USER MOD reduce.3.24.130724 H: found=0, std=0, add=134, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 136 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=-0.00865 (180deg=-0.207) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -5.660 -3.547 -5.272 1.00 0.00 N ATOM 2 CA VAL A 1 -4.930 -2.264 -5.435 1.00 0.00 C ATOM 3 C VAL A 1 -5.844 -1.078 -5.112 1.00 0.00 C ATOM 4 O VAL A 1 -5.850 -0.062 -5.809 1.00 0.00 O ATOM 5 CB VAL A 1 -4.367 -2.130 -6.869 1.00 0.00 C ATOM 6 CG1 VAL A 1 -5.492 -2.055 -7.891 1.00 0.00 C ATOM 7 CG2 VAL A 1 -3.443 -0.925 -6.982 1.00 0.00 C ATOM 0 H1 VAL A 1 -5.085 -4.325 -5.654 1.00 0.00 H new ATOM 0 H2 VAL A 1 -5.844 -3.716 -4.262 1.00 0.00 H new ATOM 0 H3 VAL A 1 -6.563 -3.500 -5.785 1.00 0.00 H new ATOM 0 HA VAL A 1 -4.094 -2.261 -4.735 1.00 0.00 H new ATOM 0 HB VAL A 1 -3.779 -3.022 -7.084 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -5.069 -1.961 -8.891 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -6.095 -2.961 -7.836 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -6.119 -1.189 -7.679 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -3.061 -0.854 -8.000 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -3.996 -0.018 -6.738 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -2.610 -1.039 -6.289 1.00 0.00 H new ATOM 19 N ARG A 2 -6.620 -1.220 -4.042 1.00 0.00 N ATOM 20 CA ARG A 2 -7.542 -0.173 -3.614 1.00 0.00 C ATOM 21 C ARG A 2 -6.786 1.030 -3.040 1.00 0.00 C ATOM 22 O ARG A 2 -5.777 1.460 -3.598 1.00 0.00 O ATOM 23 CB ARG A 2 -8.518 -0.728 -2.579 1.00 0.00 C ATOM 24 CG ARG A 2 -7.838 -1.237 -1.321 1.00 0.00 C ATOM 25 CD ARG A 2 -8.848 -1.544 -0.235 1.00 0.00 C ATOM 26 NE ARG A 2 -9.834 -0.475 -0.085 1.00 0.00 N ATOM 27 CZ ARG A 2 -10.849 -0.521 0.773 1.00 0.00 C ATOM 28 NH1 ARG A 2 -11.006 -1.572 1.566 1.00 0.00 N ATOM 29 NH2 ARG A 2 -11.708 0.487 0.839 1.00 0.00 N ATOM 0 H ARG A 2 -6.629 -2.053 -3.453 1.00 0.00 H new ATOM 0 HA ARG A 2 -8.100 0.167 -4.486 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -9.231 0.051 -2.308 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -9.089 -1.540 -3.028 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -7.266 -2.135 -1.553 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -7.129 -0.491 -0.961 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -9.359 -2.478 -0.469 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -8.328 -1.693 0.711 1.00 0.00 H new ATOM 0 HE ARG A 2 -9.738 0.354 -0.672 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -10.347 -2.349 1.519 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -11.786 -1.603 2.223 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -11.590 1.298 0.232 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -12.486 0.451 1.497 1.00 0.00 H new ATOM 43 N ARG A 3 -7.278 1.566 -1.921 1.00 0.00 N ATOM 44 CA ARG A 3 -6.646 2.709 -1.277 1.00 0.00 C ATOM 45 C ARG A 3 -5.266 2.332 -0.760 1.00 0.00 C ATOM 46 O ARG A 3 -4.256 2.891 -1.189 1.00 0.00 O ATOM 47 CB ARG A 3 -7.517 3.214 -0.125 1.00 0.00 C ATOM 48 CG ARG A 3 -8.910 3.639 -0.555 1.00 0.00 C ATOM 49 CD ARG A 3 -9.744 4.082 0.636 1.00 0.00 C ATOM 50 NE ARG A 3 -9.136 5.206 1.341 1.00 0.00 N ATOM 51 CZ ARG A 3 -9.646 5.751 2.442 1.00 0.00 C ATOM 52 NH1 ARG A 3 -10.763 5.269 2.970 1.00 0.00 N ATOM 53 NH2 ARG A 3 -9.035 6.777 3.018 1.00 0.00 N ATOM 0 H ARG A 3 -8.113 1.223 -1.445 1.00 0.00 H new ATOM 0 HA ARG A 3 -6.537 3.505 -2.014 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -7.602 2.429 0.626 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -7.020 4.059 0.352 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -8.838 4.454 -1.275 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -9.406 2.810 -1.061 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -10.741 4.363 0.296 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -9.866 3.246 1.324 1.00 0.00 H new ATOM 0 HE ARG A 3 -8.270 5.596 0.968 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -11.234 4.478 2.532 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -11.151 5.690 3.814 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -8.174 7.148 2.617 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -9.426 7.195 3.862 1.00 0.00 H new ATOM 67 N PHE A 4 -5.229 1.361 0.148 1.00 0.00 N ATOM 68 CA PHE A 4 -3.972 0.884 0.708 1.00 0.00 C ATOM 69 C PHE A 4 -4.026 -0.625 0.910 1.00 0.00 C ATOM 70 O PHE A 4 -4.981 -1.155 1.479 1.00 0.00 O ATOM 71 CB PHE A 4 -3.640 1.542 2.049 1.00 0.00 C ATOM 72 CG PHE A 4 -3.767 3.043 2.083 1.00 0.00 C ATOM 73 CD1 PHE A 4 -5.011 3.653 2.060 1.00 0.00 C ATOM 74 CD2 PHE A 4 -2.638 3.843 2.162 1.00 0.00 C ATOM 75 CE1 PHE A 4 -5.126 5.030 2.108 1.00 0.00 C ATOM 76 CE2 PHE A 4 -2.747 5.219 2.213 1.00 0.00 C ATOM 77 CZ PHE A 4 -3.992 5.814 2.184 1.00 0.00 C ATOM 0 H PHE A 4 -6.057 0.890 0.511 1.00 0.00 H new ATOM 0 HA PHE A 4 -3.193 1.150 -0.006 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -4.295 1.122 2.812 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -2.619 1.275 2.322 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -5.902 3.045 2.004 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -1.660 3.385 2.184 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -6.102 5.492 2.086 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -1.858 5.829 2.276 1.00 0.00 H new ATOM 0 HZ PHE A 4 -4.079 6.890 2.221 1.00 0.00 H new ATOM 87 N PRO A 5 -2.992 -1.334 0.445 1.00 0.00 N ATOM 88 CA PRO A 5 -2.904 -2.780 0.568 1.00 0.00 C ATOM 89 C PRO A 5 -2.403 -3.214 1.947 1.00 0.00 C ATOM 90 O PRO A 5 -3.134 -3.130 2.934 1.00 0.00 O ATOM 91 CB PRO A 5 -1.923 -3.172 -0.539 1.00 0.00 C ATOM 92 CG PRO A 5 -1.097 -1.954 -0.811 1.00 0.00 C ATOM 93 CD PRO A 5 -1.826 -0.762 -0.238 1.00 0.00 C ATOM 0 HA PRO A 5 -3.875 -3.266 0.468 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -1.296 -4.007 -0.226 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -2.454 -3.491 -1.436 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -0.111 -2.053 -0.357 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -0.944 -1.828 -1.883 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -1.194 -0.206 0.455 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -2.127 -0.067 -1.022 1.00 0.00 H new ATOM 101 N TRP A 6 -1.160 -3.681 2.007 1.00 0.00 N ATOM 102 CA TRP A 6 -0.563 -4.133 3.259 1.00 0.00 C ATOM 103 C TRP A 6 0.935 -4.344 3.079 1.00 0.00 C ATOM 104 O TRP A 6 1.734 -4.035 3.963 1.00 0.00 O ATOM 105 CB TRP A 6 -1.236 -5.427 3.718 1.00 0.00 C ATOM 106 CG TRP A 6 -1.253 -6.490 2.662 1.00 0.00 C ATOM 107 CD1 TRP A 6 -1.999 -6.496 1.518 1.00 0.00 C ATOM 108 CD2 TRP A 6 -0.500 -7.709 2.657 1.00 0.00 C ATOM 109 NE1 TRP A 6 -1.749 -7.639 0.797 1.00 0.00 N ATOM 110 CE2 TRP A 6 -0.834 -8.400 1.477 1.00 0.00 C ATOM 111 CE3 TRP A 6 0.426 -8.281 3.533 1.00 0.00 C ATOM 112 CZ2 TRP A 6 -0.274 -9.634 1.153 1.00 0.00 C ATOM 113 CZ3 TRP A 6 0.980 -9.505 3.211 1.00 0.00 C ATOM 114 CH2 TRP A 6 0.629 -10.170 2.029 1.00 0.00 C ATOM 0 H TRP A 6 -0.543 -3.757 1.198 1.00 0.00 H new ATOM 0 HA TRP A 6 -0.714 -3.370 4.023 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -0.717 -5.807 4.598 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -2.260 -5.209 4.021 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -2.685 -5.716 1.223 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -2.175 -7.881 -0.098 1.00 0.00 H new ATOM 0 HE3 TRP A 6 0.704 -7.775 4.446 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -0.543 -10.149 0.243 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 1.696 -9.957 3.882 1.00 0.00 H new ATOM 0 HH2 TRP A 6 1.081 -11.125 1.805 1.00 0.00 H new ATOM 125 N TRP A 7 1.299 -4.864 1.915 1.00 0.00 N ATOM 126 CA TRP A 7 2.693 -5.121 1.573 1.00 0.00 C ATOM 127 C TRP A 7 3.417 -3.834 1.196 1.00 0.00 C ATOM 128 O TRP A 7 4.577 -3.871 0.783 1.00 0.00 O ATOM 129 CB TRP A 7 2.752 -6.096 0.390 1.00 0.00 C ATOM 130 CG TRP A 7 1.875 -5.685 -0.766 1.00 0.00 C ATOM 131 CD1 TRP A 7 0.777 -6.351 -1.230 1.00 0.00 C ATOM 132 CD2 TRP A 7 2.020 -4.525 -1.608 1.00 0.00 C ATOM 133 NE1 TRP A 7 0.223 -5.673 -2.291 1.00 0.00 N ATOM 134 CE2 TRP A 7 0.969 -4.552 -2.543 1.00 0.00 C ATOM 135 CE3 TRP A 7 2.930 -3.465 -1.661 1.00 0.00 C ATOM 136 CZ2 TRP A 7 0.808 -3.560 -3.511 1.00 0.00 C ATOM 137 CZ3 TRP A 7 2.768 -2.486 -2.617 1.00 0.00 C ATOM 138 CH2 TRP A 7 1.717 -2.537 -3.529 1.00 0.00 C ATOM 0 H TRP A 7 0.638 -5.120 1.181 1.00 0.00 H new ATOM 0 HA TRP A 7 3.186 -5.550 2.446 1.00 0.00 H new ATOM 0 HB2 TRP A 7 3.783 -6.175 0.045 1.00 0.00 H new ATOM 0 HB3 TRP A 7 2.452 -7.087 0.730 1.00 0.00 H new ATOM 0 HD1 TRP A 7 0.398 -7.277 -0.823 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -0.609 -5.959 -2.807 1.00 0.00 H new ATOM 0 HE3 TRP A 7 3.751 -3.414 -0.961 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -0.005 -3.598 -4.221 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 3.468 -1.665 -2.660 1.00 0.00 H new ATOM 0 HH2 TRP A 7 1.617 -1.753 -4.265 1.00 0.00 H new ATOM 149 N TRP A 8 2.714 -2.705 1.284 1.00 0.00 N ATOM 150 CA TRP A 8 3.277 -1.419 0.891 1.00 0.00 C ATOM 151 C TRP A 8 4.508 -1.021 1.694 1.00 0.00 C ATOM 152 O TRP A 8 5.358 -1.854 2.008 1.00 0.00 O ATOM 153 CB TRP A 8 2.207 -0.330 0.951 1.00 0.00 C ATOM 154 CG TRP A 8 1.326 -0.391 2.157 1.00 0.00 C ATOM 155 CD1 TRP A 8 0.164 -1.085 2.264 1.00 0.00 C ATOM 156 CD2 TRP A 8 1.499 0.295 3.402 1.00 0.00 C ATOM 157 NE1 TRP A 8 -0.389 -0.902 3.506 1.00 0.00 N ATOM 158 CE2 TRP A 8 0.410 -0.056 4.222 1.00 0.00 C ATOM 159 CE3 TRP A 8 2.469 1.162 3.910 1.00 0.00 C ATOM 160 CZ2 TRP A 8 0.264 0.430 5.515 1.00 0.00 C ATOM 161 CZ3 TRP A 8 2.322 1.646 5.194 1.00 0.00 C ATOM 162 CH2 TRP A 8 1.227 1.278 5.983 1.00 0.00 C ATOM 0 H TRP A 8 1.754 -2.658 1.624 1.00 0.00 H new ATOM 0 HA TRP A 8 3.619 -1.532 -0.138 1.00 0.00 H new ATOM 0 HB2 TRP A 8 2.696 0.644 0.923 1.00 0.00 H new ATOM 0 HB3 TRP A 8 1.585 -0.400 0.059 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -0.264 -1.695 1.482 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -1.254 -1.327 3.840 1.00 0.00 H new ATOM 0 HE3 TRP A 8 3.319 1.449 3.309 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -0.580 0.148 6.127 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 3.064 2.320 5.596 1.00 0.00 H new ATOM 0 HH2 TRP A 8 1.141 1.673 6.984 1.00 0.00 H new ATOM 173 N ALA A 9 4.618 0.276 1.967 1.00 0.00 N ATOM 174 CA ALA A 9 5.764 0.823 2.672 1.00 0.00 C ATOM 175 C ALA A 9 6.969 0.804 1.740 1.00 0.00 C ATOM 176 O ALA A 9 8.089 0.494 2.145 1.00 0.00 O ATOM 177 CB ALA A 9 6.050 0.054 3.957 1.00 0.00 C ATOM 0 H ALA A 9 3.918 0.970 1.706 1.00 0.00 H new ATOM 0 HA ALA A 9 5.546 1.850 2.964 1.00 0.00 H new ATOM 0 HB1 ALA A 9 6.914 0.491 4.458 1.00 0.00 H new ATOM 0 HB2 ALA A 9 5.183 0.109 4.615 1.00 0.00 H new ATOM 0 HB3 ALA A 9 6.258 -0.989 3.718 1.00 0.00 H new ATOM 183 N PHE A 10 6.706 1.132 0.475 1.00 0.00 N ATOM 184 CA PHE A 10 7.733 1.153 -0.560 1.00 0.00 C ATOM 185 C PHE A 10 7.329 2.098 -1.689 1.00 0.00 C ATOM 186 O PHE A 10 8.013 3.084 -1.966 1.00 0.00 O ATOM 187 CB PHE A 10 7.930 -0.257 -1.125 1.00 0.00 C ATOM 188 CG PHE A 10 9.005 -0.347 -2.173 1.00 0.00 C ATOM 189 CD1 PHE A 10 10.278 0.145 -1.926 1.00 0.00 C ATOM 190 CD2 PHE A 10 8.742 -0.923 -3.405 1.00 0.00 C ATOM 191 CE1 PHE A 10 11.266 0.064 -2.889 1.00 0.00 C ATOM 192 CE2 PHE A 10 9.726 -1.007 -4.372 1.00 0.00 C ATOM 193 CZ PHE A 10 10.990 -0.513 -4.113 1.00 0.00 C ATOM 0 H PHE A 10 5.777 1.390 0.142 1.00 0.00 H new ATOM 0 HA PHE A 10 8.665 1.504 -0.118 1.00 0.00 H new ATOM 0 HB2 PHE A 10 8.175 -0.935 -0.307 1.00 0.00 H new ATOM 0 HB3 PHE A 10 6.989 -0.601 -1.553 1.00 0.00 H new ATOM 0 HD1 PHE A 10 10.500 0.597 -0.970 1.00 0.00 H new ATOM 0 HD2 PHE A 10 7.756 -1.311 -3.613 1.00 0.00 H new ATOM 0 HE1 PHE A 10 12.253 0.452 -2.685 1.00 0.00 H new ATOM 0 HE2 PHE A 10 9.507 -1.458 -5.329 1.00 0.00 H new ATOM 0 HZ PHE A 10 11.761 -0.578 -4.867 1.00 0.00 H new ATOM 203 N LEU A 11 6.204 1.788 -2.326 1.00 0.00 N ATOM 204 CA LEU A 11 5.682 2.600 -3.418 1.00 0.00 C ATOM 205 C LEU A 11 4.442 3.359 -2.970 1.00 0.00 C ATOM 206 O LEU A 11 4.082 4.387 -3.545 1.00 0.00 O ATOM 207 CB LEU A 11 5.360 1.725 -4.637 1.00 0.00 C ATOM 208 CG LEU A 11 4.463 0.507 -4.375 1.00 0.00 C ATOM 209 CD1 LEU A 11 3.014 0.926 -4.176 1.00 0.00 C ATOM 210 CD2 LEU A 11 4.575 -0.486 -5.522 1.00 0.00 C ATOM 0 H LEU A 11 5.633 0.973 -2.102 1.00 0.00 H new ATOM 0 HA LEU A 11 6.447 3.321 -3.704 1.00 0.00 H new ATOM 0 HB2 LEU A 11 4.880 2.349 -5.390 1.00 0.00 H new ATOM 0 HB3 LEU A 11 6.299 1.374 -5.065 1.00 0.00 H new ATOM 0 HG LEU A 11 4.803 0.026 -3.458 1.00 0.00 H new ATOM 0 HD11 LEU A 11 2.402 0.043 -3.992 1.00 0.00 H new ATOM 0 HD12 LEU A 11 2.944 1.600 -3.322 1.00 0.00 H new ATOM 0 HD13 LEU A 11 2.656 1.436 -5.071 1.00 0.00 H new ATOM 0 HD21 LEU A 11 3.934 -1.345 -5.324 1.00 0.00 H new ATOM 0 HD22 LEU A 11 4.263 -0.007 -6.450 1.00 0.00 H new ATOM 0 HD23 LEU A 11 5.609 -0.819 -5.616 1.00 0.00 H new ATOM 222 N ARG A 12 3.792 2.827 -1.943 1.00 0.00 N ATOM 223 CA ARG A 12 2.581 3.418 -1.397 1.00 0.00 C ATOM 224 C ARG A 12 2.788 4.888 -1.050 1.00 0.00 C ATOM 225 O ARG A 12 2.213 5.773 -1.685 1.00 0.00 O ATOM 226 CB ARG A 12 2.176 2.638 -0.149 1.00 0.00 C ATOM 227 CG ARG A 12 0.950 3.176 0.564 1.00 0.00 C ATOM 228 CD ARG A 12 -0.233 2.238 0.424 1.00 0.00 C ATOM 229 NE ARG A 12 -0.489 1.881 -0.969 1.00 0.00 N ATOM 230 CZ ARG A 12 -0.857 2.756 -1.903 1.00 0.00 C ATOM 231 NH1 ARG A 12 -1.034 4.034 -1.592 1.00 0.00 N ATOM 232 NH2 ARG A 12 -1.054 2.351 -3.150 1.00 0.00 N ATOM 0 H ARG A 12 4.090 1.975 -1.467 1.00 0.00 H new ATOM 0 HA ARG A 12 1.792 3.366 -2.148 1.00 0.00 H new ATOM 0 HB2 ARG A 12 1.991 1.601 -0.429 1.00 0.00 H new ATOM 0 HB3 ARG A 12 3.013 2.635 0.549 1.00 0.00 H new ATOM 0 HG2 ARG A 12 1.177 3.321 1.620 1.00 0.00 H new ATOM 0 HG3 ARG A 12 0.691 4.153 0.156 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -0.047 1.332 1.002 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -1.121 2.709 0.846 1.00 0.00 H new ATOM 0 HE ARG A 12 -0.380 0.904 -1.242 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -0.888 4.351 -0.633 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -1.316 4.700 -2.312 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -0.924 1.369 -3.394 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -1.336 3.021 -3.865 1.00 0.00 H new ATOM 246 N ARG A 13 3.614 5.141 -0.041 1.00 0.00 N ATOM 247 CA ARG A 13 3.899 6.502 0.388 1.00 0.00 C ATOM 248 C ARG A 13 5.015 7.116 -0.450 1.00 0.00 C ATOM 249 O ARG A 13 4.695 7.819 -1.431 1.00 0.00 O ATOM 250 CB ARG A 13 4.277 6.534 1.872 1.00 0.00 C ATOM 251 CG ARG A 13 3.134 6.170 2.812 1.00 0.00 C ATOM 252 CD ARG A 13 2.867 4.670 2.840 1.00 0.00 C ATOM 253 NE ARG A 13 4.030 3.915 3.301 1.00 0.00 N ATOM 254 CZ ARG A 13 4.563 4.041 4.515 1.00 0.00 C ATOM 255 NH1 ARG A 13 4.031 4.880 5.395 1.00 0.00 N ATOM 256 NH2 ARG A 13 5.626 3.324 4.851 1.00 0.00 N ATOM 0 H ARG A 13 4.097 4.420 0.494 1.00 0.00 H new ATOM 0 HA ARG A 13 2.995 7.093 0.244 1.00 0.00 H new ATOM 0 HB2 ARG A 13 5.105 5.845 2.040 1.00 0.00 H new ATOM 0 HB3 ARG A 13 4.636 7.532 2.123 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.370 6.514 3.819 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.229 6.693 2.501 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.019 4.465 3.494 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.588 4.333 1.842 1.00 0.00 H new ATOM 0 HE ARG A 13 4.459 3.252 2.655 1.00 0.00 H new ATOM 0 HH11 ARG A 13 3.211 5.431 5.143 1.00 0.00 H new ATOM 0 HH12 ARG A 13 4.442 4.973 6.324 1.00 0.00 H new ATOM 0 HH21 ARG A 13 6.036 2.675 4.180 1.00 0.00 H new ATOM 0 HH22 ARG A 13 6.034 3.421 5.781 1.00 0.00 H new HETATM 270 N NH2 A 14 5.586 6.389 -1.404 1.00 0.00 N TER 273 NH2 A 14