USER MOD reduce.3.24.130724 H: found=0, std=0, add=141, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 139 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 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 1.033 12.540 -2.438 1.00 0.00 N ATOM 2 CA PRO A 1 1.592 12.142 -3.709 1.00 0.00 C ATOM 3 C PRO A 1 2.351 10.800 -3.650 1.00 0.00 C ATOM 4 O PRO A 1 2.991 10.394 -4.634 1.00 0.00 O ATOM 5 CB PRO A 1 2.555 13.279 -3.999 1.00 0.00 C ATOM 6 CG PRO A 1 3.077 13.681 -2.656 1.00 0.00 C ATOM 7 CD PRO A 1 1.988 13.360 -1.660 1.00 0.00 C ATOM 0 H2 PRO A 1 0.779 11.710 -1.902 1.00 0.00 H new ATOM 0 H3 PRO A 1 0.175 13.069 -2.593 1.00 0.00 H new ATOM 0 HA PRO A 1 0.823 11.981 -4.465 1.00 0.00 H new ATOM 0 HB2 PRO A 1 3.361 12.957 -4.658 1.00 0.00 H new ATOM 0 HB3 PRO A 1 2.051 14.109 -4.494 1.00 0.00 H new ATOM 0 HG2 PRO A 1 3.993 13.140 -2.418 1.00 0.00 H new ATOM 0 HG3 PRO A 1 3.320 14.743 -2.636 1.00 0.00 H new ATOM 0 HD2 PRO A 1 2.379 12.814 -0.802 1.00 0.00 H new ATOM 0 HD3 PRO A 1 1.518 14.265 -1.275 1.00 0.00 H new ATOM 15 N VAL A 2 2.303 10.109 -2.522 1.00 0.00 N ATOM 16 CA VAL A 2 3.013 8.846 -2.410 1.00 0.00 C ATOM 17 C VAL A 2 2.046 7.693 -2.185 1.00 0.00 C ATOM 18 O VAL A 2 1.300 7.680 -1.212 1.00 0.00 O ATOM 19 CB VAL A 2 4.082 8.854 -1.278 1.00 0.00 C ATOM 20 CG1 VAL A 2 4.879 7.555 -1.278 1.00 0.00 C ATOM 21 CG2 VAL A 2 5.020 10.044 -1.419 1.00 0.00 C ATOM 0 H VAL A 2 1.791 10.394 -1.687 1.00 0.00 H new ATOM 0 HA VAL A 2 3.533 8.708 -3.358 1.00 0.00 H new ATOM 0 HB VAL A 2 3.557 8.942 -0.327 1.00 0.00 H new ATOM 0 HG11 VAL A 2 5.620 7.583 -0.479 1.00 0.00 H new ATOM 0 HG12 VAL A 2 4.204 6.714 -1.118 1.00 0.00 H new ATOM 0 HG13 VAL A 2 5.384 7.438 -2.237 1.00 0.00 H new ATOM 0 HG21 VAL A 2 5.756 10.024 -0.615 1.00 0.00 H new ATOM 0 HG22 VAL A 2 5.531 9.993 -2.380 1.00 0.00 H new ATOM 0 HG23 VAL A 2 4.446 10.969 -1.362 1.00 0.00 H new ATOM 31 N THR A 3 2.040 6.750 -3.089 1.00 0.00 N ATOM 32 CA THR A 3 1.224 5.580 -2.942 1.00 0.00 C ATOM 33 C THR A 3 2.043 4.469 -2.282 1.00 0.00 C ATOM 34 O THR A 3 3.015 3.961 -2.861 1.00 0.00 O ATOM 35 CB THR A 3 0.678 5.099 -4.300 1.00 0.00 C ATOM 36 OG1 THR A 3 0.009 6.185 -4.955 1.00 0.00 O ATOM 37 CG2 THR A 3 -0.319 3.967 -4.107 1.00 0.00 C ATOM 0 H THR A 3 2.598 6.773 -3.943 1.00 0.00 H new ATOM 0 HA THR A 3 0.370 5.833 -2.313 1.00 0.00 H new ATOM 0 HB THR A 3 1.515 4.744 -4.901 1.00 0.00 H new ATOM 0 HG1 THR A 3 -0.338 5.882 -5.820 1.00 0.00 H new ATOM 0 HG21 THR A 3 -0.693 3.642 -5.078 1.00 0.00 H new ATOM 0 HG22 THR A 3 0.172 3.131 -3.608 1.00 0.00 H new ATOM 0 HG23 THR A 3 -1.152 4.316 -3.496 1.00 0.00 H new ATOM 45 N TRP A 4 1.677 4.125 -1.082 1.00 0.00 N ATOM 46 CA TRP A 4 2.347 3.092 -0.340 1.00 0.00 C ATOM 47 C TRP A 4 1.635 1.785 -0.568 1.00 0.00 C ATOM 48 O TRP A 4 0.486 1.616 -0.157 1.00 0.00 O ATOM 49 CB TRP A 4 2.372 3.425 1.161 1.00 0.00 C ATOM 50 CG TRP A 4 3.180 4.642 1.500 1.00 0.00 C ATOM 51 CD1 TRP A 4 2.765 5.944 1.480 1.00 0.00 C ATOM 52 CD2 TRP A 4 4.549 4.665 1.915 1.00 0.00 C ATOM 53 NE1 TRP A 4 3.796 6.775 1.852 1.00 0.00 N ATOM 54 CE2 TRP A 4 4.902 6.013 2.123 1.00 0.00 C ATOM 55 CE3 TRP A 4 5.512 3.676 2.128 1.00 0.00 C ATOM 56 CZ2 TRP A 4 6.174 6.391 2.534 1.00 0.00 C ATOM 57 CZ3 TRP A 4 6.775 4.055 2.537 1.00 0.00 C ATOM 58 CH2 TRP A 4 7.094 5.401 2.735 1.00 0.00 C ATOM 0 H TRP A 4 0.898 4.556 -0.584 1.00 0.00 H new ATOM 0 HA TRP A 4 3.378 3.017 -0.685 1.00 0.00 H new ATOM 0 HB2 TRP A 4 1.349 3.572 1.508 1.00 0.00 H new ATOM 0 HB3 TRP A 4 2.774 2.571 1.706 1.00 0.00 H new ATOM 0 HD1 TRP A 4 1.772 6.273 1.211 1.00 0.00 H new ATOM 0 HE1 TRP A 4 3.745 7.792 1.916 1.00 0.00 H new ATOM 0 HE3 TRP A 4 5.273 2.634 1.976 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 6.427 7.430 2.689 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 7.528 3.300 2.707 1.00 0.00 H new ATOM 0 HH2 TRP A 4 8.091 5.665 3.054 1.00 0.00 H new ATOM 69 N CYS A 5 2.270 0.893 -1.258 1.00 0.00 N ATOM 70 CA CYS A 5 1.679 -0.381 -1.512 1.00 0.00 C ATOM 71 C CYS A 5 2.343 -1.435 -0.651 1.00 0.00 C ATOM 72 O CYS A 5 3.491 -1.828 -0.890 1.00 0.00 O ATOM 73 CB CYS A 5 1.736 -0.746 -2.999 1.00 0.00 C ATOM 74 SG CYS A 5 0.924 0.464 -4.120 1.00 0.00 S ATOM 0 H CYS A 5 3.200 1.024 -1.656 1.00 0.00 H new ATOM 0 HA CYS A 5 0.623 -0.332 -1.246 1.00 0.00 H new ATOM 0 HB2 CYS A 5 2.780 -0.849 -3.294 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.268 -1.720 -3.138 1.00 0.00 H new ATOM 79 N VAL A 6 1.633 -1.866 0.355 1.00 0.00 N ATOM 80 CA VAL A 6 2.114 -2.861 1.272 1.00 0.00 C ATOM 81 C VAL A 6 1.526 -4.198 0.851 1.00 0.00 C ATOM 82 O VAL A 6 0.385 -4.265 0.381 1.00 0.00 O ATOM 83 CB VAL A 6 1.735 -2.509 2.756 1.00 0.00 C ATOM 84 CG1 VAL A 6 0.228 -2.431 2.968 1.00 0.00 C ATOM 85 CG2 VAL A 6 2.372 -3.478 3.744 1.00 0.00 C ATOM 0 H VAL A 6 0.692 -1.532 0.563 1.00 0.00 H new ATOM 0 HA VAL A 6 3.203 -2.903 1.239 1.00 0.00 H new ATOM 0 HB VAL A 6 2.140 -1.515 2.948 1.00 0.00 H new ATOM 0 HG11 VAL A 6 0.019 -2.185 4.009 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -0.191 -1.659 2.322 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -0.224 -3.393 2.725 1.00 0.00 H new ATOM 0 HG21 VAL A 6 2.087 -3.202 4.759 1.00 0.00 H new ATOM 0 HG22 VAL A 6 2.029 -4.491 3.533 1.00 0.00 H new ATOM 0 HG23 VAL A 6 3.457 -3.435 3.648 1.00 0.00 H new ATOM 95 N ARG A 7 2.285 -5.237 0.965 1.00 0.00 N ATOM 96 CA ARG A 7 1.848 -6.514 0.491 1.00 0.00 C ATOM 97 C ARG A 7 1.733 -7.530 1.601 1.00 0.00 C ATOM 98 O ARG A 7 2.637 -7.690 2.411 1.00 0.00 O ATOM 99 CB ARG A 7 2.756 -7.001 -0.638 1.00 0.00 C ATOM 100 CG ARG A 7 4.240 -7.012 -0.293 1.00 0.00 C ATOM 101 CD ARG A 7 5.076 -7.385 -1.496 1.00 0.00 C ATOM 102 NE ARG A 7 4.867 -6.453 -2.614 1.00 0.00 N ATOM 103 CZ ARG A 7 4.649 -6.816 -3.892 1.00 0.00 C ATOM 104 NH1 ARG A 7 4.444 -8.100 -4.208 1.00 0.00 N ATOM 105 NH2 ARG A 7 4.564 -5.883 -4.835 1.00 0.00 N ATOM 0 H ARG A 7 3.215 -5.230 1.384 1.00 0.00 H new ATOM 0 HA ARG A 7 0.842 -6.393 0.090 1.00 0.00 H new ATOM 0 HB2 ARG A 7 2.454 -8.009 -0.921 1.00 0.00 H new ATOM 0 HB3 ARG A 7 2.603 -6.366 -1.510 1.00 0.00 H new ATOM 0 HG2 ARG A 7 4.539 -6.029 0.071 1.00 0.00 H new ATOM 0 HG3 ARG A 7 4.423 -7.720 0.515 1.00 0.00 H new ATOM 0 HD2 ARG A 7 6.130 -7.390 -1.219 1.00 0.00 H new ATOM 0 HD3 ARG A 7 4.825 -8.397 -1.814 1.00 0.00 H new ATOM 0 HE ARG A 7 4.889 -5.455 -2.405 1.00 0.00 H new ATOM 0 HH11 ARG A 7 4.452 -8.812 -3.478 1.00 0.00 H new ATOM 0 HH12 ARG A 7 4.280 -8.366 -5.179 1.00 0.00 H new ATOM 0 HH21 ARG A 7 4.664 -4.898 -4.589 1.00 0.00 H new ATOM 0 HH22 ARG A 7 4.399 -6.152 -5.805 1.00 0.00 H new ATOM 119 N ILE A 8 0.601 -8.161 1.659 1.00 0.00 N ATOM 120 CA ILE A 8 0.340 -9.213 2.595 1.00 0.00 C ATOM 121 C ILE A 8 -0.041 -10.440 1.778 1.00 0.00 C ATOM 122 O ILE A 8 -1.177 -10.543 1.293 1.00 0.00 O ATOM 123 CB ILE A 8 -0.808 -8.849 3.583 1.00 0.00 C ATOM 124 CG1 ILE A 8 -0.462 -7.558 4.348 1.00 0.00 C ATOM 125 CG2 ILE A 8 -1.057 -10.002 4.565 1.00 0.00 C ATOM 126 CD1 ILE A 8 -1.548 -7.082 5.289 1.00 0.00 C ATOM 0 H ILE A 8 -0.186 -7.955 1.043 1.00 0.00 H new ATOM 0 HA ILE A 8 1.225 -9.391 3.206 1.00 0.00 H new ATOM 0 HB ILE A 8 -1.720 -8.682 3.010 1.00 0.00 H new ATOM 0 HG12 ILE A 8 0.452 -7.722 4.919 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -0.250 -6.768 3.627 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -1.862 -9.731 5.248 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -1.338 -10.898 4.011 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -0.148 -10.197 5.135 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -1.223 -6.168 5.787 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -2.458 -6.883 4.723 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -1.746 -7.851 6.035 1.00 0.00 H new ATOM 152 N PRO A 10 -0.825 -12.559 -1.227 1.00 0.00 N ATOM 153 CA PRO A 10 -1.287 -12.199 -2.562 1.00 0.00 C ATOM 154 C PRO A 10 -2.038 -10.859 -2.582 1.00 0.00 C ATOM 155 O PRO A 10 -2.408 -10.366 -3.648 1.00 0.00 O ATOM 156 CB PRO A 10 -2.246 -13.339 -2.900 1.00 0.00 C ATOM 157 CG PRO A 10 -2.843 -13.713 -1.583 1.00 0.00 C ATOM 158 CD PRO A 10 -1.754 -13.505 -0.560 1.00 0.00 C ATOM 0 HA PRO A 10 -0.463 -12.074 -3.264 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -3.011 -13.020 -3.608 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -1.722 -14.180 -3.354 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -3.712 -13.095 -1.359 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -3.181 -14.749 -1.588 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -2.149 -13.092 0.368 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -1.258 -14.442 -0.306 1.00 0.00 H new ATOM 166 N THR A 11 -2.256 -10.279 -1.424 1.00 0.00 N ATOM 167 CA THR A 11 -3.014 -9.070 -1.325 1.00 0.00 C ATOM 168 C THR A 11 -2.094 -7.860 -1.165 1.00 0.00 C ATOM 169 O THR A 11 -1.358 -7.738 -0.185 1.00 0.00 O ATOM 170 CB THR A 11 -3.964 -9.151 -0.131 1.00 0.00 C ATOM 171 OG1 THR A 11 -4.655 -10.419 -0.180 1.00 0.00 O ATOM 172 CG2 THR A 11 -4.991 -8.022 -0.169 1.00 0.00 C ATOM 0 H THR A 11 -1.911 -10.636 -0.533 1.00 0.00 H new ATOM 0 HA THR A 11 -3.588 -8.950 -2.244 1.00 0.00 H new ATOM 0 HB THR A 11 -3.385 -9.058 0.788 1.00 0.00 H new ATOM 0 HG1 THR A 11 -5.268 -10.487 0.582 1.00 0.00 H new ATOM 0 HG21 THR A 11 -5.654 -8.104 0.692 1.00 0.00 H new ATOM 0 HG22 THR A 11 -4.477 -7.061 -0.141 1.00 0.00 H new ATOM 0 HG23 THR A 11 -5.576 -8.093 -1.086 1.00 0.00 H new ATOM 180 N VAL A 12 -2.127 -7.003 -2.129 1.00 0.00 N ATOM 181 CA VAL A 12 -1.359 -5.786 -2.112 1.00 0.00 C ATOM 182 C VAL A 12 -2.310 -4.632 -1.827 1.00 0.00 C ATOM 183 O VAL A 12 -3.375 -4.526 -2.444 1.00 0.00 O ATOM 184 CB VAL A 12 -0.615 -5.546 -3.462 1.00 0.00 C ATOM 185 CG1 VAL A 12 0.219 -4.269 -3.415 1.00 0.00 C ATOM 186 CG2 VAL A 12 0.267 -6.738 -3.815 1.00 0.00 C ATOM 0 H VAL A 12 -2.695 -7.122 -2.968 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.595 -5.860 -1.338 1.00 0.00 H new ATOM 0 HB VAL A 12 -1.372 -5.430 -4.238 1.00 0.00 H new ATOM 0 HG11 VAL A 12 0.725 -4.130 -4.370 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -0.432 -3.416 -3.221 1.00 0.00 H new ATOM 0 HG13 VAL A 12 0.960 -4.348 -2.620 1.00 0.00 H new ATOM 0 HG21 VAL A 12 0.775 -6.547 -4.760 1.00 0.00 H new ATOM 0 HG22 VAL A 12 1.007 -6.889 -3.029 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -0.350 -7.632 -3.909 1.00 0.00 H new ATOM 196 N ARG A 13 -1.967 -3.818 -0.873 1.00 0.00 N ATOM 197 CA ARG A 13 -2.778 -2.687 -0.505 1.00 0.00 C ATOM 198 C ARG A 13 -2.069 -1.412 -0.854 1.00 0.00 C ATOM 199 O ARG A 13 -1.011 -1.119 -0.308 1.00 0.00 O ATOM 200 CB ARG A 13 -3.075 -2.679 0.987 1.00 0.00 C ATOM 201 CG ARG A 13 -3.839 -3.870 1.497 1.00 0.00 C ATOM 202 CD ARG A 13 -4.061 -3.738 2.984 1.00 0.00 C ATOM 203 NE ARG A 13 -4.763 -4.888 3.543 1.00 0.00 N ATOM 204 CZ ARG A 13 -4.678 -5.273 4.817 1.00 0.00 C ATOM 205 NH1 ARG A 13 -3.939 -4.583 5.681 1.00 0.00 N ATOM 206 NH2 ARG A 13 -5.333 -6.341 5.222 1.00 0.00 N ATOM 0 H ARG A 13 -1.113 -3.917 -0.323 1.00 0.00 H new ATOM 0 HA ARG A 13 -3.716 -2.765 -1.054 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -2.131 -2.615 1.528 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -3.640 -1.777 1.223 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -4.797 -3.946 0.983 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -3.288 -4.786 1.282 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -3.099 -3.624 3.484 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -4.634 -2.833 3.185 1.00 0.00 H new ATOM 0 HE ARG A 13 -5.358 -5.433 2.919 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -3.433 -3.754 5.371 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -3.878 -4.883 6.654 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -5.903 -6.871 4.562 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -5.271 -6.639 6.196 1.00 0.00 H new ATOM 220 N CYS A 14 -2.621 -0.679 -1.759 1.00 0.00 N ATOM 221 CA CYS A 14 -2.076 0.589 -2.125 1.00 0.00 C ATOM 222 C CYS A 14 -2.822 1.698 -1.425 1.00 0.00 C ATOM 223 O CYS A 14 -3.966 2.013 -1.758 1.00 0.00 O ATOM 224 CB CYS A 14 -2.065 0.777 -3.633 1.00 0.00 C ATOM 225 SG CYS A 14 -0.911 -0.337 -4.509 1.00 0.00 S ATOM 0 H CYS A 14 -3.465 -0.940 -2.269 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.036 0.624 -1.800 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.072 0.616 -4.017 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.800 1.810 -3.859 1.00 0.00 H new ATOM 230 N THR A 15 -2.196 2.228 -0.419 1.00 0.00 N ATOM 231 CA THR A 15 -2.726 3.295 0.366 1.00 0.00 C ATOM 232 C THR A 15 -1.962 4.571 0.007 1.00 0.00 C ATOM 233 O THR A 15 -0.738 4.628 0.138 1.00 0.00 O ATOM 234 CB THR A 15 -2.518 2.961 1.852 1.00 0.00 C ATOM 235 OG1 THR A 15 -3.030 1.638 2.107 1.00 0.00 O ATOM 236 CG2 THR A 15 -3.245 3.950 2.742 1.00 0.00 C ATOM 0 H THR A 15 -1.273 1.918 -0.114 1.00 0.00 H new ATOM 0 HA THR A 15 -3.790 3.434 0.174 1.00 0.00 H new ATOM 0 HB THR A 15 -1.452 3.014 2.075 1.00 0.00 H new ATOM 0 HG1 THR A 15 -2.901 1.414 3.052 1.00 0.00 H new ATOM 0 HG21 THR A 15 -3.080 3.689 3.787 1.00 0.00 H new ATOM 0 HG22 THR A 15 -2.866 4.955 2.555 1.00 0.00 H new ATOM 0 HG23 THR A 15 -4.313 3.919 2.525 1.00 0.00 H new ATOM 244 N VAL A 16 -2.652 5.558 -0.472 1.00 0.00 N ATOM 245 CA VAL A 16 -1.993 6.761 -0.897 1.00 0.00 C ATOM 246 C VAL A 16 -1.933 7.795 0.226 1.00 0.00 C ATOM 247 O VAL A 16 -2.907 8.014 0.954 1.00 0.00 O ATOM 248 CB VAL A 16 -2.631 7.362 -2.192 1.00 0.00 C ATOM 249 CG1 VAL A 16 -4.041 7.879 -1.956 1.00 0.00 C ATOM 250 CG2 VAL A 16 -1.750 8.441 -2.800 1.00 0.00 C ATOM 0 H VAL A 16 -3.666 5.559 -0.580 1.00 0.00 H new ATOM 0 HA VAL A 16 -0.969 6.485 -1.148 1.00 0.00 H new ATOM 0 HB VAL A 16 -2.705 6.544 -2.909 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -4.440 8.286 -2.885 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -4.676 7.061 -1.616 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -4.019 8.661 -1.197 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -2.225 8.836 -3.698 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -1.611 9.247 -2.079 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -0.781 8.016 -3.060 1.00 0.00 H new ATOM 260 N ARG A 17 -0.780 8.373 0.392 1.00 0.00 N ATOM 261 CA ARG A 17 -0.562 9.439 1.319 1.00 0.00 C ATOM 262 C ARG A 17 -0.084 10.631 0.512 1.00 0.00 C ATOM 263 O ARG A 17 1.095 10.697 0.138 1.00 0.00 O ATOM 264 CB ARG A 17 0.473 9.054 2.385 1.00 0.00 C ATOM 265 CG ARG A 17 0.046 7.892 3.267 1.00 0.00 C ATOM 266 CD ARG A 17 1.119 7.537 4.279 1.00 0.00 C ATOM 267 NE ARG A 17 0.725 6.401 5.128 1.00 0.00 N ATOM 268 CZ ARG A 17 1.568 5.675 5.881 1.00 0.00 C ATOM 269 NH1 ARG A 17 2.865 5.986 5.929 1.00 0.00 N ATOM 270 NH2 ARG A 17 1.107 4.646 6.592 1.00 0.00 N ATOM 0 H ARG A 17 0.056 8.107 -0.129 1.00 0.00 H new ATOM 0 HA ARG A 17 -1.483 9.671 1.854 1.00 0.00 H new ATOM 0 HB2 ARG A 17 1.410 8.797 1.891 1.00 0.00 H new ATOM 0 HB3 ARG A 17 0.672 9.921 3.015 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -0.876 8.149 3.788 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -0.171 7.023 2.646 1.00 0.00 H new ATOM 0 HD2 ARG A 17 2.044 7.294 3.756 1.00 0.00 H new ATOM 0 HD3 ARG A 17 1.326 8.404 4.907 1.00 0.00 H new ATOM 0 HE ARG A 17 -0.262 6.146 5.146 1.00 0.00 H new ATOM 0 HH11 ARG A 17 3.220 6.778 5.393 1.00 0.00 H new ATOM 0 HH12 ARG A 17 3.501 5.432 6.502 1.00 0.00 H new ATOM 0 HH21 ARG A 17 0.115 4.410 6.564 1.00 0.00 H new ATOM 0 HH22 ARG A 17 1.746 4.094 7.164 1.00 0.00 H new