N ATOM 11 NH2 ARG A 1 3.395 -11.013 -14.706 1.00 0.00 N ATOM 0 H1 ARG A 1 1.471 -12.557 -9.587 1.00 0.00 H new ATOM 0 H2 ARG A 1 1.209 -11.417 -8.356 1.00 0.00 H new ATOM 0 H3 ARG A 1 -0.043 -12.464 -8.824 1.00 0.00 H new ATOM 0 HA ARG A 1 1.196 -10.356 -10.491 1.00 0.00 H new ATOM 0 HB2 ARG A 1 0.469 -12.302 -11.815 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -1.107 -12.266 -11.050 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -1.250 -11.263 -13.262 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -1.551 -10.039 -12.045 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -0.075 -9.112 -13.730 1.00 0.00 H new ATOM 0 HD3 ARG A 1 0.819 -9.282 -12.232 1.00 0.00 H new ATOM 0 HE ARG A 1 1.105 -11.617 -13.950 1.00 0.00 H new ATOM 0 HH11 ARG A 1 2.253 -8.326 -13.354 1.00 0.00 H new ATOM 0 HH12 ARG A 1 3.828 -8.621 -14.099 1.00 0.00 H new ATOM 0 HH21 ARG A 1 3.124 -11.974 -14.916 1.00 0.00 H new ATOM 0 HH22 ARG A 1 4.317 -10.673 -14.977 1.00 0.00 H new ATOM 27 N GLY A 2 -0.340 -8.698 -9.509 1.00 0.00 N ATOM 28 CA GLY A 2 -1.238 -7.697 -8.981 1.00 0.00 C ATOM 29 C GLY A 2 -0.495 -6.472 -8.494 1.00 0.00 C ATOM 30 O GLY A 2 -0.329 -5.502 -9.238 1.00 0.00 O ATOM 0 H GLY A 2 0.563 -8.340 -9.820 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -1.951 -7.406 -9.752 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -1.813 -8.123 -8.159 1.00 0.00 H new ATOM 34 N GLY A 3 -0.036 -6.520 -7.254 1.00 0.00 N ATOM 35 CA GLY A 3 0.695 -5.405 -6.689 1.00 0.00 C ATOM 36 C GLY A 3 0.150 -5.006 -5.337 1.00 0.00 C ATOM 37 O GLY A 3 -0.409 -5.839 -4.622 1.00 0.00 O ATOM 0 H GLY A 3 -0.157 -7.314 -6.626 1.00 0.00 H new ATOM 0 HA2 GLY A 3 1.748 -5.671 -6.593 1.00 0.00 H new ATOM 0 HA3 GLY A 3 0.642 -4.554 -7.368 1.00 0.00 H new ATOM 41 N ARG A 4 0.315 -3.740 -4.978 1.00 0.00 N ATOM 42 CA ARG A 4 -0.220 -3.223 -3.726 1.00 0.00 C ATOM 43 C ARG A 4 -0.274 -1.702 -3.743 1.00 0.00 C ATOM 44 O ARG A 4 0.683 -1.035 -4.137 1.00 0.00 O ATOM 45 CB ARG A 4 0.600 -3.716 -2.528 1.00 0.00 C ATOM 46 CG ARG A 4 2.085 -3.394 -2.599 1.00 0.00 C ATOM 47 CD ARG A 4 2.814 -3.951 -1.389 1.00 0.00 C ATOM 48 NE ARG A 4 4.245 -3.656 -1.406 1.00 0.00 N ATOM 49 CZ ARG A 4 5.109 -4.158 -0.524 1.00 0.00 C ATOM 50 NH1 ARG A 4 4.684 -4.993 0.417 1.00 0.00 N ATOM 51 NH2 ARG A 4 6.395 -3.834 -0.583 1.00 0.00 N ATOM 0 H ARG A 4 0.817 -3.051 -5.538 1.00 0.00 H new ATOM 0 HA ARG A 4 -1.237 -3.602 -3.621 1.00 0.00 H new ATOM 0 HB2 ARG A 4 0.190 -3.277 -1.619 1.00 0.00 H new ATOM 0 HB3 ARG A 4 0.480 -4.796 -2.442 1.00 0.00 H new ATOM 0 HG2 ARG A 4 2.510 -3.814 -3.511 1.00 0.00 H new ATOM 0 HG3 ARG A 4 2.226 -2.314 -2.649 1.00 0.00 H new ATOM 0 HD2 ARG A 4 2.373 -3.537 -0.482 1.00 0.00 H new ATOM 0 HD3 ARG A 4 2.671 -5.031 -1.349 1.00 0.00 H new ATOM 0 HE ARG A 4 4.601 -3.033 -2.131 1.00 0.00 H new ATOM 0 HH11 ARG A 4 3.698 -5.249 0.464 1.00 0.00 H new ATOM 0 HH12 ARG A 4 5.344 -5.378 1.093 1.00 0.00 H new ATOM 0 HH21 ARG A 4 6.728 -3.197 -1.307 1.00 0.00 H new ATOM 0 HH22 ARG A 4 7.050 -4.222 0.095 1.00 0.00 H new ATOM 65 N LEU A 5 -1.408 -1.164 -3.327 1.00 0.00 N ATOM 66 CA LEU A 5 -1.601 0.274 -3.268 1.00 0.00 C ATOM 67 C LEU A 5 -1.835 0.696 -1.826 1.00 0.00 C ATOM 68 O LEU A 5 -2.797 0.256 -1.192 1.00 0.00 O ATOM 69 CB LEU A 5 -2.795 0.690 -4.132 1.00 0.00 C ATOM 70 CG LEU A 5 -2.691 0.326 -5.616 1.00 0.00 C ATOM 71 CD1 LEU A 5 -3.983 0.669 -6.341 1.00 0.00 C ATOM 72 CD2 LEU A 5 -1.516 1.044 -6.263 1.00 0.00 C ATOM 0 H LEU A 5 -2.215 -1.708 -3.023 1.00 0.00 H new ATOM 0 HA LEU A 5 -0.707 0.766 -3.651 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -3.695 0.229 -3.725 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -2.924 1.769 -4.048 1.00 0.00 H new ATOM 0 HG LEU A 5 -2.524 -0.748 -5.693 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -3.891 0.404 -7.394 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -4.808 0.112 -5.897 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -4.177 1.738 -6.252 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.459 0.772 -7.317 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -1.654 2.122 -6.173 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -0.592 0.753 -5.763 1.00 0.00 H new ATOM 84 N CYS A 6 -0.964 1.545 -1.309 1.00 0.00 N ATOM 85 CA CYS A 6 -1.056 1.962 0.080 1.00 0.00 C ATOM 86 C CYS A 6 -1.430 3.436 0.161 1.00 0.00 C ATOM 87 O CYS A 6 -0.730 4.297 -0.374 1.00 0.00 O ATOM 88 CB CYS A 6 0.275 1.726 0.805 1.00 0.00 C ATOM 89 SG CYS A 6 0.977 0.047 0.617 1.00 0.00 S ATOM 0 H CYS A 6 -0.188 1.958 -1.827 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.830 1.367 0.565 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.003 2.450 0.439 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.132 1.926 1.867 1.00 0.00 H new ATOM 94 N TYR A 7 -2.542 3.723 0.823 1.00 0.00 N ATOM 95 CA TYR A 7 -3.019 5.088 0.963 1.00 0.00 C ATOM 96 C TYR A 7 -2.931 5.516 2.419 1.00 0.00 C ATOM 97 O TYR A 7 -3.558 4.912 3.286 1.00 0.00 O ATOM 98 CB TYR A 7 -4.475 5.204 0.498 1.00 0.00 C ATOM 99 CG TYR A 7 -4.715 4.781 -0.936 1.00 0.00 C ATOM 100 CD1 TYR A 7 -4.994 3.457 -1.253 1.00 0.00 C ATOM 101 CD2 TYR A 7 -4.677 5.709 -1.969 1.00 0.00 C ATOM 102 CE1 TYR A 7 -5.226 3.071 -2.558 1.00 0.00 C ATOM 103 CE2 TYR A 7 -4.907 5.329 -3.276 1.00 0.00 C ATOM 104 CZ TYR A 7 -5.181 4.011 -3.565 1.00 0.00 C ATOM 105 OH TYR A 7 -5.415 3.630 -4.867 1.00 0.00 O ATOM 0 H TYR A 7 -3.132 3.023 1.273 1.00 0.00 H new ATOM 0 HA TYR A 7 -2.395 5.733 0.345 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -5.101 4.596 1.152 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -4.799 6.238 0.617 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -5.030 2.718 -0.466 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -4.464 6.744 -1.746 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -5.442 2.038 -2.789 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -4.872 6.062 -4.068 1.00 0.00 H new ATOM 0 HH TYR A 7 -5.347 4.412 -5.454 1.00 0.00 H new ATOM 115 N CYS A 8 -2.149 6.544 2.684 1.00 0.00 N ATOM 116 CA CYS A 8 -2.020 7.073 4.030 1.00 0.00 C ATOM 117 C CYS A 8 -2.233 8.577 4.002 1.00 0.00 C ATOM 118 O CYS A 8 -1.505 9.301 3.320 1.00 0.00 O ATOM 119 CB CYS A 8 -0.642 6.723 4.596 1.00 0.00 C ATOM 120 SG CYS A 8 -0.392 7.144 6.354 1.00 0.00 S ATOM 0 H CYS A 8 -1.591 7.032 1.983 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.775 6.627 4.677 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.476 5.653 4.468 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.117 7.236 4.005 1.00 0.00 H new ATOM 125 N ARG A 9 -3.247 9.040 4.717 1.00 0.00 N ATOM 126 CA ARG A 9 -3.610 10.445 4.705 1.00 0.00 C ATOM 127 C ARG A 9 -4.203 10.855 6.048 1.00 0.00 C ATOM 128 O ARG A 9 -5.306 10.438 6.403 1.00 0.00 O ATOM 129 CB ARG A 9 -4.615 10.706 3.580 1.00 0.00 C ATOM 130 CG ARG A 9 -5.021 12.162 3.442 1.00 0.00 C ATOM 131 CD ARG A 9 -6.080 12.342 2.368 1.00 0.00 C ATOM 132 NE ARG A 9 -5.592 11.955 1.045 1.00 0.00 N ATOM 133 CZ ARG A 9 -6.331 11.332 0.126 1.00 0.00 C ATOM 134 NH1 ARG A 9 -7.597 11.020 0.380 1.00 0.00 N ATOM 135 NH2 ARG A 9 -5.801 11.027 -1.049 1.00 0.00 N ATOM 0 H ARG A 9 -3.834 8.459 5.315 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.714 11.041 4.531 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -4.185 10.368 2.637 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -5.507 10.106 3.757 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -5.402 12.527 4.396 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -4.146 12.764 3.197 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -6.956 11.745 2.620 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -6.400 13.384 2.346 1.00 0.00 H new ATOM 0 HE ARG A 9 -4.624 12.176 0.810 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -8.009 11.257 1.282 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -8.157 10.544 -0.327 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -4.830 11.269 -1.249 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -6.363 10.551 -1.754 1.00 0.00 H new ATOM 149 N GLY A 10 -3.462 11.655 6.797 1.00 0.00 N ATOM 150 CA GLY A 10 -3.946 12.126 8.077 1.00 0.00 C ATOM 151 C GLY A 10 -3.991 11.023 9.114 1.00 0.00 C ATOM 152 O GLY A 10 -2.949 10.534 9.552 1.00 0.00 O ATOM 0 H GLY A 10 -2.532 11.987 6.541 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -3.303 12.931 8.433 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -4.944 12.547 7.953 1.00 0.00 H new ATOM 156 N TRP A 11 -5.195 10.617 9.492 1.00 0.00 N ATOM 157 CA TRP A 11 -5.368 9.593 10.512 1.00 0.00 C ATOM 158 C TRP A 11 -5.951 8.317 9.915 1.00 0.00 C ATOM 159 O TRP A 11 -6.293 7.379 10.639 1.00 0.00 O ATOM 160 CB TRP A 11 -6.261 10.109 11.641 1.00 0.00 C ATOM 161 CG TRP A 11 -5.691 11.310 12.332 1.00 0.00 C ATOM 162 CD1 TRP A 11 -6.109 12.603 12.212 1.00 0.00 C ATOM 163 CD2 TRP A 11 -4.584 11.328 13.241 1.00 0.00 C ATOM 164 NE1 TRP A 11 -5.335 13.424 12.994 1.00 0.00 N ATOM 165 CE2 TRP A 11 -4.390 12.665 13.635 1.00 0.00 C ATOM 166 CE3 TRP A 11 -3.740 10.344 13.759 1.00 0.00 C ATOM 167 CZ2 TRP A 11 -3.387 13.042 14.523 1.00 0.00 C ATOM 168 CZ3 TRP A 11 -2.744 10.718 14.640 1.00 0.00 C ATOM 169 CH2 TRP A 11 -2.574 12.057 15.014 1.00 0.00 C ATOM 0 H TRP A 11 -6.067 10.981 9.107 1.00 0.00 H new ATOM 0 HA TRP A 11 -4.386 9.357 10.922 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -7.241 10.360 11.236 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -6.412 9.314 12.371 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -6.929 12.933 11.592 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -5.445 14.434 13.084 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -3.864 9.309 13.476 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -3.255 14.074 14.814 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -2.085 9.965 15.047 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -1.785 12.317 15.704 1.00 0.00 H new ATOM 180 N ILE A 12 -6.067 8.284 8.596 1.00 0.00 N ATOM 181 CA ILE A 12 -6.519 7.084 7.910 1.00 0.00 C ATOM 182 C ILE A 12 -5.453 6.600 6.936 1.00 0.00 C ATOM 183 O ILE A 12 -5.057 7.314 6.014 1.00 0.00 O ATOM 184 CB ILE A 12 -7.864 7.300 7.171 1.00 0.00 C ATOM 185 CG1 ILE A 12 -8.196 6.082 6.298 1.00 0.00 C ATOM 186 CG2 ILE A 12 -7.837 8.575 6.337 1.00 0.00 C ATOM 187 CD1 ILE A 12 -9.532 6.180 5.593 1.00 0.00 C ATOM 0 H ILE A 12 -5.855 9.071 7.982 1.00 0.00 H new ATOM 0 HA ILE A 12 -6.688 6.321 8.670 1.00 0.00 H new ATOM 0 HB ILE A 12 -8.648 7.413 7.920 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -7.411 5.957 5.552 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -8.190 5.188 6.921 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -8.794 8.699 5.831 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -7.657 9.431 6.987 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -7.041 8.508 5.596 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -9.695 5.283 4.996 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -10.327 6.274 6.332 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -9.537 7.054 4.942 1.00 0.00 H new ATOM 199 N CYS A 13 -4.974 5.389 7.162 1.00 0.00 N ATOM 200 CA CYS A 13 -3.944 4.804 6.325 1.00 0.00 C ATOM 201 C CYS A 13 -4.184 3.310 6.169 1.00 0.00 C ATOM 202 O CYS A 13 -4.231 2.569 7.151 1.00 0.00 O ATOM 203 CB CYS A 13 -2.556 5.062 6.920 1.00 0.00 C ATOM 204 SG CYS A 13 -2.195 6.827 7.229 1.00 0.00 S ATOM 0 H CYS A 13 -5.286 4.788 7.925 1.00 0.00 H new ATOM 0 HA CYS A 13 -3.987 5.272 5.341 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.467 4.514 7.858 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.802 4.661 6.243 1.00 0.00 H new ATOM 209 N PHE A 14 -4.351 2.881 4.931 1.00 0.00 N ATOM 210 CA PHE A 14 -4.641 1.491 4.629 1.00 0.00 C ATOM 211 C PHE A 14 -3.980 1.108 3.315 1.00 0.00 C ATOM 212 O PHE A 14 -3.776 1.954 2.446 1.00 0.00 O ATOM 213 CB PHE A 14 -6.156 1.260 4.545 1.00 0.00 C ATOM 214 CG PHE A 14 -6.817 1.983 3.402 1.00 0.00 C ATOM 215 CD1 PHE A 14 -7.026 1.341 2.193 1.00 0.00 C ATOM 216 CD2 PHE A 14 -7.221 3.303 3.535 1.00 0.00 C ATOM 217 CE1 PHE A 14 -7.621 2.000 1.136 1.00 0.00 C ATOM 218 CE2 PHE A 14 -7.820 3.966 2.481 1.00 0.00 C ATOM 219 CZ PHE A 14 -8.019 3.315 1.280 1.00 0.00 C ATOM 0 H PHE A 14 -4.290 3.483 4.110 1.00 0.00 H new ATOM 0 HA PHE A 14 -4.244 0.866 5.429 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -6.346 0.191 4.446 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -6.616 1.580 5.480 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -6.720 0.312 2.076 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -7.066 3.818 4.472 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -7.775 1.488 0.198 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -8.132 4.993 2.597 1.00 0.00 H new ATOM 0 HZ PHE A 14 -8.485 3.833 0.455 1.00 0.00 H new ATOM 229 N CYS A 15 -3.636 -0.152 3.170 1.00 0.00 N ATOM 230 CA CYS A 15 -3.013 -0.614 1.950 1.00 0.00 C ATOM 231 C CYS A 15 -3.665 -1.902 1.477 1.00 0.00 C ATOM 232 O CYS A 15 -3.892 -2.821 2.266 1.00 0.00 O ATOM 233 CB CYS A 15 -1.512 -0.822 2.155 1.00 0.00 C ATOM 234 SG CYS A 15 -0.612 -1.220 0.621 1.00 0.00 S ATOM 0 H CYS A 15 -3.776 -0.872 3.878 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.153 0.149 1.184 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.085 0.081 2.592 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.360 -1.627 2.874 1.00 0.00 H new ATOM 239 N VAL A 16 -3.962 -1.964 0.188 1.00 0.00 N ATOM 240 CA VAL A 16 -4.591 -3.137 -0.397 1.00 0.00 C ATOM 241 C VAL A 16 -3.624 -3.821 -1.349 1.00 0.00 C ATOM 242 O VAL A 16 -2.951 -3.166 -2.145 1.00 0.00 O ATOM 243 CB VAL A 16 -5.903 -2.784 -1.138 1.00 0.00 C ATOM 244 CG1 VAL A 16 -6.963 -2.316 -0.153 1.00 0.00 C ATOM 245 CG2 VAL A 16 -5.664 -1.722 -2.204 1.00 0.00 C ATOM 0 H VAL A 16 -3.776 -1.212 -0.475 1.00 0.00 H new ATOM 0 HA VAL A 16 -4.847 -3.815 0.417 1.00 0.00 H new ATOM 0 HB VAL A 16 -6.260 -3.686 -1.634 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -7.878 -2.072 -0.692 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -7.166 -3.109 0.567 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -6.605 -1.431 0.373 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -6.603 -1.494 -2.708 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -5.275 -0.818 -1.736 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -4.943 -2.093 -2.932 1.00 0.00 H new ATOM 255 N GLY A 17 -3.536 -5.136 -1.245 1.00 0.00 N ATOM 256 CA GLY A 17 -2.570 -5.867 -2.028 1.00 0.00 C ATOM 257 C GLY A 17 -3.188 -7.000 -2.809 1.00 0.00 C ATOM 258 O GLY A 17 -4.186 -7.585 -2.386 1.00 0.00 O ATOM 0 H GLY A 17 -4.117 -5.709 -0.632 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -2.076 -5.183 -2.718 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.800 -6.265 -1.367 1.00 0.00 H new ATOM 262 N ARG A 18 -2.597 -7.299 -3.950 1.00 0.00 N ATOM 263 CA ARG A 18 -3.037 -8.397 -4.787 1.00 0.00 C ATOM 264 C ARG A 18 -1.879 -9.350 -5.028 1.00 0.00 C ATOM 265 O ARG A 18 -1.034 -9.057 -5.896 1.00 0.00 O ATOM 266 CB ARG A 18 -3.585 -7.879 -6.119 1.00 0.00 C ATOM 267 CG ARG A 18 -4.896 -7.123 -5.991 1.00 0.00 C ATOM 268 CD ARG A 18 -5.369 -6.598 -7.335 1.00 0.00 C ATOM 269 NE ARG A 18 -4.489 -5.554 -7.861 1.00 0.00 N ATOM 270 CZ ARG A 18 -4.301 -5.321 -9.160 1.00 0.00 C ATOM 271 NH1 ARG A 18 -4.883 -6.094 -10.073 1.00 0.00 N ATOM 272 NH2 ARG A 18 -3.519 -4.320 -9.543 1.00 0.00 N ATOM 273 OXT ARG A 18 -1.806 -10.380 -4.332 1.00 0.00 O ATOM 0 H ARG A 18 -1.798 -6.787 -4.322 1.00 0.00 H new ATOM 0 HA ARG A 18 -3.840 -8.928 -4.275 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -2.843 -7.225 -6.577 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -3.727 -8.722 -6.795 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -5.656 -7.780 -5.568 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -4.771 -6.291 -5.298 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -5.419 -7.421 -8.047 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -6.379 -6.202 -7.233 1.00 0.00 H new ATOM 0 HE ARG A 18 -3.989 -4.968 -7.192 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -5.477 -6.870 -9.781 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -4.735 -5.911 -11.065 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -3.064 -3.732 -8.844 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -3.373 -4.138 -10.536 1.00 0.00 H new TER 287 ARG A 18