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+ -105:sc= -0.34 (180deg=-0.512) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -8.029 1.674 3.950 1.00 0.00 N ATOM 2 CA VAL A 1 -8.874 0.653 3.280 1.00 0.00 C ATOM 3 C VAL A 1 -9.579 1.233 2.057 1.00 0.00 C ATOM 4 O VAL A 1 -10.062 2.366 2.085 1.00 0.00 O ATOM 5 CB VAL A 1 -9.931 0.080 4.245 1.00 0.00 C ATOM 6 CG1 VAL A 1 -9.260 -0.668 5.386 1.00 0.00 C ATOM 7 CG2 VAL A 1 -10.826 1.188 4.782 1.00 0.00 C ATOM 0 H1 VAL A 1 -7.028 1.490 3.738 1.00 0.00 H new ATOM 0 H2 VAL A 1 -8.288 2.620 3.604 1.00 0.00 H new ATOM 0 H3 VAL A 1 -8.179 1.628 4.978 1.00 0.00 H new ATOM 0 HA VAL A 1 -8.207 -0.149 2.962 1.00 0.00 H new ATOM 0 HB VAL A 1 -10.555 -0.623 3.693 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -10.021 -1.066 6.058 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -8.666 -1.489 4.984 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -8.611 0.014 5.936 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -11.565 0.762 5.461 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -10.219 1.918 5.318 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -11.336 1.678 3.953 1.00 0.00 H new ATOM 19 N ARG A 2 -9.632 0.445 0.985 1.00 0.00 N ATOM 20 CA ARG A 2 -10.278 0.870 -0.254 1.00 0.00 C ATOM 21 C ARG A 2 -9.626 2.131 -0.816 1.00 0.00 C ATOM 22 O ARG A 2 -10.304 3.121 -1.095 1.00 0.00 O ATOM 23 CB ARG A 2 -11.775 1.104 -0.023 1.00 0.00 C ATOM 24 CG ARG A 2 -12.541 -0.158 0.344 1.00 0.00 C ATOM 25 CD ARG A 2 -12.511 -1.178 -0.785 1.00 0.00 C ATOM 26 NE ARG A 2 -13.161 -0.675 -1.993 1.00 0.00 N ATOM 27 CZ ARG A 2 -13.236 -1.361 -3.131 1.00 0.00 C ATOM 28 NH1 ARG A 2 -12.693 -2.567 -3.220 1.00 0.00 N ATOM 29 NH2 ARG A 2 -13.852 -0.837 -4.182 1.00 0.00 N ATOM 0 H ARG A 2 -9.234 -0.494 0.950 1.00 0.00 H new ATOM 0 HA ARG A 2 -10.153 0.072 -0.986 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -11.901 1.839 0.772 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -12.210 1.533 -0.925 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -12.110 -0.597 1.244 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -13.575 0.098 0.577 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -11.477 -1.439 -1.011 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -13.007 -2.093 -0.461 1.00 0.00 H new ATOM 0 HE ARG A 2 -13.581 0.254 -1.962 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -12.216 -2.972 -2.415 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -12.752 -3.090 -4.094 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -14.268 0.092 -4.118 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -13.909 -1.363 -5.054 1.00 0.00 H new ATOM 43 N ARG A 3 -8.307 2.083 -0.992 1.00 0.00 N ATOM 44 CA ARG A 3 -7.558 3.208 -1.531 1.00 0.00 C ATOM 45 C ARG A 3 -6.133 2.780 -1.762 1.00 0.00 C ATOM 46 O ARG A 3 -5.315 3.523 -2.305 1.00 0.00 O ATOM 47 CB ARG A 3 -7.629 4.421 -0.603 1.00 0.00 C ATOM 48 CG ARG A 3 -7.182 4.124 0.813 1.00 0.00 C ATOM 49 CD ARG A 3 -7.379 5.325 1.724 1.00 0.00 C ATOM 50 NE ARG A 3 -6.665 6.503 1.240 1.00 0.00 N ATOM 51 CZ ARG A 3 -6.674 7.679 1.863 1.00 0.00 C ATOM 52 NH1 ARG A 3 -7.352 7.830 2.993 1.00 0.00 N ATOM 53 NH2 ARG A 3 -6.003 8.704 1.355 1.00 0.00 N ATOM 0 H ARG A 3 -7.735 1.269 -0.766 1.00 0.00 H new ATOM 0 HA ARG A 3 -8.001 3.512 -2.479 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -7.008 5.218 -1.012 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -8.653 4.793 -0.582 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -7.744 3.275 1.202 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -6.131 3.836 0.811 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -8.442 5.552 1.800 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -7.033 5.079 2.728 1.00 0.00 H new ATOM 0 HE ARG A 3 -6.129 6.420 0.376 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -7.868 7.044 3.387 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -7.357 8.733 3.468 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -5.480 8.591 0.487 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -6.010 9.605 1.833 1.00 0.00 H new ATOM 67 N PHE A 4 -5.865 1.547 -1.374 1.00 0.00 N ATOM 68 CA PHE A 4 -4.572 0.959 -1.554 1.00 0.00 C ATOM 69 C PHE A 4 -4.614 -0.514 -1.232 1.00 0.00 C ATOM 70 O PHE A 4 -5.459 -0.987 -0.471 1.00 0.00 O ATOM 71 CB PHE A 4 -3.505 1.608 -0.689 1.00 0.00 C ATOM 72 CG PHE A 4 -3.658 1.366 0.785 1.00 0.00 C ATOM 73 CD1 PHE A 4 -4.575 2.082 1.531 1.00 0.00 C ATOM 74 CD2 PHE A 4 -2.870 0.416 1.425 1.00 0.00 C ATOM 75 CE1 PHE A 4 -4.712 1.858 2.888 1.00 0.00 C ATOM 76 CE2 PHE A 4 -3.002 0.188 2.782 1.00 0.00 C ATOM 77 CZ PHE A 4 -3.926 0.910 3.514 1.00 0.00 C ATOM 0 H PHE A 4 -6.545 0.933 -0.926 1.00 0.00 H new ATOM 0 HA PHE A 4 -4.309 1.119 -2.600 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -2.528 1.241 -1.004 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -3.515 2.683 -0.870 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -5.192 2.825 1.048 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -2.147 -0.150 0.856 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -5.433 2.424 3.459 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -2.385 -0.552 3.269 1.00 0.00 H new ATOM 0 HZ PHE A 4 -4.033 0.733 4.574 1.00 0.00 H new ATOM 87 N PRO A 5 -3.668 -1.243 -1.796 1.00 0.00 N ATOM 88 CA PRO A 5 -3.528 -2.678 -1.576 1.00 0.00 C ATOM 89 C PRO A 5 -3.324 -3.015 -0.097 1.00 0.00 C ATOM 90 O PRO A 5 -4.228 -3.523 0.568 1.00 0.00 O ATOM 91 CB PRO A 5 -2.256 -3.011 -2.359 1.00 0.00 C ATOM 92 CG PRO A 5 -2.096 -1.914 -3.343 1.00 0.00 C ATOM 93 CD PRO A 5 -2.622 -0.708 -2.677 1.00 0.00 C ATOM 0 HA PRO A 5 -4.413 -3.234 -1.886 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -1.393 -3.073 -1.697 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -2.344 -3.976 -2.858 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -1.050 -1.785 -3.620 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -2.645 -2.127 -4.261 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -1.847 -0.189 -2.113 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -3.026 0.005 -3.395 1.00 0.00 H new ATOM 101 N TRP A 6 -2.115 -2.706 0.381 1.00 0.00 N ATOM 102 CA TRP A 6 -1.678 -2.931 1.768 1.00 0.00 C ATOM 103 C TRP A 6 -0.171 -3.139 1.779 1.00 0.00 C ATOM 104 O TRP A 6 0.535 -2.711 2.691 1.00 0.00 O ATOM 105 CB TRP A 6 -2.362 -4.126 2.422 1.00 0.00 C ATOM 106 CG TRP A 6 -1.961 -5.427 1.831 1.00 0.00 C ATOM 107 CD1 TRP A 6 -2.666 -6.144 0.927 1.00 0.00 C ATOM 108 CD2 TRP A 6 -0.771 -6.175 2.109 1.00 0.00 C ATOM 109 NE1 TRP A 6 -1.991 -7.283 0.607 1.00 0.00 N ATOM 110 CE2 TRP A 6 -0.826 -7.336 1.325 1.00 0.00 C ATOM 111 CE3 TRP A 6 0.334 -5.973 2.942 1.00 0.00 C ATOM 112 CZ2 TRP A 6 0.180 -8.298 1.345 1.00 0.00 C ATOM 113 CZ3 TRP A 6 1.334 -6.927 2.963 1.00 0.00 C ATOM 114 CH2 TRP A 6 1.250 -8.079 2.170 1.00 0.00 C ATOM 0 H TRP A 6 -1.392 -2.281 -0.199 1.00 0.00 H new ATOM 0 HA TRP A 6 -1.958 -2.052 2.348 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -2.129 -4.131 3.487 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -3.442 -4.012 2.332 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -3.623 -5.856 0.519 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -2.304 -7.986 -0.062 1.00 0.00 H new ATOM 0 HE3 TRP A 6 0.405 -5.088 3.557 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 0.118 -9.185 0.732 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 2.194 -6.782 3.601 1.00 0.00 H new ATOM 0 HH2 TRP A 6 2.045 -8.809 2.210 1.00 0.00 H new ATOM 125 N TRP A 7 0.293 -3.809 0.731 1.00 0.00 N ATOM 126 CA TRP A 7 1.704 -4.108 0.529 1.00 0.00 C ATOM 127 C TRP A 7 2.360 -2.967 -0.187 1.00 0.00 C ATOM 128 O TRP A 7 3.569 -2.958 -0.408 1.00 0.00 O ATOM 129 CB TRP A 7 1.845 -5.320 -0.375 1.00 0.00 C ATOM 130 CG TRP A 7 0.999 -5.159 -1.594 1.00 0.00 C ATOM 131 CD1 TRP A 7 -0.196 -5.732 -1.782 1.00 0.00 C ATOM 132 CD2 TRP A 7 1.229 -4.335 -2.752 1.00 0.00 C ATOM 133 NE1 TRP A 7 -0.729 -5.352 -2.973 1.00 0.00 N ATOM 134 CE2 TRP A 7 0.123 -4.500 -3.596 1.00 0.00 C ATOM 135 CE3 TRP A 7 2.248 -3.486 -3.166 1.00 0.00 C ATOM 136 CZ2 TRP A 7 0.000 -3.849 -4.819 1.00 0.00 C ATOM 137 CZ3 TRP A 7 2.115 -2.829 -4.373 1.00 0.00 C ATOM 138 CH2 TRP A 7 1.006 -3.011 -5.183 1.00 0.00 C ATOM 0 H TRP A 7 -0.309 -4.164 -0.012 1.00 0.00 H new ATOM 0 HA TRP A 7 2.161 -4.284 1.503 1.00 0.00 H new ATOM 0 HB2 TRP A 7 2.889 -5.448 -0.663 1.00 0.00 H new ATOM 0 HB3 TRP A 7 1.550 -6.220 0.164 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -0.671 -6.404 -1.083 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -1.629 -5.659 -3.341 1.00 0.00 H new ATOM 0 HE3 TRP A 7 3.127 -3.343 -2.555 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -0.860 -4.003 -5.454 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 2.896 -2.156 -4.694 1.00 0.00 H new ATOM 0 HH2 TRP A 7 0.940 -2.478 -6.120 1.00 0.00 H new ATOM 149 N TRP A 8 1.529 -2.059 -0.655 1.00 0.00 N ATOM 150 CA TRP A 8 2.002 -0.978 -1.456 1.00 0.00 C ATOM 151 C TRP A 8 2.627 0.193 -0.657 1.00 0.00 C ATOM 152 O TRP A 8 3.520 0.868 -1.162 1.00 0.00 O ATOM 153 CB TRP A 8 0.881 -0.518 -2.334 1.00 0.00 C ATOM 154 CG TRP A 8 0.279 0.633 -1.741 1.00 0.00 C ATOM 155 CD1 TRP A 8 -0.550 0.642 -0.718 1.00 0.00 C ATOM 156 CD2 TRP A 8 0.553 1.943 -2.090 1.00 0.00 C ATOM 157 NE1 TRP A 8 -0.847 1.930 -0.392 1.00 0.00 N ATOM 158 CE2 TRP A 8 -0.172 2.763 -1.251 1.00 0.00 C ATOM 159 CE3 TRP A 8 1.347 2.464 -3.058 1.00 0.00 C ATOM 160 CZ2 TRP A 8 -0.114 4.142 -1.358 1.00 0.00 C ATOM 161 CZ3 TRP A 8 1.425 3.831 -3.192 1.00 0.00 C ATOM 162 CH2 TRP A 8 0.692 4.664 -2.339 1.00 0.00 C ATOM 0 H TRP A 8 0.523 -2.059 -0.487 1.00 0.00 H new ATOM 0 HA TRP A 8 2.831 -1.352 -2.057 1.00 0.00 H new ATOM 0 HB2 TRP A 8 1.254 -0.279 -3.330 1.00 0.00 H new ATOM 0 HB3 TRP A 8 0.143 -1.312 -2.452 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -0.934 -0.234 -0.217 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -1.466 2.226 0.363 1.00 0.00 H new ATOM 0 HE3 TRP A 8 1.909 1.816 -3.714 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -0.680 4.781 -0.697 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 2.053 4.262 -3.957 1.00 0.00 H new ATOM 0 HH2 TRP A 8 0.762 5.736 -2.455 1.00 0.00 H new ATOM 173 N PRO A 9 2.224 0.427 0.610 1.00 0.00 N ATOM 174 CA PRO A 9 2.808 1.463 1.444 1.00 0.00 C ATOM 175 C PRO A 9 3.977 0.821 2.122 1.00 0.00 C ATOM 176 O PRO A 9 4.229 0.978 3.318 1.00 0.00 O ATOM 177 CB PRO A 9 1.701 1.781 2.445 1.00 0.00 C ATOM 178 CG PRO A 9 0.852 0.545 2.513 1.00 0.00 C ATOM 179 CD PRO A 9 1.253 -0.353 1.365 1.00 0.00 C ATOM 0 HA PRO A 9 3.142 2.363 0.928 1.00 0.00 H new ATOM 0 HB2 PRO A 9 2.115 2.026 3.423 1.00 0.00 H new ATOM 0 HB3 PRO A 9 1.115 2.642 2.122 1.00 0.00 H new ATOM 0 HG2 PRO A 9 0.995 0.035 3.465 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -0.205 0.803 2.445 1.00 0.00 H new ATOM 0 HD2 PRO A 9 1.687 -1.286 1.724 1.00 0.00 H new ATOM 0 HD3 PRO A 9 0.393 -0.618 0.750 1.00 0.00 H new ATOM 187 N PHE A 10 4.596 -0.013 1.321 1.00 0.00 N ATOM 188 CA PHE A 10 5.663 -0.858 1.736 1.00 0.00 C ATOM 189 C PHE A 10 6.730 -0.943 0.644 1.00 0.00 C ATOM 190 O PHE A 10 7.925 -0.863 0.927 1.00 0.00 O ATOM 191 CB PHE A 10 4.988 -2.199 1.982 1.00 0.00 C ATOM 192 CG PHE A 10 5.880 -3.306 2.433 1.00 0.00 C ATOM 193 CD1 PHE A 10 6.891 -3.091 3.350 1.00 0.00 C ATOM 194 CD2 PHE A 10 5.689 -4.575 1.929 1.00 0.00 C ATOM 195 CE1 PHE A 10 7.700 -4.135 3.756 1.00 0.00 C ATOM 196 CE2 PHE A 10 6.486 -5.619 2.324 1.00 0.00 C ATOM 197 CZ PHE A 10 7.498 -5.404 3.242 1.00 0.00 C ATOM 0 H PHE A 10 4.355 -0.117 0.335 1.00 0.00 H new ATOM 0 HA PHE A 10 6.184 -0.497 2.623 1.00 0.00 H new ATOM 0 HB2 PHE A 10 4.208 -2.059 2.731 1.00 0.00 H new ATOM 0 HB3 PHE A 10 4.494 -2.509 1.061 1.00 0.00 H new ATOM 0 HD1 PHE A 10 7.050 -2.101 3.752 1.00 0.00 H new ATOM 0 HD2 PHE A 10 4.900 -4.750 1.212 1.00 0.00 H new ATOM 0 HE1 PHE A 10 8.489 -3.961 4.473 1.00 0.00 H new ATOM 0 HE2 PHE A 10 6.324 -6.607 1.919 1.00 0.00 H new ATOM 0 HZ PHE A 10 8.128 -6.223 3.556 1.00 0.00 H new ATOM 207 N LEU A 11 6.287 -1.085 -0.610 1.00 0.00 N ATOM 208 CA LEU A 11 7.217 -1.153 -1.738 1.00 0.00 C ATOM 209 C LEU A 11 7.664 0.250 -2.136 1.00 0.00 C ATOM 210 O LEU A 11 8.720 0.423 -2.745 1.00 0.00 O ATOM 211 CB LEU A 11 6.602 -1.873 -2.950 1.00 0.00 C ATOM 212 CG LEU A 11 5.733 -1.020 -3.875 1.00 0.00 C ATOM 213 CD1 LEU A 11 5.537 -1.718 -5.212 1.00 0.00 C ATOM 214 CD2 LEU A 11 4.399 -0.767 -3.221 1.00 0.00 C ATOM 0 H LEU A 11 5.302 -1.154 -0.866 1.00 0.00 H new ATOM 0 HA LEU A 11 8.081 -1.733 -1.414 1.00 0.00 H new ATOM 0 HB2 LEU A 11 7.412 -2.302 -3.540 1.00 0.00 H new ATOM 0 HB3 LEU A 11 5.999 -2.704 -2.585 1.00 0.00 H new ATOM 0 HG LEU A 11 6.233 -0.068 -4.054 1.00 0.00 H new ATOM 0 HD11 LEU A 11 4.916 -1.098 -5.859 1.00 0.00 H new ATOM 0 HD12 LEU A 11 6.506 -1.878 -5.684 1.00 0.00 H new ATOM 0 HD13 LEU A 11 5.048 -2.679 -5.053 1.00 0.00 H new ATOM 0 HD21 LEU A 11 3.780 -0.159 -3.881 1.00 0.00 H new ATOM 0 HD22 LEU A 11 3.901 -1.718 -3.030 1.00 0.00 H new ATOM 0 HD23 LEU A 11 4.550 -0.241 -2.278 1.00 0.00 H new ATOM 226 N ARG A 12 6.846 1.246 -1.786 1.00 0.00 N ATOM 227 CA ARG A 12 7.147 2.641 -2.101 1.00 0.00 C ATOM 228 C ARG A 12 8.608 2.964 -1.803 1.00 0.00 C ATOM 229 O ARG A 12 9.281 3.628 -2.591 1.00 0.00 O ATOM 230 CB ARG A 12 6.240 3.584 -1.302 1.00 0.00 C ATOM 231 CG ARG A 12 4.768 3.515 -1.688 1.00 0.00 C ATOM 232 CD ARG A 12 3.977 4.632 -1.026 1.00 0.00 C ATOM 233 NE ARG A 12 4.503 5.953 -1.367 1.00 0.00 N ATOM 234 CZ ARG A 12 4.536 6.443 -2.604 1.00 0.00 C ATOM 235 NH1 ARG A 12 4.068 5.730 -3.620 1.00 0.00 N ATOM 236 NH2 ARG A 12 5.038 7.650 -2.824 1.00 0.00 N ATOM 0 H ARG A 12 5.969 1.110 -1.283 1.00 0.00 H new ATOM 0 HA ARG A 12 6.964 2.787 -3.166 1.00 0.00 H new ATOM 0 HB2 ARG A 12 6.337 3.350 -0.242 1.00 0.00 H new ATOM 0 HB3 ARG A 12 6.591 4.607 -1.436 1.00 0.00 H new ATOM 0 HG2 ARG A 12 4.669 3.587 -2.771 1.00 0.00 H new ATOM 0 HG3 ARG A 12 4.356 2.550 -1.394 1.00 0.00 H new ATOM 0 HD2 ARG A 12 2.933 4.568 -1.332 1.00 0.00 H new ATOM 0 HD3 ARG A 12 4.000 4.501 0.056 1.00 0.00 H new ATOM 0 HE ARG A 12 4.866 6.534 -0.611 1.00 0.00 H new ATOM 0 HH11 ARG A 12 3.680 4.801 -3.455 1.00 0.00 H new ATOM 0 HH12 ARG A 12 4.096 6.111 -4.566 1.00 0.00 H new ATOM 0 HH21 ARG A 12 5.398 8.202 -2.046 1.00 0.00 H new ATOM 0 HH22 ARG A 12 5.064 8.027 -3.772 1.00 0.00 H new ATOM 250 N ARG A 13 9.089 2.483 -0.661 1.00 0.00 N ATOM 251 CA ARG A 13 10.470 2.710 -0.251 1.00 0.00 C ATOM 252 C ARG A 13 10.816 1.870 0.974 1.00 0.00 C ATOM 253 O ARG A 13 11.757 1.053 0.880 1.00 0.00 O ATOM 254 CB ARG A 13 10.710 4.201 0.029 1.00 0.00 C ATOM 255 CG ARG A 13 9.688 4.841 0.963 1.00 0.00 C ATOM 256 CD ARG A 13 9.853 4.372 2.401 1.00 0.00 C ATOM 257 NE ARG A 13 8.897 5.010 3.300 1.00 0.00 N ATOM 258 CZ ARG A 13 8.844 4.773 4.607 1.00 0.00 C ATOM 259 NH1 ARG A 13 9.690 3.915 5.163 1.00 0.00 N ATOM 260 NH2 ARG A 13 7.946 5.393 5.360 1.00 0.00 N ATOM 0 H ARG A 13 8.540 1.932 -0.001 1.00 0.00 H new ATOM 0 HA ARG A 13 11.124 2.404 -1.068 1.00 0.00 H new ATOM 0 HB2 ARG A 13 11.704 4.321 0.461 1.00 0.00 H new ATOM 0 HB3 ARG A 13 10.706 4.741 -0.918 1.00 0.00 H new ATOM 0 HG2 ARG A 13 9.790 5.925 0.922 1.00 0.00 H new ATOM 0 HG3 ARG A 13 8.682 4.602 0.617 1.00 0.00 H new ATOM 0 HD2 ARG A 13 9.726 3.290 2.446 1.00 0.00 H new ATOM 0 HD3 ARG A 13 10.867 4.588 2.738 1.00 0.00 H new ATOM 0 HE ARG A 13 8.233 5.675 2.904 1.00 0.00 H new ATOM 0 HH11 ARG A 13 10.383 3.436 4.587 1.00 0.00 H new ATOM 0 HH12 ARG A 13 9.648 3.735 6.166 1.00 0.00 H new ATOM 0 HH21 ARG A 13 7.294 6.053 4.937 1.00 0.00 H new ATOM 0 HH22 ARG A 13 7.907 5.210 6.363 1.00 0.00 H new HETATM 274 N NH2 A 14 9.994 0.889 1.333 1.00 0.00 N TER 277 NH2 A 14