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+ -178:sc= -0.321 (180deg=-0.347) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -7.136 4.592 3.062 1.00 0.00 N ATOM 2 CA VAL A 1 -7.920 4.518 1.802 1.00 0.00 C ATOM 3 C VAL A 1 -8.578 3.150 1.643 1.00 0.00 C ATOM 4 O VAL A 1 -9.702 3.049 1.149 1.00 0.00 O ATOM 5 CB VAL A 1 -7.036 4.806 0.571 1.00 0.00 C ATOM 6 CG1 VAL A 1 -5.902 3.796 0.469 1.00 0.00 C ATOM 7 CG2 VAL A 1 -7.874 4.810 -0.699 1.00 0.00 C ATOM 0 H1 VAL A 1 -6.728 5.543 3.161 1.00 0.00 H new ATOM 0 H2 VAL A 1 -7.760 4.397 3.871 1.00 0.00 H new ATOM 0 H3 VAL A 1 -6.371 3.888 3.037 1.00 0.00 H new ATOM 0 HA VAL A 1 -8.695 5.282 1.865 1.00 0.00 H new ATOM 0 HB VAL A 1 -6.594 5.795 0.692 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -5.293 4.020 -0.407 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -5.284 3.851 1.365 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -6.316 2.792 0.376 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -7.234 5.015 -1.557 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -8.349 3.837 -0.825 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -8.641 5.581 -0.626 1.00 0.00 H new ATOM 19 N ARG A 2 -7.872 2.102 2.065 1.00 0.00 N ATOM 20 CA ARG A 2 -8.387 0.739 1.973 1.00 0.00 C ATOM 21 C ARG A 2 -8.665 0.358 0.521 1.00 0.00 C ATOM 22 O ARG A 2 -9.818 0.176 0.127 1.00 0.00 O ATOM 23 CB ARG A 2 -9.665 0.592 2.805 1.00 0.00 C ATOM 24 CG ARG A 2 -9.511 1.047 4.249 1.00 0.00 C ATOM 25 CD ARG A 2 -8.461 0.231 4.987 1.00 0.00 C ATOM 26 NE ARG A 2 -8.301 0.669 6.371 1.00 0.00 N ATOM 27 CZ ARG A 2 -9.264 0.594 7.288 1.00 0.00 C ATOM 28 NH1 ARG A 2 -10.443 0.074 6.976 1.00 0.00 N ATOM 29 NH2 ARG A 2 -9.044 1.034 8.519 1.00 0.00 N ATOM 0 H ARG A 2 -6.940 2.172 2.474 1.00 0.00 H new ATOM 0 HA ARG A 2 -7.627 0.065 2.368 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -10.462 1.168 2.335 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -9.977 -0.452 2.794 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -9.234 2.101 4.271 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -10.468 0.958 4.763 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -8.742 -0.822 4.970 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -7.506 0.314 4.468 1.00 0.00 H new ATOM 0 HE ARG A 2 -7.399 1.055 6.652 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -10.615 -0.270 6.031 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -11.178 0.018 7.681 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -8.137 1.430 8.764 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -9.782 0.976 9.221 1.00 0.00 H new ATOM 43 N ARG A 3 -7.603 0.241 -0.272 1.00 0.00 N ATOM 44 CA ARG A 3 -7.723 -0.109 -1.669 1.00 0.00 C ATOM 45 C ARG A 3 -6.348 -0.435 -2.186 1.00 0.00 C ATOM 46 O ARG A 3 -5.940 -0.013 -3.268 1.00 0.00 O ATOM 47 CB ARG A 3 -8.340 1.049 -2.451 1.00 0.00 C ATOM 48 CG ARG A 3 -8.621 0.730 -3.905 1.00 0.00 C ATOM 49 CD ARG A 3 -9.733 -0.296 -4.051 1.00 0.00 C ATOM 50 NE ARG A 3 -9.977 -0.643 -5.449 1.00 0.00 N ATOM 51 CZ ARG A 3 -10.914 -1.499 -5.845 1.00 0.00 C ATOM 52 NH1 ARG A 3 -11.697 -2.091 -4.952 1.00 0.00 N ATOM 53 NH2 ARG A 3 -11.068 -1.764 -7.135 1.00 0.00 N ATOM 0 H ARG A 3 -6.643 0.387 0.042 1.00 0.00 H new ATOM 0 HA ARG A 3 -8.376 -0.973 -1.791 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -9.271 1.345 -1.968 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -7.669 1.906 -2.401 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -8.898 1.644 -4.431 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -7.714 0.353 -4.377 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -9.471 -1.196 -3.494 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -10.649 0.097 -3.610 1.00 0.00 H new ATOM 0 HE ARG A 3 -9.395 -0.203 -6.162 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -11.581 -1.890 -3.959 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -12.415 -2.747 -5.259 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -10.467 -1.311 -7.824 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -11.787 -2.421 -7.438 1.00 0.00 H new ATOM 67 N PHE A 4 -5.630 -1.186 -1.375 1.00 0.00 N ATOM 68 CA PHE A 4 -4.292 -1.572 -1.707 1.00 0.00 C ATOM 69 C PHE A 4 -3.864 -2.807 -0.942 1.00 0.00 C ATOM 70 O PHE A 4 -4.488 -3.211 0.041 1.00 0.00 O ATOM 71 CB PHE A 4 -3.310 -0.451 -1.388 1.00 0.00 C ATOM 72 CG PHE A 4 -3.259 -0.071 0.064 1.00 0.00 C ATOM 73 CD1 PHE A 4 -4.264 0.691 0.634 1.00 0.00 C ATOM 74 CD2 PHE A 4 -2.208 -0.502 0.864 1.00 0.00 C ATOM 75 CE1 PHE A 4 -4.223 1.025 1.974 1.00 0.00 C ATOM 76 CE2 PHE A 4 -2.166 -0.173 2.207 1.00 0.00 C ATOM 77 CZ PHE A 4 -3.173 0.592 2.762 1.00 0.00 C ATOM 0 H PHE A 4 -5.962 -1.538 -0.477 1.00 0.00 H new ATOM 0 HA PHE A 4 -4.283 -1.786 -2.776 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -2.313 -0.755 -1.708 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -3.578 0.429 -1.973 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -5.089 1.028 0.025 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -1.417 -1.099 0.434 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -5.011 1.624 2.406 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -1.346 -0.514 2.821 1.00 0.00 H new ATOM 0 HZ PHE A 4 -3.140 0.852 3.810 1.00 0.00 H new ATOM 87 N PRO A 5 -2.756 -3.390 -1.386 1.00 0.00 N ATOM 88 CA PRO A 5 -2.159 -4.566 -0.763 1.00 0.00 C ATOM 89 C PRO A 5 -1.777 -4.298 0.694 1.00 0.00 C ATOM 90 O PRO A 5 -2.458 -4.747 1.617 1.00 0.00 O ATOM 91 CB PRO A 5 -0.895 -4.795 -1.604 1.00 0.00 C ATOM 92 CG PRO A 5 -1.115 -4.058 -2.874 1.00 0.00 C ATOM 93 CD PRO A 5 -1.978 -2.905 -2.526 1.00 0.00 C ATOM 0 HA PRO A 5 -2.838 -5.418 -0.740 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -0.009 -4.427 -1.087 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -0.737 -5.857 -1.791 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -0.170 -3.724 -3.301 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -1.594 -4.695 -3.618 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -1.388 -2.027 -2.264 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -2.621 -2.620 -3.358 1.00 0.00 H new ATOM 101 N TRP A 6 -0.685 -3.542 0.865 1.00 0.00 N ATOM 102 CA TRP A 6 -0.145 -3.151 2.178 1.00 0.00 C ATOM 103 C TRP A 6 1.345 -2.869 2.052 1.00 0.00 C ATOM 104 O TRP A 6 1.888 -1.963 2.685 1.00 0.00 O ATOM 105 CB TRP A 6 -0.369 -4.214 3.243 1.00 0.00 C ATOM 106 CG TRP A 6 0.401 -5.458 2.997 1.00 0.00 C ATOM 107 CD1 TRP A 6 -0.062 -6.590 2.419 1.00 0.00 C ATOM 108 CD2 TRP A 6 1.770 -5.700 3.333 1.00 0.00 C ATOM 109 NE1 TRP A 6 0.932 -7.521 2.356 1.00 0.00 N ATOM 110 CE2 TRP A 6 2.069 -7.005 2.918 1.00 0.00 C ATOM 111 CE3 TRP A 6 2.768 -4.935 3.939 1.00 0.00 C ATOM 112 CZ2 TRP A 6 3.330 -7.571 3.091 1.00 0.00 C ATOM 113 CZ3 TRP A 6 4.021 -5.494 4.112 1.00 0.00 C ATOM 114 CH2 TRP A 6 4.292 -6.803 3.690 1.00 0.00 C ATOM 0 H TRP A 6 -0.141 -3.178 0.083 1.00 0.00 H new ATOM 0 HA TRP A 6 -0.680 -2.255 2.494 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -0.091 -3.809 4.216 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -1.431 -4.455 3.289 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -1.070 -6.735 2.060 1.00 0.00 H new ATOM 0 HE1 TRP A 6 0.843 -8.454 1.954 1.00 0.00 H new ATOM 0 HE3 TRP A 6 2.566 -3.926 4.266 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 3.541 -8.579 2.765 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 4.803 -4.913 4.579 1.00 0.00 H new ATOM 0 HH2 TRP A 6 5.279 -7.214 3.840 1.00 0.00 H new ATOM 125 N TRP A 7 1.983 -3.673 1.216 1.00 0.00 N ATOM 126 CA TRP A 7 3.411 -3.577 0.932 1.00 0.00 C ATOM 127 C TRP A 7 3.638 -2.587 -0.181 1.00 0.00 C ATOM 128 O TRP A 7 4.757 -2.156 -0.448 1.00 0.00 O ATOM 129 CB TRP A 7 3.906 -4.924 0.435 1.00 0.00 C ATOM 130 CG TRP A 7 3.040 -5.392 -0.684 1.00 0.00 C ATOM 131 CD1 TRP A 7 2.010 -6.256 -0.573 1.00 0.00 C ATOM 132 CD2 TRP A 7 3.063 -4.969 -2.060 1.00 0.00 C ATOM 133 NE1 TRP A 7 1.398 -6.418 -1.778 1.00 0.00 N ATOM 134 CE2 TRP A 7 2.022 -5.647 -2.710 1.00 0.00 C ATOM 135 CE3 TRP A 7 3.856 -4.094 -2.808 1.00 0.00 C ATOM 136 CZ2 TRP A 7 1.744 -5.480 -4.062 1.00 0.00 C ATOM 137 CZ3 TRP A 7 3.567 -3.921 -4.143 1.00 0.00 C ATOM 138 CH2 TRP A 7 2.523 -4.609 -4.759 1.00 0.00 C ATOM 0 H TRP A 7 1.518 -4.424 0.706 1.00 0.00 H new ATOM 0 HA TRP A 7 3.933 -3.269 1.838 1.00 0.00 H new ATOM 0 HB2 TRP A 7 4.940 -4.842 0.099 1.00 0.00 H new ATOM 0 HB3 TRP A 7 3.892 -5.650 1.248 1.00 0.00 H new ATOM 0 HD1 TRP A 7 1.713 -6.749 0.341 1.00 0.00 H new ATOM 0 HE1 TRP A 7 0.596 -7.023 -1.955 1.00 0.00 H new ATOM 0 HE3 TRP A 7 4.678 -3.565 -2.349 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 0.941 -6.021 -4.540 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 4.164 -3.236 -4.727 1.00 0.00 H new ATOM 0 HH2 TRP A 7 2.329 -4.448 -5.809 1.00 0.00 H new ATOM 149 N TRP A 8 2.557 -2.319 -0.888 1.00 0.00 N ATOM 150 CA TRP A 8 2.582 -1.474 -2.049 1.00 0.00 C ATOM 151 C TRP A 8 2.752 0.038 -1.735 1.00 0.00 C ATOM 152 O TRP A 8 3.346 0.770 -2.526 1.00 0.00 O ATOM 153 CB TRP A 8 1.330 -1.747 -2.827 1.00 0.00 C ATOM 154 CG TRP A 8 0.468 -0.611 -2.721 1.00 0.00 C ATOM 155 CD1 TRP A 8 -0.318 -0.330 -1.709 1.00 0.00 C ATOM 156 CD2 TRP A 8 0.417 0.440 -3.613 1.00 0.00 C ATOM 157 NE1 TRP A 8 -0.929 0.865 -1.925 1.00 0.00 N ATOM 158 CE2 TRP A 8 -0.475 1.368 -3.120 1.00 0.00 C ATOM 159 CE3 TRP A 8 1.051 0.641 -4.791 1.00 0.00 C ATOM 160 CZ2 TRP A 8 -0.746 2.538 -3.801 1.00 0.00 C ATOM 161 CZ3 TRP A 8 0.804 1.793 -5.492 1.00 0.00 C ATOM 162 CH2 TRP A 8 -0.092 2.738 -4.991 1.00 0.00 C ATOM 0 H TRP A 8 1.633 -2.688 -0.664 1.00 0.00 H new ATOM 0 HA TRP A 8 3.468 -1.716 -2.635 1.00 0.00 H new ATOM 0 HB2 TRP A 8 1.570 -1.943 -3.872 1.00 0.00 H new ATOM 0 HB3 TRP A 8 0.832 -2.637 -2.442 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -0.458 -0.953 -0.838 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -1.607 1.311 -1.307 1.00 0.00 H new ATOM 0 HE3 TRP A 8 1.742 -0.096 -5.174 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -1.444 3.266 -3.413 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 1.304 1.969 -6.433 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -0.274 3.644 -5.550 1.00 0.00 H new ATOM 173 N PRO A 9 2.256 0.527 -0.581 1.00 0.00 N ATOM 174 CA PRO A 9 2.390 1.922 -0.191 1.00 0.00 C ATOM 175 C PRO A 9 3.704 2.075 0.518 1.00 0.00 C ATOM 176 O PRO A 9 4.212 3.168 0.765 1.00 0.00 O ATOM 177 CB PRO A 9 1.219 2.135 0.763 1.00 0.00 C ATOM 178 CG PRO A 9 0.952 0.791 1.363 1.00 0.00 C ATOM 179 CD PRO A 9 1.580 -0.247 0.458 1.00 0.00 C ATOM 0 HA PRO A 9 2.374 2.635 -1.015 1.00 0.00 H new ATOM 0 HB2 PRO A 9 1.466 2.867 1.532 1.00 0.00 H new ATOM 0 HB3 PRO A 9 0.343 2.511 0.234 1.00 0.00 H new ATOM 0 HG2 PRO A 9 1.373 0.729 2.366 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -0.120 0.619 1.456 1.00 0.00 H new ATOM 0 HD2 PRO A 9 2.283 -0.875 1.004 1.00 0.00 H new ATOM 0 HD3 PRO A 9 0.826 -0.909 0.032 1.00 0.00 H new ATOM 187 N PHE A 10 4.227 0.911 0.823 1.00 0.00 N ATOM 188 CA PHE A 10 5.475 0.733 1.489 1.00 0.00 C ATOM 189 C PHE A 10 6.616 1.111 0.547 1.00 0.00 C ATOM 190 O PHE A 10 7.652 1.615 0.981 1.00 0.00 O ATOM 191 CB PHE A 10 5.521 -0.728 1.918 1.00 0.00 C ATOM 192 CG PHE A 10 6.744 -1.133 2.691 1.00 0.00 C ATOM 193 CD1 PHE A 10 7.310 -0.279 3.625 1.00 0.00 C ATOM 194 CD2 PHE A 10 7.319 -2.377 2.490 1.00 0.00 C ATOM 195 CE1 PHE A 10 8.429 -0.660 4.341 1.00 0.00 C ATOM 196 CE2 PHE A 10 8.435 -2.763 3.203 1.00 0.00 C ATOM 197 CZ PHE A 10 8.992 -1.904 4.130 1.00 0.00 C ATOM 0 H PHE A 10 3.766 0.029 0.599 1.00 0.00 H new ATOM 0 HA PHE A 10 5.582 1.373 2.365 1.00 0.00 H new ATOM 0 HB2 PHE A 10 4.641 -0.939 2.526 1.00 0.00 H new ATOM 0 HB3 PHE A 10 5.451 -1.353 1.028 1.00 0.00 H new ATOM 0 HD1 PHE A 10 6.872 0.694 3.795 1.00 0.00 H new ATOM 0 HD2 PHE A 10 6.888 -3.053 1.766 1.00 0.00 H new ATOM 0 HE1 PHE A 10 8.863 0.014 5.065 1.00 0.00 H new ATOM 0 HE2 PHE A 10 8.873 -3.736 3.036 1.00 0.00 H new ATOM 0 HZ PHE A 10 9.866 -2.204 4.689 1.00 0.00 H new ATOM 207 N LEU A 11 6.402 0.897 -0.758 1.00 0.00 N ATOM 208 CA LEU A 11 7.406 1.258 -1.759 1.00 0.00 C ATOM 209 C LEU A 11 7.452 2.774 -1.911 1.00 0.00 C ATOM 210 O LEU A 11 8.512 3.393 -1.816 1.00 0.00 O ATOM 211 CB LEU A 11 7.102 0.654 -3.141 1.00 0.00 C ATOM 212 CG LEU A 11 6.833 -0.844 -3.214 1.00 0.00 C ATOM 213 CD1 LEU A 11 7.587 -1.609 -2.133 1.00 0.00 C ATOM 214 CD2 LEU A 11 5.344 -1.086 -3.135 1.00 0.00 C ATOM 0 H LEU A 11 5.552 0.481 -1.139 1.00 0.00 H new ATOM 0 HA LEU A 11 8.359 0.861 -1.409 1.00 0.00 H new ATOM 0 HB2 LEU A 11 6.234 1.171 -3.550 1.00 0.00 H new ATOM 0 HB3 LEU A 11 7.944 0.876 -3.797 1.00 0.00 H new ATOM 0 HG LEU A 11 7.203 -1.222 -4.167 1.00 0.00 H new ATOM 0 HD11 LEU A 11 7.368 -2.673 -2.220 1.00 0.00 H new ATOM 0 HD12 LEU A 11 8.658 -1.448 -2.254 1.00 0.00 H new ATOM 0 HD13 LEU A 11 7.275 -1.254 -1.151 1.00 0.00 H new ATOM 0 HD21 LEU A 11 5.146 -2.157 -3.187 1.00 0.00 H new ATOM 0 HD22 LEU A 11 4.961 -0.691 -2.194 1.00 0.00 H new ATOM 0 HD23 LEU A 11 4.849 -0.585 -3.967 1.00 0.00 H new ATOM 226 N ARG A 12 6.281 3.359 -2.164 1.00 0.00 N ATOM 227 CA ARG A 12 6.160 4.800 -2.352 1.00 0.00 C ATOM 228 C ARG A 12 6.481 5.564 -1.068 1.00 0.00 C ATOM 229 O ARG A 12 7.397 6.386 -1.038 1.00 0.00 O ATOM 230 CB ARG A 12 4.750 5.152 -2.848 1.00 0.00 C ATOM 231 CG ARG A 12 3.620 4.606 -1.979 1.00 0.00 C ATOM 232 CD ARG A 12 2.279 5.195 -2.385 1.00 0.00 C ATOM 233 NE ARG A 12 1.189 4.712 -1.540 1.00 0.00 N ATOM 234 CZ ARG A 12 -0.075 5.102 -1.674 1.00 0.00 C ATOM 235 NH1 ARG A 12 -0.406 5.983 -2.608 1.00 0.00 N ATOM 236 NH2 ARG A 12 -1.012 4.612 -0.873 1.00 0.00 N ATOM 0 H ARG A 12 5.400 2.851 -2.243 1.00 0.00 H new ATOM 0 HA ARG A 12 6.888 5.102 -3.105 1.00 0.00 H new ATOM 0 HB2 ARG A 12 4.658 6.237 -2.903 1.00 0.00 H new ATOM 0 HB3 ARG A 12 4.629 4.770 -3.862 1.00 0.00 H new ATOM 0 HG2 ARG A 12 3.584 3.520 -2.065 1.00 0.00 H new ATOM 0 HG3 ARG A 12 3.819 4.836 -0.932 1.00 0.00 H new ATOM 0 HD2 ARG A 12 2.328 6.282 -2.326 1.00 0.00 H new ATOM 0 HD3 ARG A 12 2.071 4.941 -3.424 1.00 0.00 H new ATOM 0 HE ARG A 12 1.410 4.038 -0.807 1.00 0.00 H new ATOM 0 HH11 ARG A 12 0.310 6.364 -3.227 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -1.377 6.280 -2.708 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -0.763 3.934 -0.152 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -1.981 4.913 -0.978 1.00 0.00 H new ATOM 250 N ARG A 13 5.725 5.287 -0.011 1.00 0.00 N ATOM 251 CA ARG A 13 5.931 5.945 1.274 1.00 0.00 C ATOM 252 C ARG A 13 6.813 5.097 2.184 1.00 0.00 C ATOM 253 O ARG A 13 6.819 5.357 3.406 1.00 0.00 O ATOM 254 CB ARG A 13 4.585 6.220 1.950 1.00 0.00 C ATOM 255 CG ARG A 13 3.718 7.215 1.194 1.00 0.00 C ATOM 256 CD ARG A 13 2.381 7.432 1.886 1.00 0.00 C ATOM 257 NE ARG A 13 1.572 6.216 1.913 1.00 0.00 N ATOM 258 CZ ARG A 13 0.363 6.146 2.462 1.00 0.00 C ATOM 259 NH1 ARG A 13 -0.172 7.214 3.039 1.00 0.00 N ATOM 260 NH2 ARG A 13 -0.312 5.005 2.435 1.00 0.00 N ATOM 0 H ARG A 13 4.962 4.610 -0.019 1.00 0.00 H new ATOM 0 HA ARG A 13 6.437 6.893 1.094 1.00 0.00 H new ATOM 0 HB2 ARG A 13 4.041 5.281 2.053 1.00 0.00 H new ATOM 0 HB3 ARG A 13 4.764 6.597 2.957 1.00 0.00 H new ATOM 0 HG2 ARG A 13 4.244 8.166 1.110 1.00 0.00 H new ATOM 0 HG3 ARG A 13 3.549 6.854 0.180 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.553 7.775 2.906 1.00 0.00 H new ATOM 0 HD3 ARG A 13 1.832 8.221 1.373 1.00 0.00 H new ATOM 0 HE ARG A 13 1.956 5.373 1.487 1.00 0.00 H new ATOM 0 HH11 ARG A 13 0.344 8.093 3.063 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -1.100 7.156 3.459 1.00 0.00 H new ATOM 0 HH21 ARG A 13 0.096 4.181 1.993 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -1.239 4.951 2.856 1.00 0.00 H new HETATM 274 N NH2 A 14 6.582 3.792 2.278 1.00 0.00 N TER 277 NH2 A 14