USER MOD reduce.3.24.130724 H: found=0, std=0, add=136, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 138 hydrogens (2 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 VAL N :NH3+ 176:sc= -0.522 (180deg=-0.563) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -10.288 0.878 5.701 1.00 0.00 N ATOM 2 CA VAL A 1 -10.975 1.371 4.479 1.00 0.00 C ATOM 3 C VAL A 1 -10.144 1.101 3.229 1.00 0.00 C ATOM 4 O VAL A 1 -8.937 1.342 3.208 1.00 0.00 O ATOM 5 CB VAL A 1 -11.269 2.882 4.573 1.00 0.00 C ATOM 6 CG1 VAL A 1 -12.245 3.165 5.704 1.00 0.00 C ATOM 7 CG2 VAL A 1 -9.981 3.668 4.766 1.00 0.00 C ATOM 0 H1 VAL A 1 -10.845 1.136 6.540 1.00 0.00 H new ATOM 0 H2 VAL A 1 -10.193 -0.157 5.653 1.00 0.00 H new ATOM 0 H3 VAL A 1 -9.344 1.309 5.766 1.00 0.00 H new ATOM 0 HA VAL A 1 -11.917 0.828 4.406 1.00 0.00 H new ATOM 0 HB VAL A 1 -11.726 3.202 3.637 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -12.441 4.236 5.756 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -13.179 2.634 5.520 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -11.816 2.829 6.648 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -10.210 4.732 4.830 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -9.493 3.346 5.686 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -9.316 3.490 3.921 1.00 0.00 H new ATOM 19 N ARG A 2 -10.800 0.597 2.188 1.00 0.00 N ATOM 20 CA ARG A 2 -10.126 0.292 0.932 1.00 0.00 C ATOM 21 C ARG A 2 -9.631 1.568 0.257 1.00 0.00 C ATOM 22 O ARG A 2 -10.374 2.541 0.129 1.00 0.00 O ATOM 23 CB ARG A 2 -11.073 -0.464 -0.006 1.00 0.00 C ATOM 24 CG ARG A 2 -10.437 -0.872 -1.326 1.00 0.00 C ATOM 25 CD ARG A 2 -9.287 -1.845 -1.115 1.00 0.00 C ATOM 26 NE ARG A 2 -8.701 -2.283 -2.379 1.00 0.00 N ATOM 27 CZ ARG A 2 -7.681 -3.133 -2.463 1.00 0.00 C ATOM 28 NH1 ARG A 2 -7.132 -3.629 -1.362 1.00 0.00 N ATOM 29 NH2 ARG A 2 -7.208 -3.487 -3.650 1.00 0.00 N ATOM 0 H ARG A 2 -11.799 0.391 2.190 1.00 0.00 H new ATOM 0 HA ARG A 2 -9.264 -0.338 1.152 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -11.436 -1.357 0.503 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -11.942 0.162 -0.211 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -11.190 -1.331 -1.967 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -10.074 0.015 -1.845 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -8.519 -1.371 -0.504 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -9.644 -2.713 -0.561 1.00 0.00 H new ATOM 0 HE ARG A 2 -9.096 -1.917 -3.245 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -7.492 -3.359 -0.447 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -6.350 -4.280 -1.431 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -7.626 -3.108 -4.499 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -6.426 -4.139 -3.714 1.00 0.00 H new ATOM 43 N ARG A 3 -8.372 1.554 -0.176 1.00 0.00 N ATOM 44 CA ARG A 3 -7.767 2.698 -0.841 1.00 0.00 C ATOM 45 C ARG A 3 -6.374 2.326 -1.257 1.00 0.00 C ATOM 46 O ARG A 3 -5.652 3.103 -1.884 1.00 0.00 O ATOM 47 CB ARG A 3 -7.757 3.927 0.071 1.00 0.00 C ATOM 48 CG ARG A 3 -7.263 5.191 -0.613 1.00 0.00 C ATOM 49 CD ARG A 3 -8.044 5.488 -1.885 1.00 0.00 C ATOM 50 NE ARG A 3 -9.476 5.630 -1.633 1.00 0.00 N ATOM 51 CZ ARG A 3 -10.367 5.888 -2.585 1.00 0.00 C ATOM 52 NH1 ARG A 3 -9.973 6.039 -3.843 1.00 0.00 N ATOM 53 NH2 ARG A 3 -11.654 5.995 -2.282 1.00 0.00 N ATOM 0 H ARG A 3 -7.749 0.753 -0.075 1.00 0.00 H new ATOM 0 HA ARG A 3 -8.355 2.960 -1.720 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -8.766 4.098 0.446 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -7.126 3.722 0.936 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -7.351 6.034 0.073 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -6.205 5.085 -0.853 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -7.664 6.404 -2.337 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -7.881 4.686 -2.605 1.00 0.00 H new ATOM 0 HE ARG A 3 -9.810 5.526 -0.675 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -8.985 5.957 -4.081 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -10.659 6.237 -4.572 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -11.962 5.879 -1.317 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -12.336 6.193 -3.014 1.00 0.00 H new ATOM 67 N PHE A 4 -6.020 1.103 -0.920 1.00 0.00 N ATOM 68 CA PHE A 4 -4.743 0.568 -1.257 1.00 0.00 C ATOM 69 C PHE A 4 -4.678 -0.901 -0.917 1.00 0.00 C ATOM 70 O PHE A 4 -5.455 -1.413 -0.111 1.00 0.00 O ATOM 71 CB PHE A 4 -3.617 1.286 -0.537 1.00 0.00 C ATOM 72 CG PHE A 4 -3.620 1.127 0.955 1.00 0.00 C ATOM 73 CD1 PHE A 4 -4.549 1.788 1.738 1.00 0.00 C ATOM 74 CD2 PHE A 4 -2.689 0.296 1.572 1.00 0.00 C ATOM 75 CE1 PHE A 4 -4.553 1.631 3.112 1.00 0.00 C ATOM 76 CE2 PHE A 4 -2.692 0.136 2.944 1.00 0.00 C ATOM 77 CZ PHE A 4 -3.624 0.804 3.715 1.00 0.00 C ATOM 0 H PHE A 4 -6.621 0.461 -0.403 1.00 0.00 H new ATOM 0 HA PHE A 4 -4.616 0.711 -2.330 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -2.666 0.921 -0.925 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -3.672 2.348 -0.775 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -5.279 2.433 1.272 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -1.959 -0.228 0.973 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -5.282 2.154 3.714 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -1.966 -0.511 3.414 1.00 0.00 H new ATOM 0 HZ PHE A 4 -3.627 0.680 4.788 1.00 0.00 H new ATOM 87 N PRO A 5 -3.720 -1.580 -1.522 1.00 0.00 N ATOM 88 CA PRO A 5 -3.482 -3.002 -1.299 1.00 0.00 C ATOM 89 C PRO A 5 -3.119 -3.308 0.156 1.00 0.00 C ATOM 90 O PRO A 5 -3.926 -3.855 0.908 1.00 0.00 O ATOM 91 CB PRO A 5 -2.277 -3.281 -2.204 1.00 0.00 C ATOM 92 CG PRO A 5 -2.249 -2.173 -3.188 1.00 0.00 C ATOM 93 CD PRO A 5 -2.755 -0.998 -2.459 1.00 0.00 C ATOM 0 HA PRO A 5 -4.362 -3.609 -1.511 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -1.353 -3.315 -1.626 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -2.377 -4.245 -2.703 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -1.239 -2.001 -3.559 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -2.873 -2.399 -4.053 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -1.955 -0.471 -1.939 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -3.227 -0.280 -3.130 1.00 0.00 H new ATOM 101 N TRP A 6 -1.889 -2.929 0.517 1.00 0.00 N ATOM 102 CA TRP A 6 -1.315 -3.116 1.860 1.00 0.00 C ATOM 103 C TRP A 6 0.199 -3.216 1.741 1.00 0.00 C ATOM 104 O TRP A 6 0.949 -2.741 2.594 1.00 0.00 O ATOM 105 CB TRP A 6 -1.855 -4.352 2.570 1.00 0.00 C ATOM 106 CG TRP A 6 -1.395 -5.626 1.962 1.00 0.00 C ATOM 107 CD1 TRP A 6 -2.107 -6.417 1.128 1.00 0.00 C ATOM 108 CD2 TRP A 6 -0.127 -6.264 2.151 1.00 0.00 C ATOM 109 NE1 TRP A 6 -1.363 -7.500 0.767 1.00 0.00 N ATOM 110 CE2 TRP A 6 -0.143 -7.439 1.386 1.00 0.00 C ATOM 111 CE3 TRP A 6 1.021 -5.952 2.888 1.00 0.00 C ATOM 112 CZ2 TRP A 6 0.941 -8.311 1.334 1.00 0.00 C ATOM 113 CZ3 TRP A 6 2.099 -6.817 2.837 1.00 0.00 C ATOM 114 CH2 TRP A 6 2.051 -7.986 2.066 1.00 0.00 C ATOM 0 H TRP A 6 -1.246 -2.472 -0.130 1.00 0.00 H new ATOM 0 HA TRP A 6 -1.603 -2.255 2.463 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -1.548 -4.325 3.616 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -2.945 -4.323 2.556 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -3.116 -6.220 0.797 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -1.667 -8.240 0.135 1.00 0.00 H new ATOM 0 HE3 TRP A 6 1.064 -5.053 3.485 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 0.907 -9.211 0.738 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 2.992 -6.588 3.400 1.00 0.00 H new ATOM 0 HH2 TRP A 6 2.907 -8.644 2.049 1.00 0.00 H new ATOM 125 N TRP A 7 0.622 -3.847 0.652 1.00 0.00 N ATOM 126 CA TRP A 7 2.032 -4.041 0.330 1.00 0.00 C ATOM 127 C TRP A 7 2.550 -2.830 -0.387 1.00 0.00 C ATOM 128 O TRP A 7 3.742 -2.702 -0.664 1.00 0.00 O ATOM 129 CB TRP A 7 2.176 -5.211 -0.630 1.00 0.00 C ATOM 130 CG TRP A 7 1.251 -5.046 -1.790 1.00 0.00 C ATOM 131 CD1 TRP A 7 0.067 -5.656 -1.929 1.00 0.00 C ATOM 132 CD2 TRP A 7 1.379 -4.171 -2.922 1.00 0.00 C ATOM 133 NE1 TRP A 7 -0.545 -5.259 -3.076 1.00 0.00 N ATOM 134 CE2 TRP A 7 0.235 -4.347 -3.710 1.00 0.00 C ATOM 135 CE3 TRP A 7 2.339 -3.268 -3.352 1.00 0.00 C ATOM 136 CZ2 TRP A 7 0.020 -3.653 -4.897 1.00 0.00 C ATOM 137 CZ3 TRP A 7 2.113 -2.567 -4.517 1.00 0.00 C ATOM 138 CH2 TRP A 7 0.971 -2.758 -5.274 1.00 0.00 C ATOM 0 H TRP A 7 -0.012 -4.244 -0.041 1.00 0.00 H new ATOM 0 HA TRP A 7 2.580 -4.219 1.255 1.00 0.00 H new ATOM 0 HB2 TRP A 7 3.205 -5.276 -0.983 1.00 0.00 H new ATOM 0 HB3 TRP A 7 1.957 -6.145 -0.112 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -0.345 -6.366 -1.227 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -1.449 -5.594 -3.408 1.00 0.00 H new ATOM 0 HE3 TRP A 7 3.246 -3.117 -2.785 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -0.865 -3.819 -5.493 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 2.848 -1.848 -4.848 1.00 0.00 H new ATOM 0 HH2 TRP A 7 0.833 -2.186 -6.180 1.00 0.00 H new ATOM 149 N TRP A 8 1.615 -2.000 -0.794 1.00 0.00 N ATOM 150 CA TRP A 8 1.933 -0.859 -1.591 1.00 0.00 C ATOM 151 C TRP A 8 2.424 0.373 -0.793 1.00 0.00 C ATOM 152 O TRP A 8 3.253 1.135 -1.289 1.00 0.00 O ATOM 153 CB TRP A 8 0.735 -0.541 -2.442 1.00 0.00 C ATOM 154 CG TRP A 8 0.107 0.643 -1.945 1.00 0.00 C ATOM 155 CD1 TRP A 8 -0.684 0.723 -0.901 1.00 0.00 C ATOM 156 CD2 TRP A 8 0.312 1.917 -2.432 1.00 0.00 C ATOM 157 NE1 TRP A 8 -1.035 2.026 -0.696 1.00 0.00 N ATOM 158 CE2 TRP A 8 -0.416 2.794 -1.655 1.00 0.00 C ATOM 159 CE3 TRP A 8 1.049 2.359 -3.474 1.00 0.00 C ATOM 160 CZ2 TRP A 8 -0.414 4.158 -1.905 1.00 0.00 C ATOM 161 CZ3 TRP A 8 1.074 3.705 -3.753 1.00 0.00 C ATOM 162 CH2 TRP A 8 0.342 4.600 -2.964 1.00 0.00 C ATOM 0 H TRP A 8 0.623 -2.104 -0.579 1.00 0.00 H new ATOM 0 HA TRP A 8 2.792 -1.114 -2.212 1.00 0.00 H new ATOM 0 HB2 TRP A 8 1.038 -0.398 -3.479 1.00 0.00 H new ATOM 0 HB3 TRP A 8 0.032 -1.374 -2.427 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -1.007 -0.112 -0.298 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -1.650 2.371 0.041 1.00 0.00 H new ATOM 0 HE3 TRP A 8 1.611 1.664 -4.080 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -0.982 4.843 -1.294 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 1.660 4.073 -4.583 1.00 0.00 H new ATOM 0 HH2 TRP A 8 0.372 5.655 -3.191 1.00 0.00 H new ATOM 173 N PRO A 9 1.971 0.571 0.462 1.00 0.00 N ATOM 174 CA PRO A 9 2.432 1.677 1.283 1.00 0.00 C ATOM 175 C PRO A 9 3.768 1.270 1.837 1.00 0.00 C ATOM 176 O PRO A 9 4.485 2.014 2.506 1.00 0.00 O ATOM 177 CB PRO A 9 1.372 1.787 2.377 1.00 0.00 C ATOM 178 CG PRO A 9 0.772 0.423 2.488 1.00 0.00 C ATOM 179 CD PRO A 9 1.062 -0.307 1.197 1.00 0.00 C ATOM 0 HA PRO A 9 2.553 2.630 0.767 1.00 0.00 H new ATOM 0 HB2 PRO A 9 1.815 2.099 3.323 1.00 0.00 H new ATOM 0 HB3 PRO A 9 0.616 2.529 2.118 1.00 0.00 H new ATOM 0 HG2 PRO A 9 1.196 -0.115 3.336 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -0.303 0.489 2.658 1.00 0.00 H new ATOM 0 HD2 PRO A 9 1.519 -1.278 1.387 1.00 0.00 H new ATOM 0 HD3 PRO A 9 0.147 -0.490 0.633 1.00 0.00 H new ATOM 187 N PHE A 10 4.042 0.024 1.514 1.00 0.00 N ATOM 188 CA PHE A 10 5.222 -0.691 1.880 1.00 0.00 C ATOM 189 C PHE A 10 6.325 -0.470 0.842 1.00 0.00 C ATOM 190 O PHE A 10 7.486 -0.258 1.195 1.00 0.00 O ATOM 191 CB PHE A 10 4.798 -2.151 1.940 1.00 0.00 C ATOM 192 CG PHE A 10 5.853 -3.110 2.388 1.00 0.00 C ATOM 193 CD1 PHE A 10 6.181 -3.229 3.725 1.00 0.00 C ATOM 194 CD2 PHE A 10 6.494 -3.916 1.466 1.00 0.00 C ATOM 195 CE1 PHE A 10 7.137 -4.134 4.136 1.00 0.00 C ATOM 196 CE2 PHE A 10 7.449 -4.823 1.867 1.00 0.00 C ATOM 197 CZ PHE A 10 7.774 -4.934 3.206 1.00 0.00 C ATOM 0 H PHE A 10 3.402 -0.540 0.956 1.00 0.00 H new ATOM 0 HA PHE A 10 5.632 -0.356 2.833 1.00 0.00 H new ATOM 0 HB2 PHE A 10 3.945 -2.236 2.613 1.00 0.00 H new ATOM 0 HB3 PHE A 10 4.454 -2.452 0.950 1.00 0.00 H new ATOM 0 HD1 PHE A 10 5.684 -2.607 4.455 1.00 0.00 H new ATOM 0 HD2 PHE A 10 6.243 -3.833 0.419 1.00 0.00 H new ATOM 0 HE1 PHE A 10 7.388 -4.218 5.183 1.00 0.00 H new ATOM 0 HE2 PHE A 10 7.943 -5.447 1.137 1.00 0.00 H new ATOM 0 HZ PHE A 10 8.523 -5.644 3.525 1.00 0.00 H new ATOM 207 N LEU A 11 5.953 -0.520 -0.447 1.00 0.00 N ATOM 208 CA LEU A 11 6.926 -0.321 -1.528 1.00 0.00 C ATOM 209 C LEU A 11 6.964 1.139 -1.986 1.00 0.00 C ATOM 210 O LEU A 11 7.464 1.444 -3.070 1.00 0.00 O ATOM 211 CB LEU A 11 6.634 -1.255 -2.722 1.00 0.00 C ATOM 212 CG LEU A 11 5.767 -0.691 -3.856 1.00 0.00 C ATOM 213 CD1 LEU A 11 5.781 -1.630 -5.051 1.00 0.00 C ATOM 214 CD2 LEU A 11 4.354 -0.487 -3.377 1.00 0.00 C ATOM 0 H LEU A 11 4.998 -0.694 -0.761 1.00 0.00 H new ATOM 0 HA LEU A 11 7.908 -0.574 -1.129 1.00 0.00 H new ATOM 0 HB2 LEU A 11 7.587 -1.567 -3.148 1.00 0.00 H new ATOM 0 HB3 LEU A 11 6.148 -2.152 -2.339 1.00 0.00 H new ATOM 0 HG LEU A 11 6.179 0.271 -4.162 1.00 0.00 H new ATOM 0 HD11 LEU A 11 5.162 -1.216 -5.846 1.00 0.00 H new ATOM 0 HD12 LEU A 11 6.803 -1.746 -5.410 1.00 0.00 H new ATOM 0 HD13 LEU A 11 5.388 -2.602 -4.754 1.00 0.00 H new ATOM 0 HD21 LEU A 11 3.748 -0.087 -4.190 1.00 0.00 H new ATOM 0 HD22 LEU A 11 3.939 -1.441 -3.051 1.00 0.00 H new ATOM 0 HD23 LEU A 11 4.350 0.214 -2.543 1.00 0.00 H new ATOM 226 N ARG A 12 6.454 2.042 -1.150 1.00 0.00 N ATOM 227 CA ARG A 12 6.455 3.466 -1.481 1.00 0.00 C ATOM 228 C ARG A 12 7.877 3.950 -1.745 1.00 0.00 C ATOM 229 O ARG A 12 8.144 4.617 -2.745 1.00 0.00 O ATOM 230 CB ARG A 12 5.844 4.292 -0.345 1.00 0.00 C ATOM 231 CG ARG A 12 4.354 4.073 -0.134 1.00 0.00 C ATOM 232 CD ARG A 12 3.855 4.884 1.055 1.00 0.00 C ATOM 233 NE ARG A 12 2.451 4.632 1.364 1.00 0.00 N ATOM 234 CZ ARG A 12 1.442 5.079 0.627 1.00 0.00 C ATOM 235 NH1 ARG A 12 1.680 5.813 -0.452 1.00 0.00 N ATOM 236 NH2 ARG A 12 0.193 4.800 0.975 1.00 0.00 N ATOM 0 H ARG A 12 6.038 1.816 -0.246 1.00 0.00 H new ATOM 0 HA ARG A 12 5.853 3.599 -2.380 1.00 0.00 H new ATOM 0 HB2 ARG A 12 6.368 4.055 0.581 1.00 0.00 H new ATOM 0 HB3 ARG A 12 6.017 5.349 -0.548 1.00 0.00 H new ATOM 0 HG2 ARG A 12 3.808 4.361 -1.032 1.00 0.00 H new ATOM 0 HG3 ARG A 12 4.157 3.014 0.033 1.00 0.00 H new ATOM 0 HD2 ARG A 12 4.462 4.649 1.929 1.00 0.00 H new ATOM 0 HD3 ARG A 12 3.992 5.945 0.848 1.00 0.00 H new ATOM 0 HE ARG A 12 2.233 4.081 2.194 1.00 0.00 H new ATOM 0 HH11 ARG A 12 2.640 6.035 -0.716 1.00 0.00 H new ATOM 0 HH12 ARG A 12 0.903 6.156 -1.017 1.00 0.00 H new ATOM 0 HH21 ARG A 12 0.008 4.242 1.809 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -0.583 5.143 0.409 1.00 0.00 H new ATOM 250 N ARG A 13 8.783 3.606 -0.835 1.00 0.00 N ATOM 251 CA ARG A 13 10.182 3.999 -0.954 1.00 0.00 C ATOM 252 C ARG A 13 10.863 3.248 -2.092 1.00 0.00 C ATOM 253 O ARG A 13 11.485 3.914 -2.946 1.00 0.00 O ATOM 254 CB ARG A 13 10.915 3.735 0.362 1.00 0.00 C ATOM 255 CG ARG A 13 10.269 4.417 1.554 1.00 0.00 C ATOM 256 CD ARG A 13 11.044 4.160 2.837 1.00 0.00 C ATOM 257 NE ARG A 13 10.388 4.756 3.999 1.00 0.00 N ATOM 258 CZ ARG A 13 10.874 4.695 5.236 1.00 0.00 C ATOM 259 NH1 ARG A 13 12.024 4.077 5.472 1.00 0.00 N ATOM 260 NH2 ARG A 13 10.210 5.254 6.238 1.00 0.00 N ATOM 0 H ARG A 13 8.572 3.054 -0.004 1.00 0.00 H new ATOM 0 HA ARG A 13 10.220 5.065 -1.177 1.00 0.00 H new ATOM 0 HB2 ARG A 13 10.950 2.660 0.542 1.00 0.00 H new ATOM 0 HB3 ARG A 13 11.946 4.077 0.271 1.00 0.00 H new ATOM 0 HG2 ARG A 13 10.212 5.490 1.372 1.00 0.00 H new ATOM 0 HG3 ARG A 13 9.246 4.058 1.668 1.00 0.00 H new ATOM 0 HD2 ARG A 13 11.147 3.086 2.990 1.00 0.00 H new ATOM 0 HD3 ARG A 13 12.051 4.566 2.740 1.00 0.00 H new ATOM 0 HE ARG A 13 9.506 5.247 3.853 1.00 0.00 H new ATOM 0 HH11 ARG A 13 12.539 3.647 4.704 1.00 0.00 H new ATOM 0 HH12 ARG A 13 12.393 4.032 6.422 1.00 0.00 H new ATOM 0 HH21 ARG A 13 9.326 5.731 6.061 1.00 0.00 H new ATOM 0 HH22 ARG A 13 10.583 5.207 7.186 1.00 0.00 H new HETATM 274 N NH2 A 14 10.190 2.304 -2.736 1.00 0.00 N TER 277 NH2 A 14