USER MOD reduce.3.24.130724 H: found=0, std=0, add=132, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 134 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+ 170:sc=-0.00574 (180deg=-0.118) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -7.233 -4.774 0.398 1.00 0.00 N ATOM 2 CA VAL A 1 -6.126 -3.831 0.100 1.00 0.00 C ATOM 3 C VAL A 1 -6.586 -2.747 -0.880 1.00 0.00 C ATOM 4 O VAL A 1 -5.904 -2.435 -1.857 1.00 0.00 O ATOM 5 CB VAL A 1 -4.900 -4.581 -0.473 1.00 0.00 C ATOM 6 CG1 VAL A 1 -5.230 -5.224 -1.813 1.00 0.00 C ATOM 7 CG2 VAL A 1 -3.697 -3.653 -0.591 1.00 0.00 C ATOM 0 H1 VAL A 1 -6.861 -5.591 0.924 1.00 0.00 H new ATOM 0 H2 VAL A 1 -7.955 -4.292 0.971 1.00 0.00 H new ATOM 0 H3 VAL A 1 -7.660 -5.101 -0.492 1.00 0.00 H new ATOM 0 HA VAL A 1 -5.833 -3.354 1.035 1.00 0.00 H new ATOM 0 HB VAL A 1 -4.639 -5.378 0.224 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -4.351 -5.744 -2.193 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -6.045 -5.936 -1.684 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -5.530 -4.453 -2.522 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -2.849 -4.206 -0.996 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -3.941 -2.824 -1.255 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -3.439 -3.265 0.394 1.00 0.00 H new ATOM 19 N ARG A 2 -7.755 -2.174 -0.608 1.00 0.00 N ATOM 20 CA ARG A 2 -8.306 -1.128 -1.463 1.00 0.00 C ATOM 21 C ARG A 2 -7.370 0.075 -1.521 1.00 0.00 C ATOM 22 O ARG A 2 -6.944 0.490 -2.599 1.00 0.00 O ATOM 23 CB ARG A 2 -9.683 -0.695 -0.954 1.00 0.00 C ATOM 24 CG ARG A 2 -10.706 -1.821 -0.918 1.00 0.00 C ATOM 25 CD ARG A 2 -10.958 -2.395 -2.305 1.00 0.00 C ATOM 26 NE ARG A 2 -11.956 -3.462 -2.287 1.00 0.00 N ATOM 27 CZ ARG A 2 -11.802 -4.615 -1.639 1.00 0.00 C ATOM 28 NH1 ARG A 2 -10.685 -4.862 -0.967 1.00 0.00 N ATOM 29 NH2 ARG A 2 -12.766 -5.524 -1.667 1.00 0.00 N ATOM 0 H ARG A 2 -8.337 -2.415 0.194 1.00 0.00 H new ATOM 0 HA ARG A 2 -8.411 -1.533 -2.469 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -9.576 -0.282 0.049 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -10.060 0.106 -1.590 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -10.354 -2.612 -0.255 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -11.642 -1.449 -0.502 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -11.291 -1.599 -2.971 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -10.023 -2.781 -2.712 1.00 0.00 H new ATOM 0 HE ARG A 2 -12.824 -3.315 -2.802 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -9.939 -4.167 -0.945 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -10.572 -5.747 -0.472 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -13.625 -5.340 -2.185 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -12.649 -6.407 -1.171 1.00 0.00 H new ATOM 43 N ARG A 3 -7.048 0.626 -0.354 1.00 0.00 N ATOM 44 CA ARG A 3 -6.155 1.777 -0.274 1.00 0.00 C ATOM 45 C ARG A 3 -4.701 1.329 -0.180 1.00 0.00 C ATOM 46 O ARG A 3 -3.828 1.875 -0.844 1.00 0.00 O ATOM 47 CB ARG A 3 -6.501 2.658 0.931 1.00 0.00 C ATOM 48 CG ARG A 3 -7.855 3.344 0.833 1.00 0.00 C ATOM 49 CD ARG A 3 -9.004 2.358 0.981 1.00 0.00 C ATOM 50 NE ARG A 3 -10.307 3.019 0.935 1.00 0.00 N ATOM 51 CZ ARG A 3 -10.768 3.675 -0.127 1.00 0.00 C ATOM 52 NH1 ARG A 3 -10.046 3.744 -1.238 1.00 0.00 N ATOM 53 NH2 ARG A 3 -11.958 4.259 -0.080 1.00 0.00 N ATOM 0 H ARG A 3 -7.392 0.295 0.547 1.00 0.00 H new ATOM 0 HA ARG A 3 -6.288 2.360 -1.185 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -6.481 2.046 1.832 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -5.728 3.418 1.045 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -7.931 4.109 1.606 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -7.935 3.853 -0.128 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -8.947 1.614 0.186 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -8.903 1.823 1.925 1.00 0.00 H new ATOM 0 HE ARG A 3 -10.897 2.975 1.766 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -9.132 3.293 -1.281 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -10.405 4.248 -2.049 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -12.519 4.205 0.770 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -12.312 4.762 -0.894 1.00 0.00 H new ATOM 67 N PHE A 4 -4.452 0.332 0.655 1.00 0.00 N ATOM 68 CA PHE A 4 -3.105 -0.196 0.850 1.00 0.00 C ATOM 69 C PHE A 4 -2.413 -0.453 -0.472 1.00 0.00 C ATOM 70 O PHE A 4 -1.192 -0.422 -0.569 1.00 0.00 O ATOM 71 CB PHE A 4 -3.168 -1.479 1.669 1.00 0.00 C ATOM 72 CG PHE A 4 -3.664 -1.259 3.066 1.00 0.00 C ATOM 73 CD1 PHE A 4 -3.901 0.024 3.530 1.00 0.00 C ATOM 74 CD2 PHE A 4 -3.920 -2.328 3.903 1.00 0.00 C ATOM 75 CE1 PHE A 4 -4.380 0.239 4.800 1.00 0.00 C ATOM 76 CE2 PHE A 4 -4.397 -2.122 5.182 1.00 0.00 C ATOM 77 CZ PHE A 4 -4.629 -0.835 5.633 1.00 0.00 C ATOM 0 H PHE A 4 -5.169 -0.132 1.213 1.00 0.00 H new ATOM 0 HA PHE A 4 -2.522 0.551 1.389 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -3.820 -2.193 1.166 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -2.175 -1.927 1.708 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -3.707 0.868 2.885 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -3.745 -3.335 3.553 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -4.562 1.246 5.146 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -4.589 -2.965 5.830 1.00 0.00 H new ATOM 0 HZ PHE A 4 -5.003 -0.670 6.633 1.00 0.00 H new ATOM 87 N ALA A 5 -3.200 -0.720 -1.485 1.00 0.00 N ATOM 88 CA ALA A 5 -2.666 -0.999 -2.797 1.00 0.00 C ATOM 89 C ALA A 5 -1.726 0.106 -3.288 1.00 0.00 C ATOM 90 O ALA A 5 -0.687 -0.184 -3.883 1.00 0.00 O ATOM 91 CB ALA A 5 -3.810 -1.206 -3.767 1.00 0.00 C ATOM 0 H ALA A 5 -4.218 -0.750 -1.426 1.00 0.00 H new ATOM 0 HA ALA A 5 -2.068 -1.908 -2.736 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -3.412 -1.417 -4.759 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -4.421 -2.045 -3.435 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -4.422 -0.305 -3.806 1.00 0.00 H new ATOM 97 N TRP A 6 -2.089 1.368 -3.055 1.00 0.00 N ATOM 98 CA TRP A 6 -1.258 2.485 -3.503 1.00 0.00 C ATOM 99 C TRP A 6 -0.181 2.874 -2.488 1.00 0.00 C ATOM 100 O TRP A 6 0.368 3.972 -2.581 1.00 0.00 O ATOM 101 CB TRP A 6 -2.118 3.714 -3.832 1.00 0.00 C ATOM 102 CG TRP A 6 -3.065 4.079 -2.740 1.00 0.00 C ATOM 103 CD1 TRP A 6 -4.401 3.851 -2.732 1.00 0.00 C ATOM 104 CD2 TRP A 6 -2.755 4.716 -1.490 1.00 0.00 C ATOM 105 NE1 TRP A 6 -4.945 4.292 -1.558 1.00 0.00 N ATOM 106 CE2 TRP A 6 -3.955 4.827 -0.772 1.00 0.00 C ATOM 107 CE3 TRP A 6 -1.583 5.193 -0.907 1.00 0.00 C ATOM 108 CZ2 TRP A 6 -4.011 5.393 0.506 1.00 0.00 C ATOM 109 CZ3 TRP A 6 -1.632 5.739 0.366 1.00 0.00 C ATOM 110 CH2 TRP A 6 -2.832 5.830 1.059 1.00 0.00 C ATOM 0 H TRP A 6 -2.941 1.640 -2.565 1.00 0.00 H new ATOM 0 HA TRP A 6 -0.752 2.138 -4.404 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -1.465 4.562 -4.036 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -2.683 3.520 -4.744 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -4.955 3.389 -3.536 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -5.932 4.233 -1.306 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -0.646 5.138 -1.441 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -4.946 5.483 1.038 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -0.723 6.099 0.826 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -2.838 6.253 2.053 1.00 0.00 H new ATOM 121 N TRP A 7 0.130 2.008 -1.511 1.00 0.00 N ATOM 122 CA TRP A 7 1.141 2.382 -0.517 1.00 0.00 C ATOM 123 C TRP A 7 1.592 1.263 0.401 1.00 0.00 C ATOM 124 O TRP A 7 2.767 1.181 0.736 1.00 0.00 O ATOM 125 CB TRP A 7 0.602 3.491 0.330 1.00 0.00 C ATOM 126 CG TRP A 7 -0.434 3.015 1.265 1.00 0.00 C ATOM 127 CD1 TRP A 7 -1.750 2.761 1.029 1.00 0.00 C ATOM 128 CD2 TRP A 7 -0.202 2.715 2.602 1.00 0.00 C ATOM 129 NE1 TRP A 7 -2.356 2.359 2.182 1.00 0.00 N ATOM 130 CE2 TRP A 7 -1.411 2.311 3.162 1.00 0.00 C ATOM 131 CE3 TRP A 7 0.930 2.762 3.375 1.00 0.00 C ATOM 132 CZ2 TRP A 7 -1.516 1.953 4.479 1.00 0.00 C ATOM 133 CZ3 TRP A 7 0.838 2.406 4.675 1.00 0.00 C ATOM 134 CH2 TRP A 7 -0.379 1.999 5.232 1.00 0.00 C ATOM 0 H TRP A 7 -0.284 1.084 -1.391 1.00 0.00 H new ATOM 0 HA TRP A 7 2.019 2.676 -1.093 1.00 0.00 H new ATOM 0 HB2 TRP A 7 1.417 3.947 0.892 1.00 0.00 H new ATOM 0 HB3 TRP A 7 0.184 4.267 -0.311 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -2.240 2.863 0.072 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -3.345 2.133 2.292 1.00 0.00 H new ATOM 0 HE3 TRP A 7 1.874 3.076 2.954 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -2.460 1.647 4.905 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 1.721 2.436 5.296 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -0.419 1.717 6.274 1.00 0.00 H new ATOM 145 N TRP A 8 0.688 0.427 0.854 1.00 0.00 N ATOM 146 CA TRP A 8 1.090 -0.637 1.743 1.00 0.00 C ATOM 147 C TRP A 8 2.293 -1.313 1.122 1.00 0.00 C ATOM 148 O TRP A 8 3.227 -1.731 1.806 1.00 0.00 O ATOM 149 CB TRP A 8 -0.049 -1.610 1.947 1.00 0.00 C ATOM 150 CG TRP A 8 0.058 -2.862 1.148 1.00 0.00 C ATOM 151 CD1 TRP A 8 -0.571 -3.152 -0.021 1.00 0.00 C ATOM 152 CD2 TRP A 8 0.832 -4.000 1.487 1.00 0.00 C ATOM 153 NE1 TRP A 8 -0.252 -4.427 -0.422 1.00 0.00 N ATOM 154 CE2 TRP A 8 0.613 -4.968 0.493 1.00 0.00 C ATOM 155 CE3 TRP A 8 1.686 -4.286 2.546 1.00 0.00 C ATOM 156 CZ2 TRP A 8 1.218 -6.216 0.531 1.00 0.00 C ATOM 157 CZ3 TRP A 8 2.292 -5.527 2.586 1.00 0.00 C ATOM 158 CH2 TRP A 8 2.050 -6.481 1.583 1.00 0.00 C ATOM 0 H TRP A 8 -0.306 0.459 0.629 1.00 0.00 H new ATOM 0 HA TRP A 8 1.351 -0.247 2.727 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -0.102 -1.872 3.004 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -0.985 -1.112 1.695 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -1.225 -2.480 -0.556 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -0.600 -4.893 -1.260 1.00 0.00 H new ATOM 0 HE3 TRP A 8 1.871 -3.555 3.319 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 1.039 -6.950 -0.241 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 2.961 -5.767 3.399 1.00 0.00 H new ATOM 0 HH2 TRP A 8 2.532 -7.445 1.645 1.00 0.00 H new ATOM 169 N ALA A 9 2.267 -1.355 -0.205 1.00 0.00 N ATOM 170 CA ALA A 9 3.355 -1.908 -0.967 1.00 0.00 C ATOM 171 C ALA A 9 4.521 -0.919 -0.924 1.00 0.00 C ATOM 172 O ALA A 9 5.681 -1.295 -0.756 1.00 0.00 O ATOM 173 CB ALA A 9 2.913 -2.179 -2.395 1.00 0.00 C ATOM 0 H ALA A 9 1.492 -1.007 -0.770 1.00 0.00 H new ATOM 0 HA ALA A 9 3.673 -2.859 -0.540 1.00 0.00 H new ATOM 0 HB1 ALA A 9 3.746 -2.597 -2.960 1.00 0.00 H new ATOM 0 HB2 ALA A 9 2.085 -2.888 -2.391 1.00 0.00 H new ATOM 0 HB3 ALA A 9 2.591 -1.247 -2.859 1.00 0.00 H new ATOM 179 N PHE A 10 4.159 0.366 -1.029 1.00 0.00 N ATOM 180 CA PHE A 10 5.101 1.487 -0.957 1.00 0.00 C ATOM 181 C PHE A 10 6.020 1.305 0.254 1.00 0.00 C ATOM 182 O PHE A 10 7.211 1.613 0.200 1.00 0.00 O ATOM 183 CB PHE A 10 4.279 2.800 -0.864 1.00 0.00 C ATOM 184 CG PHE A 10 4.968 4.007 -0.280 1.00 0.00 C ATOM 185 CD1 PHE A 10 6.301 4.281 -0.544 1.00 0.00 C ATOM 186 CD2 PHE A 10 4.253 4.881 0.541 1.00 0.00 C ATOM 187 CE1 PHE A 10 6.913 5.396 -0.003 1.00 0.00 C ATOM 188 CE2 PHE A 10 4.865 5.996 1.081 1.00 0.00 C ATOM 189 CZ PHE A 10 6.195 6.254 0.809 1.00 0.00 C ATOM 0 H PHE A 10 3.192 0.658 -1.168 1.00 0.00 H new ATOM 0 HA PHE A 10 5.734 1.528 -1.844 1.00 0.00 H new ATOM 0 HB2 PHE A 10 3.940 3.058 -1.867 1.00 0.00 H new ATOM 0 HB3 PHE A 10 3.388 2.599 -0.269 1.00 0.00 H new ATOM 0 HD1 PHE A 10 6.867 3.616 -1.179 1.00 0.00 H new ATOM 0 HD2 PHE A 10 3.213 4.684 0.756 1.00 0.00 H new ATOM 0 HE1 PHE A 10 7.953 5.597 -0.215 1.00 0.00 H new ATOM 0 HE2 PHE A 10 4.304 6.666 1.716 1.00 0.00 H new ATOM 0 HZ PHE A 10 6.673 7.126 1.231 1.00 0.00 H new ATOM 199 N LEU A 11 5.452 0.779 1.337 1.00 0.00 N ATOM 200 CA LEU A 11 6.201 0.527 2.564 1.00 0.00 C ATOM 201 C LEU A 11 7.238 -0.568 2.350 1.00 0.00 C ATOM 202 O LEU A 11 8.404 -0.421 2.718 1.00 0.00 O ATOM 203 CB LEU A 11 5.254 0.075 3.673 1.00 0.00 C ATOM 204 CG LEU A 11 4.032 0.957 3.901 1.00 0.00 C ATOM 205 CD1 LEU A 11 3.037 0.236 4.793 1.00 0.00 C ATOM 206 CD2 LEU A 11 4.439 2.288 4.515 1.00 0.00 C ATOM 0 H LEU A 11 4.467 0.518 1.388 1.00 0.00 H new ATOM 0 HA LEU A 11 6.700 1.455 2.845 1.00 0.00 H new ATOM 0 HB2 LEU A 11 4.913 -0.935 3.445 1.00 0.00 H new ATOM 0 HB3 LEU A 11 5.817 0.018 4.605 1.00 0.00 H new ATOM 0 HG LEU A 11 3.559 1.161 2.940 1.00 0.00 H new ATOM 0 HD11 LEU A 11 2.165 0.871 4.953 1.00 0.00 H new ATOM 0 HD12 LEU A 11 2.727 -0.693 4.315 1.00 0.00 H new ATOM 0 HD13 LEU A 11 3.504 0.012 5.752 1.00 0.00 H new ATOM 0 HD21 LEU A 11 3.553 2.903 4.670 1.00 0.00 H new ATOM 0 HD22 LEU A 11 4.931 2.112 5.472 1.00 0.00 H new ATOM 0 HD23 LEU A 11 5.126 2.804 3.844 1.00 0.00 H new ATOM 218 N ARG A 12 6.785 -1.676 1.771 1.00 0.00 N ATOM 219 CA ARG A 12 7.642 -2.827 1.517 1.00 0.00 C ATOM 220 C ARG A 12 8.929 -2.414 0.816 1.00 0.00 C ATOM 221 O ARG A 12 10.027 -2.618 1.333 1.00 0.00 O ATOM 222 CB ARG A 12 6.905 -3.844 0.646 1.00 0.00 C ATOM 223 CG ARG A 12 5.539 -4.231 1.168 1.00 0.00 C ATOM 224 CD ARG A 12 4.883 -5.257 0.261 1.00 0.00 C ATOM 225 NE ARG A 12 4.840 -4.808 -1.128 1.00 0.00 N ATOM 226 CZ ARG A 12 4.343 -5.534 -2.124 1.00 0.00 C ATOM 227 NH1 ARG A 12 3.844 -6.740 -1.886 1.00 0.00 N ATOM 228 NH2 ARG A 12 4.346 -5.055 -3.360 1.00 0.00 N ATOM 0 H ARG A 12 5.819 -1.800 1.467 1.00 0.00 H new ATOM 0 HA ARG A 12 7.895 -3.272 2.479 1.00 0.00 H new ATOM 0 HB2 ARG A 12 6.795 -3.434 -0.358 1.00 0.00 H new ATOM 0 HB3 ARG A 12 7.516 -4.742 0.559 1.00 0.00 H new ATOM 0 HG2 ARG A 12 5.632 -4.637 2.175 1.00 0.00 H new ATOM 0 HG3 ARG A 12 4.908 -3.345 1.238 1.00 0.00 H new ATOM 0 HD2 ARG A 12 5.430 -6.198 0.322 1.00 0.00 H new ATOM 0 HD3 ARG A 12 3.870 -5.455 0.610 1.00 0.00 H new ATOM 0 HE ARG A 12 5.213 -3.884 -1.346 1.00 0.00 H new ATOM 0 HH11 ARG A 12 3.841 -7.112 -0.936 1.00 0.00 H new ATOM 0 HH12 ARG A 12 3.463 -7.295 -2.653 1.00 0.00 H new ATOM 0 HH21 ARG A 12 4.730 -4.129 -3.547 1.00 0.00 H new ATOM 0 HH22 ARG A 12 3.964 -5.613 -4.124 1.00 0.00 H new ATOM 242 N ARG A 13 8.779 -1.838 -0.370 1.00 0.00 N ATOM 243 CA ARG A 13 9.919 -1.398 -1.160 1.00 0.00 C ATOM 244 C ARG A 13 10.517 -0.114 -0.596 1.00 0.00 C ATOM 245 O ARG A 13 11.747 0.064 -0.717 1.00 0.00 O ATOM 246 CB ARG A 13 9.495 -1.216 -2.623 1.00 0.00 C ATOM 247 CG ARG A 13 8.410 -0.173 -2.842 1.00 0.00 C ATOM 248 CD ARG A 13 8.978 1.232 -2.841 1.00 0.00 C ATOM 249 NE ARG A 13 9.923 1.443 -3.936 1.00 0.00 N ATOM 250 CZ ARG A 13 9.596 1.374 -5.225 1.00 0.00 C ATOM 251 NH1 ARG A 13 8.344 1.123 -5.587 1.00 0.00 N ATOM 252 NH2 ARG A 13 10.523 1.562 -6.154 1.00 0.00 N ATOM 0 H ARG A 13 7.874 -1.665 -0.807 1.00 0.00 H new ATOM 0 HA ARG A 13 10.694 -2.163 -1.113 1.00 0.00 H new ATOM 0 HB2 ARG A 13 10.371 -0.939 -3.210 1.00 0.00 H new ATOM 0 HB3 ARG A 13 9.143 -2.173 -3.008 1.00 0.00 H new ATOM 0 HG2 ARG A 13 7.909 -0.363 -3.791 1.00 0.00 H new ATOM 0 HG3 ARG A 13 7.656 -0.262 -2.060 1.00 0.00 H new ATOM 0 HD2 ARG A 13 8.164 1.952 -2.922 1.00 0.00 H new ATOM 0 HD3 ARG A 13 9.477 1.420 -1.890 1.00 0.00 H new ATOM 0 HE ARG A 13 10.892 1.656 -3.698 1.00 0.00 H new ATOM 0 HH11 ARG A 13 7.626 0.982 -4.876 1.00 0.00 H new ATOM 0 HH12 ARG A 13 8.100 1.071 -6.576 1.00 0.00 H new ATOM 0 HH21 ARG A 13 11.486 1.759 -5.881 1.00 0.00 H new ATOM 0 HH22 ARG A 13 10.273 1.509 -7.142 1.00 0.00 H new HETATM 266 N NH2 A 14 10.036 0.383 0.538 1.00 0.00 N TER 269 NH2 A 14