USER MOD reduce.3.24.130724 H: found=0, std=0, add=136, rem=0, adj=3 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+ -145:sc= -0.109 (180deg=-0.507) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 11.696 4.815 1.000 1.00 0.00 N ATOM 2 CA VAL A 1 10.560 4.139 1.677 1.00 0.00 C ATOM 3 C VAL A 1 9.567 3.588 0.659 1.00 0.00 C ATOM 4 O VAL A 1 9.226 4.260 -0.315 1.00 0.00 O ATOM 5 CB VAL A 1 9.822 5.104 2.625 1.00 0.00 C ATOM 6 CG1 VAL A 1 8.708 4.382 3.369 1.00 0.00 C ATOM 7 CG2 VAL A 1 10.798 5.744 3.600 1.00 0.00 C ATOM 0 H1 VAL A 1 12.568 4.657 1.544 1.00 0.00 H new ATOM 0 H2 VAL A 1 11.810 4.426 0.042 1.00 0.00 H new ATOM 0 H3 VAL A 1 11.506 5.836 0.939 1.00 0.00 H new ATOM 0 HA VAL A 1 10.977 3.316 2.258 1.00 0.00 H new ATOM 0 HB VAL A 1 9.370 5.895 2.026 1.00 0.00 H new ATOM 0 HG11 VAL A 1 8.200 5.082 4.033 1.00 0.00 H new ATOM 0 HG12 VAL A 1 7.993 3.979 2.652 1.00 0.00 H new ATOM 0 HG13 VAL A 1 9.131 3.567 3.956 1.00 0.00 H new ATOM 0 HG21 VAL A 1 10.259 6.422 4.262 1.00 0.00 H new ATOM 0 HG22 VAL A 1 11.282 4.968 4.192 1.00 0.00 H new ATOM 0 HG23 VAL A 1 11.553 6.301 3.046 1.00 0.00 H new ATOM 19 N ARG A 2 9.110 2.361 0.889 1.00 0.00 N ATOM 20 CA ARG A 2 8.157 1.716 -0.008 1.00 0.00 C ATOM 21 C ARG A 2 6.738 2.232 0.226 1.00 0.00 C ATOM 22 O ARG A 2 5.779 1.463 0.201 1.00 0.00 O ATOM 23 CB ARG A 2 8.201 0.198 0.179 1.00 0.00 C ATOM 24 CG ARG A 2 9.587 -0.392 -0.014 1.00 0.00 C ATOM 25 CD ARG A 2 9.570 -1.909 0.085 1.00 0.00 C ATOM 26 NE ARG A 2 10.912 -2.482 -0.006 1.00 0.00 N ATOM 27 CZ ARG A 2 11.711 -2.341 -1.062 1.00 0.00 C ATOM 28 NH1 ARG A 2 11.305 -1.660 -2.126 1.00 0.00 N ATOM 29 NH2 ARG A 2 12.920 -2.886 -1.054 1.00 0.00 N ATOM 0 H ARG A 2 9.385 1.793 1.690 1.00 0.00 H new ATOM 0 HA ARG A 2 8.441 1.960 -1.032 1.00 0.00 H new ATOM 0 HB2 ARG A 2 7.845 -0.048 1.179 1.00 0.00 H new ATOM 0 HB3 ARG A 2 7.514 -0.268 -0.527 1.00 0.00 H new ATOM 0 HG2 ARG A 2 9.977 -0.095 -0.988 1.00 0.00 H new ATOM 0 HG3 ARG A 2 10.264 0.014 0.738 1.00 0.00 H new ATOM 0 HD2 ARG A 2 9.113 -2.205 1.029 1.00 0.00 H new ATOM 0 HD3 ARG A 2 8.948 -2.317 -0.712 1.00 0.00 H new ATOM 0 HE ARG A 2 11.257 -3.022 0.787 1.00 0.00 H new ATOM 0 HH11 ARG A 2 10.375 -1.240 -2.139 1.00 0.00 H new ATOM 0 HH12 ARG A 2 11.923 -1.556 -2.931 1.00 0.00 H new ATOM 0 HH21 ARG A 2 13.237 -3.412 -0.240 1.00 0.00 H new ATOM 0 HH22 ARG A 2 13.533 -2.779 -1.862 1.00 0.00 H new ATOM 43 N ARG A 3 6.610 3.537 0.445 1.00 0.00 N ATOM 44 CA ARG A 3 5.306 4.148 0.672 1.00 0.00 C ATOM 45 C ARG A 3 4.448 4.065 -0.586 1.00 0.00 C ATOM 46 O ARG A 3 4.928 4.320 -1.691 1.00 0.00 O ATOM 47 CB ARG A 3 5.471 5.610 1.098 1.00 0.00 C ATOM 48 CG ARG A 3 4.154 6.339 1.329 1.00 0.00 C ATOM 49 CD ARG A 3 3.363 5.723 2.473 1.00 0.00 C ATOM 50 NE ARG A 3 2.119 6.447 2.729 1.00 0.00 N ATOM 51 CZ ARG A 3 1.268 6.131 3.701 1.00 0.00 C ATOM 52 NH1 ARG A 3 1.524 5.108 4.505 1.00 0.00 N ATOM 53 NH2 ARG A 3 0.160 6.838 3.869 1.00 0.00 N ATOM 0 H ARG A 3 7.393 4.191 0.470 1.00 0.00 H new ATOM 0 HA ARG A 3 4.806 3.601 1.471 1.00 0.00 H new ATOM 0 HB2 ARG A 3 6.061 5.647 2.014 1.00 0.00 H new ATOM 0 HB3 ARG A 3 6.038 6.139 0.332 1.00 0.00 H new ATOM 0 HG2 ARG A 3 4.352 7.388 1.547 1.00 0.00 H new ATOM 0 HG3 ARG A 3 3.557 6.310 0.417 1.00 0.00 H new ATOM 0 HD2 ARG A 3 3.136 4.683 2.238 1.00 0.00 H new ATOM 0 HD3 ARG A 3 3.974 5.720 3.376 1.00 0.00 H new ATOM 0 HE ARG A 3 1.891 7.239 2.128 1.00 0.00 H new ATOM 0 HH11 ARG A 3 2.376 4.561 4.379 1.00 0.00 H new ATOM 0 HH12 ARG A 3 0.869 4.868 5.250 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -0.041 7.625 3.253 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -0.492 6.595 4.615 1.00 0.00 H new ATOM 67 N TYR A 4 3.179 3.710 -0.416 1.00 0.00 N ATOM 68 CA TYR A 4 2.264 3.600 -1.547 1.00 0.00 C ATOM 69 C TYR A 4 0.844 4.060 -1.174 1.00 0.00 C ATOM 70 O TYR A 4 0.647 4.657 -0.115 1.00 0.00 O ATOM 71 CB TYR A 4 2.239 2.171 -2.105 1.00 0.00 C ATOM 72 CG TYR A 4 2.898 1.099 -1.292 1.00 0.00 C ATOM 73 CD1 TYR A 4 2.646 0.947 0.061 1.00 0.00 C ATOM 74 CD2 TYR A 4 3.730 0.187 -1.914 1.00 0.00 C ATOM 75 CE1 TYR A 4 3.215 -0.084 0.773 1.00 0.00 C ATOM 76 CE2 TYR A 4 4.305 -0.841 -1.216 1.00 0.00 C ATOM 77 CZ TYR A 4 4.047 -0.979 0.132 1.00 0.00 C ATOM 78 OH TYR A 4 4.618 -2.013 0.838 1.00 0.00 O ATOM 0 H TYR A 4 2.762 3.494 0.489 1.00 0.00 H new ATOM 0 HA TYR A 4 2.636 4.264 -2.327 1.00 0.00 H new ATOM 0 HB2 TYR A 4 1.197 1.887 -2.255 1.00 0.00 H new ATOM 0 HB3 TYR A 4 2.710 2.185 -3.088 1.00 0.00 H new ATOM 0 HD1 TYR A 4 1.995 1.646 0.564 1.00 0.00 H new ATOM 0 HD2 TYR A 4 3.930 0.287 -2.971 1.00 0.00 H new ATOM 0 HE1 TYR A 4 3.011 -0.192 1.828 1.00 0.00 H new ATOM 0 HE2 TYR A 4 4.957 -1.540 -1.718 1.00 0.00 H new ATOM 0 HH TYR A 4 5.175 -2.551 0.237 1.00 0.00 H new ATOM 88 N PRO A 5 -0.173 3.799 -2.041 1.00 0.00 N ATOM 89 CA PRO A 5 -1.562 4.202 -1.787 1.00 0.00 C ATOM 90 C PRO A 5 -2.063 3.807 -0.414 1.00 0.00 C ATOM 91 O PRO A 5 -1.498 2.929 0.228 1.00 0.00 O ATOM 92 CB PRO A 5 -2.345 3.433 -2.833 1.00 0.00 C ATOM 93 CG PRO A 5 -1.405 3.289 -3.959 1.00 0.00 C ATOM 94 CD PRO A 5 -0.060 3.101 -3.340 1.00 0.00 C ATOM 0 HA PRO A 5 -1.664 5.286 -1.833 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -2.665 2.462 -2.456 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -3.244 3.971 -3.132 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -1.671 2.437 -4.585 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -1.422 4.171 -4.599 1.00 0.00 H new ATOM 0 HD2 PRO A 5 0.176 2.045 -3.208 1.00 0.00 H new ATOM 0 HD3 PRO A 5 0.729 3.530 -3.958 1.00 0.00 H new ATOM 102 N TRP A 6 -3.154 4.429 0.013 1.00 0.00 N ATOM 103 CA TRP A 6 -3.757 4.092 1.290 1.00 0.00 C ATOM 104 C TRP A 6 -4.375 2.707 1.166 1.00 0.00 C ATOM 105 O TRP A 6 -4.399 1.928 2.118 1.00 0.00 O ATOM 106 CB TRP A 6 -4.820 5.117 1.684 1.00 0.00 C ATOM 107 CG TRP A 6 -5.961 5.186 0.726 1.00 0.00 C ATOM 108 CD1 TRP A 6 -5.991 5.823 -0.480 1.00 0.00 C ATOM 109 CD2 TRP A 6 -7.246 4.609 0.911 1.00 0.00 C ATOM 110 NE1 TRP A 6 -7.227 5.665 -1.061 1.00 0.00 N ATOM 111 CE2 TRP A 6 -8.017 4.923 -0.222 1.00 0.00 C ATOM 112 CE3 TRP A 6 -7.814 3.852 1.928 1.00 0.00 C ATOM 113 CZ2 TRP A 6 -9.336 4.501 -0.360 1.00 0.00 C ATOM 114 CZ3 TRP A 6 -9.116 3.435 1.794 1.00 0.00 C ATOM 115 CH2 TRP A 6 -9.870 3.758 0.658 1.00 0.00 C ATOM 0 H TRP A 6 -3.635 5.165 -0.504 1.00 0.00 H new ATOM 0 HA TRP A 6 -2.996 4.100 2.070 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -5.202 4.871 2.675 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -4.356 6.101 1.756 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -5.167 6.370 -0.914 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -7.510 6.038 -1.967 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -7.242 3.596 2.808 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -9.916 4.750 -1.236 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -9.567 2.847 2.579 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -10.891 3.414 0.584 1.00 0.00 H new ATOM 126 N TRP A 7 -4.857 2.413 -0.042 1.00 0.00 N ATOM 127 CA TRP A 7 -5.460 1.123 -0.344 1.00 0.00 C ATOM 128 C TRP A 7 -4.421 0.103 -0.690 1.00 0.00 C ATOM 129 O TRP A 7 -4.707 -1.095 -0.727 1.00 0.00 O ATOM 130 CB TRP A 7 -6.427 1.204 -1.519 1.00 0.00 C ATOM 131 CG TRP A 7 -5.991 2.081 -2.650 1.00 0.00 C ATOM 132 CD1 TRP A 7 -6.455 3.308 -2.894 1.00 0.00 C ATOM 133 CD2 TRP A 7 -5.059 1.806 -3.682 1.00 0.00 C ATOM 134 NE1 TRP A 7 -5.911 3.832 -4.032 1.00 0.00 N ATOM 135 CE2 TRP A 7 -5.037 2.927 -4.539 1.00 0.00 C ATOM 136 CE3 TRP A 7 -4.249 0.737 -3.971 1.00 0.00 C ATOM 137 CZ2 TRP A 7 -4.234 2.992 -5.669 1.00 0.00 C ATOM 138 CZ3 TRP A 7 -3.449 0.803 -5.078 1.00 0.00 C ATOM 139 CH2 TRP A 7 -3.440 1.917 -5.923 1.00 0.00 C ATOM 0 H TRP A 7 -4.839 3.060 -0.831 1.00 0.00 H new ATOM 0 HA TRP A 7 -5.998 0.830 0.558 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -6.589 0.197 -1.904 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -7.388 1.564 -1.152 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -7.171 3.822 -2.270 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -6.125 4.746 -4.431 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -4.243 -0.138 -3.338 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -4.239 3.856 -6.317 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -2.803 -0.032 -5.307 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -2.794 1.924 -6.789 1.00 0.00 H new ATOM 150 N TRP A 8 -3.231 0.563 -1.002 1.00 0.00 N ATOM 151 CA TRP A 8 -2.215 -0.350 -1.401 1.00 0.00 C ATOM 152 C TRP A 8 -1.884 -1.372 -0.308 1.00 0.00 C ATOM 153 O TRP A 8 -1.714 -2.550 -0.595 1.00 0.00 O ATOM 154 CB TRP A 8 -0.953 0.365 -1.822 1.00 0.00 C ATOM 155 CG TRP A 8 0.066 -0.570 -2.312 1.00 0.00 C ATOM 156 CD1 TRP A 8 0.921 -1.300 -1.564 1.00 0.00 C ATOM 157 CD2 TRP A 8 0.339 -0.866 -3.654 1.00 0.00 C ATOM 158 NE1 TRP A 8 1.733 -2.042 -2.374 1.00 0.00 N ATOM 159 CE2 TRP A 8 1.387 -1.788 -3.670 1.00 0.00 C ATOM 160 CE3 TRP A 8 -0.209 -0.432 -4.844 1.00 0.00 C ATOM 161 CZ2 TRP A 8 1.905 -2.284 -4.838 1.00 0.00 C ATOM 162 CZ3 TRP A 8 0.302 -0.924 -6.020 1.00 0.00 C ATOM 163 CH2 TRP A 8 1.359 -1.848 -6.013 1.00 0.00 C ATOM 0 H TRP A 8 -2.958 1.546 -0.985 1.00 0.00 H new ATOM 0 HA TRP A 8 -2.620 -0.888 -2.258 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -1.188 1.088 -2.603 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -0.555 0.927 -0.977 1.00 0.00 H new ATOM 0 HD1 TRP A 8 0.957 -1.298 -0.485 1.00 0.00 H new ATOM 0 HE1 TRP A 8 2.470 -2.676 -2.064 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -1.022 0.279 -4.850 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 2.717 -2.996 -4.830 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -0.114 -0.596 -6.961 1.00 0.00 H new ATOM 0 HH2 TRP A 8 1.747 -2.220 -6.950 1.00 0.00 H new ATOM 174 N PRO A 9 -1.743 -0.934 0.957 1.00 0.00 N ATOM 175 CA PRO A 9 -1.398 -1.829 2.058 1.00 0.00 C ATOM 176 C PRO A 9 -2.165 -3.147 2.010 1.00 0.00 C ATOM 177 O PRO A 9 -1.586 -4.215 2.187 1.00 0.00 O ATOM 178 CB PRO A 9 -1.787 -1.025 3.296 1.00 0.00 C ATOM 179 CG PRO A 9 -1.613 0.399 2.893 1.00 0.00 C ATOM 180 CD PRO A 9 -1.865 0.462 1.408 1.00 0.00 C ATOM 0 HA PRO A 9 -0.348 -2.120 2.031 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -2.815 -1.229 3.594 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -1.153 -1.276 4.146 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.310 1.042 3.431 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -0.608 0.749 3.130 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -2.854 0.865 1.189 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -1.141 1.106 0.909 1.00 0.00 H new ATOM 188 N TYR A 10 -3.465 -3.072 1.757 1.00 0.00 N ATOM 189 CA TYR A 10 -4.290 -4.272 1.675 1.00 0.00 C ATOM 190 C TYR A 10 -3.783 -5.161 0.549 1.00 0.00 C ATOM 191 O TYR A 10 -3.821 -6.389 0.632 1.00 0.00 O ATOM 192 CB TYR A 10 -5.758 -3.916 1.414 1.00 0.00 C ATOM 193 CG TYR A 10 -6.294 -2.802 2.288 1.00 0.00 C ATOM 194 CD1 TYR A 10 -5.939 -1.481 2.052 1.00 0.00 C ATOM 195 CD2 TYR A 10 -7.167 -3.070 3.334 1.00 0.00 C ATOM 196 CE1 TYR A 10 -6.431 -0.458 2.833 1.00 0.00 C ATOM 197 CE2 TYR A 10 -7.668 -2.050 4.122 1.00 0.00 C ATOM 198 CZ TYR A 10 -7.296 -0.746 3.868 1.00 0.00 C ATOM 199 OH TYR A 10 -7.792 0.272 4.649 1.00 0.00 O ATOM 0 H TYR A 10 -3.970 -2.199 1.606 1.00 0.00 H new ATOM 0 HA TYR A 10 -4.224 -4.797 2.628 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -5.869 -3.627 0.369 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -6.368 -4.806 1.566 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -5.264 -1.251 1.241 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -7.459 -4.090 3.535 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -6.141 0.563 2.636 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -8.347 -2.273 4.932 1.00 0.00 H new ATOM 0 HH TYR A 10 -8.388 -0.100 5.332 1.00 0.00 H new ATOM 209 N LEU A 11 -3.322 -4.510 -0.511 1.00 0.00 N ATOM 210 CA LEU A 11 -2.811 -5.190 -1.693 1.00 0.00 C ATOM 211 C LEU A 11 -1.589 -6.052 -1.381 1.00 0.00 C ATOM 212 O LEU A 11 -1.550 -7.232 -1.730 1.00 0.00 O ATOM 213 CB LEU A 11 -2.433 -4.158 -2.761 1.00 0.00 C ATOM 214 CG LEU A 11 -3.438 -3.016 -2.965 1.00 0.00 C ATOM 215 CD1 LEU A 11 -3.086 -2.242 -4.218 1.00 0.00 C ATOM 216 CD2 LEU A 11 -4.874 -3.514 -3.043 1.00 0.00 C ATOM 0 H LEU A 11 -3.292 -3.492 -0.575 1.00 0.00 H new ATOM 0 HA LEU A 11 -3.603 -5.846 -2.056 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -1.468 -3.726 -2.497 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -2.301 -4.676 -3.711 1.00 0.00 H new ATOM 0 HG LEU A 11 -3.372 -2.363 -2.095 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -3.802 -1.432 -4.359 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -2.083 -1.826 -4.119 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -3.119 -2.909 -5.079 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -5.545 -2.668 -3.188 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -4.975 -4.204 -3.881 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -5.132 -4.027 -2.117 1.00 0.00 H new ATOM 228 N ARG A 12 -0.580 -5.452 -0.752 1.00 0.00 N ATOM 229 CA ARG A 12 0.652 -6.172 -0.436 1.00 0.00 C ATOM 230 C ARG A 12 0.899 -6.267 1.069 1.00 0.00 C ATOM 231 O ARG A 12 1.184 -7.346 1.588 1.00 0.00 O ATOM 232 CB ARG A 12 1.841 -5.485 -1.112 1.00 0.00 C ATOM 233 CG ARG A 12 3.164 -6.201 -0.899 1.00 0.00 C ATOM 234 CD ARG A 12 4.316 -5.440 -1.536 1.00 0.00 C ATOM 235 NE ARG A 12 4.126 -5.257 -2.974 1.00 0.00 N ATOM 236 CZ ARG A 12 4.083 -6.258 -3.851 1.00 0.00 C ATOM 237 NH1 ARG A 12 4.247 -7.511 -3.446 1.00 0.00 N ATOM 238 NH2 ARG A 12 3.885 -6.003 -5.137 1.00 0.00 N ATOM 0 H ARG A 12 -0.590 -4.477 -0.453 1.00 0.00 H new ATOM 0 HA ARG A 12 0.542 -7.188 -0.814 1.00 0.00 H new ATOM 0 HB2 ARG A 12 1.646 -5.412 -2.182 1.00 0.00 H new ATOM 0 HB3 ARG A 12 1.924 -4.467 -0.733 1.00 0.00 H new ATOM 0 HG2 ARG A 12 3.349 -6.317 0.169 1.00 0.00 H new ATOM 0 HG3 ARG A 12 3.109 -7.203 -1.324 1.00 0.00 H new ATOM 0 HD2 ARG A 12 4.415 -4.466 -1.057 1.00 0.00 H new ATOM 0 HD3 ARG A 12 5.247 -5.978 -1.359 1.00 0.00 H new ATOM 0 HE ARG A 12 4.020 -4.306 -3.326 1.00 0.00 H new ATOM 0 HH11 ARG A 12 4.407 -7.711 -2.459 1.00 0.00 H new ATOM 0 HH12 ARG A 12 4.213 -8.274 -4.122 1.00 0.00 H new ATOM 0 HH21 ARG A 12 3.766 -5.041 -5.454 1.00 0.00 H new ATOM 0 HH22 ARG A 12 3.852 -6.769 -5.810 1.00 0.00 H new ATOM 252 N ARG A 13 0.804 -5.137 1.765 1.00 0.00 N ATOM 253 CA ARG A 13 1.036 -5.111 3.209 1.00 0.00 C ATOM 254 C ARG A 13 0.011 -5.976 3.942 1.00 0.00 C ATOM 255 O ARG A 13 0.337 -7.143 4.245 1.00 0.00 O ATOM 256 CB ARG A 13 0.986 -3.666 3.726 1.00 0.00 C ATOM 257 CG ARG A 13 1.560 -3.477 5.127 1.00 0.00 C ATOM 258 CD ARG A 13 0.657 -4.059 6.205 1.00 0.00 C ATOM 259 NE ARG A 13 -0.666 -3.436 6.213 1.00 0.00 N ATOM 260 CZ ARG A 13 -0.880 -2.153 6.496 1.00 0.00 C ATOM 261 NH1 ARG A 13 0.135 -1.356 6.806 1.00 0.00 N ATOM 262 NH2 ARG A 13 -2.113 -1.666 6.473 1.00 0.00 N ATOM 0 H ARG A 13 0.570 -4.232 1.357 1.00 0.00 H new ATOM 0 HA ARG A 13 2.026 -5.522 3.405 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.533 -3.026 3.033 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -0.050 -3.327 3.722 1.00 0.00 H new ATOM 0 HG2 ARG A 13 2.540 -3.951 5.183 1.00 0.00 H new ATOM 0 HG3 ARG A 13 1.709 -2.414 5.316 1.00 0.00 H new ATOM 0 HD2 ARG A 13 0.550 -5.132 6.047 1.00 0.00 H new ATOM 0 HD3 ARG A 13 1.125 -3.925 7.180 1.00 0.00 H new ATOM 0 HE ARG A 13 -1.472 -4.019 5.988 1.00 0.00 H new ATOM 0 HH11 ARG A 13 1.085 -1.726 6.828 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -0.035 -0.374 7.022 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -2.897 -2.274 6.239 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -2.277 -0.683 6.690 1.00 0.00 H new HETATM 276 N NH2 A 14 -0.991 -6.527 3.265 1.00 0.00 N TER 279 NH2 A 14