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+ -177:sc= 0.528 (180deg=0.52) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -6.395 -1.998 1.471 1.00 0.00 N ATOM 2 CA VAL A 1 -7.784 -2.509 1.342 1.00 0.00 C ATOM 3 C VAL A 1 -8.760 -1.374 1.049 1.00 0.00 C ATOM 4 O VAL A 1 -9.674 -1.522 0.236 1.00 0.00 O ATOM 5 CB VAL A 1 -8.232 -3.237 2.626 1.00 0.00 C ATOM 6 CG1 VAL A 1 -9.636 -3.801 2.464 1.00 0.00 C ATOM 7 CG2 VAL A 1 -7.247 -4.338 2.988 1.00 0.00 C ATOM 0 H1 VAL A 1 -5.744 -2.795 1.619 1.00 0.00 H new ATOM 0 H2 VAL A 1 -6.129 -1.491 0.602 1.00 0.00 H new ATOM 0 H3 VAL A 1 -6.338 -1.349 2.282 1.00 0.00 H new ATOM 0 HA VAL A 1 -7.789 -3.214 0.510 1.00 0.00 H new ATOM 0 HB VAL A 1 -8.250 -2.513 3.441 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -9.932 -4.310 3.381 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -10.333 -2.988 2.259 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -9.650 -4.509 1.635 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -7.580 -4.840 3.896 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -7.193 -5.060 2.173 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -6.261 -3.904 3.154 1.00 0.00 H new ATOM 19 N ARG A 2 -8.562 -0.245 1.720 1.00 0.00 N ATOM 20 CA ARG A 2 -9.423 0.919 1.540 1.00 0.00 C ATOM 21 C ARG A 2 -9.424 1.393 0.089 1.00 0.00 C ATOM 22 O ARG A 2 -10.462 1.790 -0.441 1.00 0.00 O ATOM 23 CB ARG A 2 -8.973 2.058 2.455 1.00 0.00 C ATOM 24 CG ARG A 2 -9.042 1.716 3.934 1.00 0.00 C ATOM 25 CD ARG A 2 -8.553 2.870 4.792 1.00 0.00 C ATOM 26 NE ARG A 2 -7.161 3.208 4.507 1.00 0.00 N ATOM 27 CZ ARG A 2 -6.511 4.211 5.088 1.00 0.00 C ATOM 28 NH1 ARG A 2 -7.128 4.983 5.973 1.00 0.00 N ATOM 29 NH2 ARG A 2 -5.242 4.446 4.782 1.00 0.00 N ATOM 0 H ARG A 2 -7.810 -0.111 2.396 1.00 0.00 H new ATOM 0 HA ARG A 2 -10.439 0.623 1.803 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -7.949 2.333 2.202 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -9.594 2.933 2.264 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -10.069 1.469 4.205 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -8.438 0.831 4.133 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -9.182 3.743 4.618 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -8.655 2.608 5.845 1.00 0.00 H new ATOM 0 HE ARG A 2 -6.659 2.642 3.823 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -8.105 4.808 6.210 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -6.626 5.752 6.417 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -4.764 3.857 4.100 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -4.744 5.216 5.228 1.00 0.00 H new ATOM 43 N ARG A 3 -8.256 1.351 -0.546 1.00 0.00 N ATOM 44 CA ARG A 3 -8.114 1.777 -1.931 1.00 0.00 C ATOM 45 C ARG A 3 -6.709 1.496 -2.364 1.00 0.00 C ATOM 46 O ARG A 3 -6.135 2.178 -3.215 1.00 0.00 O ATOM 47 CB ARG A 3 -8.428 3.262 -2.072 1.00 0.00 C ATOM 48 CG ARG A 3 -7.427 4.141 -1.354 1.00 0.00 C ATOM 49 CD ARG A 3 -7.824 5.600 -1.416 1.00 0.00 C ATOM 50 NE ARG A 3 -7.966 6.073 -2.790 1.00 0.00 N ATOM 51 CZ ARG A 3 -8.259 7.329 -3.112 1.00 0.00 C ATOM 52 NH1 ARG A 3 -8.428 8.239 -2.161 1.00 0.00 N ATOM 53 NH2 ARG A 3 -8.380 7.677 -4.385 1.00 0.00 N ATOM 0 H ARG A 3 -7.390 1.024 -0.118 1.00 0.00 H new ATOM 0 HA ARG A 3 -8.816 1.231 -2.561 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -8.445 3.527 -3.129 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -9.425 3.457 -1.678 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -7.348 3.828 -0.313 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -6.441 4.012 -1.801 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -8.765 5.742 -0.885 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -7.074 6.201 -0.902 1.00 0.00 H new ATOM 0 HE ARG A 3 -7.833 5.401 -3.546 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -8.333 7.975 -1.180 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -8.653 9.202 -2.411 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -8.248 6.981 -5.119 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -8.605 8.641 -4.631 1.00 0.00 H new ATOM 67 N PHE A 4 -6.168 0.472 -1.750 1.00 0.00 N ATOM 68 CA PHE A 4 -4.832 0.050 -2.020 1.00 0.00 C ATOM 69 C PHE A 4 -4.677 -1.429 -1.759 1.00 0.00 C ATOM 70 O PHE A 4 -5.503 -2.055 -1.095 1.00 0.00 O ATOM 71 CB PHE A 4 -3.845 0.799 -1.140 1.00 0.00 C ATOM 72 CG PHE A 4 -4.009 0.533 0.331 1.00 0.00 C ATOM 73 CD1 PHE A 4 -4.993 1.178 1.058 1.00 0.00 C ATOM 74 CD2 PHE A 4 -3.169 -0.362 0.986 1.00 0.00 C ATOM 75 CE1 PHE A 4 -5.145 0.937 2.411 1.00 0.00 C ATOM 76 CE2 PHE A 4 -3.317 -0.605 2.338 1.00 0.00 C ATOM 77 CZ PHE A 4 -4.307 0.044 3.051 1.00 0.00 C ATOM 0 H PHE A 4 -6.651 -0.088 -1.048 1.00 0.00 H new ATOM 0 HA PHE A 4 -4.627 0.263 -3.069 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -2.832 0.528 -1.437 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -3.954 1.869 -1.319 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -5.650 1.878 0.563 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -2.394 -0.871 0.433 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -5.918 1.446 2.967 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -2.660 -1.301 2.837 1.00 0.00 H new ATOM 0 HZ PHE A 4 -4.426 -0.147 4.107 1.00 0.00 H new ATOM 87 N PRO A 5 -3.585 -1.989 -2.256 1.00 0.00 N ATOM 88 CA PRO A 5 -3.256 -3.397 -2.066 1.00 0.00 C ATOM 89 C PRO A 5 -3.101 -3.748 -0.585 1.00 0.00 C ATOM 90 O PRO A 5 -3.984 -4.361 0.016 1.00 0.00 O ATOM 91 CB PRO A 5 -1.901 -3.520 -2.770 1.00 0.00 C ATOM 92 CG PRO A 5 -1.835 -2.371 -3.702 1.00 0.00 C ATOM 93 CD PRO A 5 -2.552 -1.277 -3.018 1.00 0.00 C ATOM 0 HA PRO A 5 -4.028 -4.063 -2.450 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -1.081 -3.491 -2.052 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -1.821 -4.466 -3.306 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -0.802 -2.094 -3.913 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -2.302 -2.611 -4.657 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -1.891 -0.706 -2.366 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -2.986 -0.573 -3.728 1.00 0.00 H new ATOM 101 N TRP A 6 -1.961 -3.329 -0.030 1.00 0.00 N ATOM 102 CA TRP A 6 -1.587 -3.543 1.375 1.00 0.00 C ATOM 103 C TRP A 6 -0.072 -3.535 1.478 1.00 0.00 C ATOM 104 O TRP A 6 0.512 -3.029 2.436 1.00 0.00 O ATOM 105 CB TRP A 6 -2.133 -4.851 1.938 1.00 0.00 C ATOM 106 CG TRP A 6 -1.553 -6.055 1.291 1.00 0.00 C ATOM 107 CD1 TRP A 6 -2.125 -6.787 0.308 1.00 0.00 C ATOM 108 CD2 TRP A 6 -0.298 -6.677 1.585 1.00 0.00 C ATOM 109 NE1 TRP A 6 -1.307 -7.818 -0.044 1.00 0.00 N ATOM 110 CE2 TRP A 6 -0.177 -7.782 0.730 1.00 0.00 C ATOM 111 CE3 TRP A 6 0.735 -6.402 2.484 1.00 0.00 C ATOM 112 CZ2 TRP A 6 0.935 -8.620 0.746 1.00 0.00 C ATOM 113 CZ3 TRP A 6 1.840 -7.232 2.502 1.00 0.00 C ATOM 114 CH2 TRP A 6 1.932 -8.331 1.639 1.00 0.00 C ATOM 0 H TRP A 6 -1.253 -2.818 -0.557 1.00 0.00 H new ATOM 0 HA TRP A 6 -2.025 -2.739 1.966 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -1.932 -4.890 3.009 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -3.216 -4.867 1.816 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -3.089 -6.584 -0.133 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -1.505 -8.508 -0.769 1.00 0.00 H new ATOM 0 HE3 TRP A 6 0.671 -5.556 3.153 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 1.008 -9.466 0.079 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 2.645 -7.030 3.193 1.00 0.00 H new ATOM 0 HH2 TRP A 6 2.807 -8.963 1.679 1.00 0.00 H new ATOM 125 N TRP A 7 0.541 -4.112 0.455 1.00 0.00 N ATOM 126 CA TRP A 7 1.987 -4.209 0.335 1.00 0.00 C ATOM 127 C TRP A 7 2.528 -2.966 -0.305 1.00 0.00 C ATOM 128 O TRP A 7 3.735 -2.823 -0.502 1.00 0.00 O ATOM 129 CB TRP A 7 2.339 -5.358 -0.594 1.00 0.00 C ATOM 130 CG TRP A 7 1.558 -5.255 -1.862 1.00 0.00 C ATOM 131 CD1 TRP A 7 0.462 -5.964 -2.154 1.00 0.00 C ATOM 132 CD2 TRP A 7 1.752 -4.356 -2.967 1.00 0.00 C ATOM 133 NE1 TRP A 7 -0.038 -5.601 -3.365 1.00 0.00 N ATOM 134 CE2 TRP A 7 0.735 -4.619 -3.893 1.00 0.00 C ATOM 135 CE3 TRP A 7 2.677 -3.369 -3.272 1.00 0.00 C ATOM 136 CZ2 TRP A 7 0.610 -3.931 -5.096 1.00 0.00 C ATOM 137 CZ3 TRP A 7 2.541 -2.679 -4.455 1.00 0.00 C ATOM 138 CH2 TRP A 7 1.523 -2.956 -5.351 1.00 0.00 C ATOM 0 H TRP A 7 0.039 -4.532 -0.327 1.00 0.00 H new ATOM 0 HA TRP A 7 2.406 -4.354 1.331 1.00 0.00 H new ATOM 0 HB2 TRP A 7 3.406 -5.343 -0.814 1.00 0.00 H new ATOM 0 HB3 TRP A 7 2.127 -6.309 -0.104 1.00 0.00 H new ATOM 0 HD1 TRP A 7 0.033 -6.721 -1.515 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -0.864 -6.004 -3.807 1.00 0.00 H new ATOM 0 HE3 TRP A 7 3.488 -3.146 -2.595 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -0.178 -4.161 -5.797 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 3.249 -1.899 -4.691 1.00 0.00 H new ATOM 0 HH2 TRP A 7 1.453 -2.389 -6.267 1.00 0.00 H new ATOM 149 N TRP A 8 1.621 -2.123 -0.753 1.00 0.00 N ATOM 150 CA TRP A 8 2.017 -0.970 -1.493 1.00 0.00 C ATOM 151 C TRP A 8 2.451 0.244 -0.634 1.00 0.00 C ATOM 152 O TRP A 8 3.306 1.014 -1.062 1.00 0.00 O ATOM 153 CB TRP A 8 0.932 -0.628 -2.471 1.00 0.00 C ATOM 154 CG TRP A 8 0.112 0.402 -1.923 1.00 0.00 C ATOM 155 CD1 TRP A 8 -0.760 0.260 -0.943 1.00 0.00 C ATOM 156 CD2 TRP A 8 0.150 1.741 -2.285 1.00 0.00 C ATOM 157 NE1 TRP A 8 -1.295 1.473 -0.639 1.00 0.00 N ATOM 158 CE2 TRP A 8 -0.748 2.414 -1.478 1.00 0.00 C ATOM 159 CE3 TRP A 8 0.871 2.410 -3.233 1.00 0.00 C ATOM 160 CZ2 TRP A 8 -0.945 3.778 -1.591 1.00 0.00 C ATOM 161 CZ3 TRP A 8 0.690 3.768 -3.367 1.00 0.00 C ATOM 162 CH2 TRP A 8 -0.217 4.444 -2.543 1.00 0.00 C ATOM 0 H TRP A 8 0.616 -2.223 -0.613 1.00 0.00 H new ATOM 0 HA TRP A 8 2.931 -1.228 -2.028 1.00 0.00 H new ATOM 0 HB2 TRP A 8 1.367 -0.299 -3.415 1.00 0.00 H new ATOM 0 HB3 TRP A 8 0.331 -1.511 -2.688 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -1.010 -0.672 -0.459 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -1.986 1.654 0.089 1.00 0.00 H new ATOM 0 HE3 TRP A 8 1.570 1.883 -3.866 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -1.645 4.298 -0.954 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 1.250 4.314 -4.111 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -0.346 5.510 -2.659 1.00 0.00 H new ATOM 173 N PRO A 9 1.946 0.424 0.605 1.00 0.00 N ATOM 174 CA PRO A 9 2.405 1.521 1.459 1.00 0.00 C ATOM 175 C PRO A 9 3.786 1.141 1.916 1.00 0.00 C ATOM 176 O PRO A 9 4.592 1.936 2.401 1.00 0.00 O ATOM 177 CB PRO A 9 1.430 1.484 2.632 1.00 0.00 C ATOM 178 CG PRO A 9 1.049 0.046 2.730 1.00 0.00 C ATOM 179 CD PRO A 9 0.998 -0.454 1.312 1.00 0.00 C ATOM 0 HA PRO A 9 2.438 2.504 0.990 1.00 0.00 H new ATOM 0 HB2 PRO A 9 1.896 1.838 3.551 1.00 0.00 H new ATOM 0 HB3 PRO A 9 0.561 2.117 2.451 1.00 0.00 H new ATOM 0 HG2 PRO A 9 1.777 -0.514 3.317 1.00 0.00 H new ATOM 0 HG3 PRO A 9 0.084 -0.072 3.223 1.00 0.00 H new ATOM 0 HD2 PRO A 9 1.293 -1.501 1.244 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -0.006 -0.379 0.895 1.00 0.00 H new ATOM 187 N PHE A 10 3.977 -0.146 1.742 1.00 0.00 N ATOM 188 CA PHE A 10 5.155 -0.880 2.080 1.00 0.00 C ATOM 189 C PHE A 10 6.276 -0.698 1.048 1.00 0.00 C ATOM 190 O PHE A 10 7.426 -0.461 1.418 1.00 0.00 O ATOM 191 CB PHE A 10 4.688 -2.325 2.142 1.00 0.00 C ATOM 192 CG PHE A 10 5.756 -3.343 2.375 1.00 0.00 C ATOM 193 CD1 PHE A 10 6.763 -3.139 3.302 1.00 0.00 C ATOM 194 CD2 PHE A 10 5.741 -4.517 1.650 1.00 0.00 C ATOM 195 CE1 PHE A 10 7.739 -4.098 3.497 1.00 0.00 C ATOM 196 CE2 PHE A 10 6.704 -5.475 1.837 1.00 0.00 C ATOM 197 CZ PHE A 10 7.710 -5.270 2.762 1.00 0.00 C ATOM 0 H PHE A 10 3.258 -0.741 1.331 1.00 0.00 H new ATOM 0 HA PHE A 10 5.589 -0.536 3.019 1.00 0.00 H new ATOM 0 HB2 PHE A 10 3.948 -2.414 2.937 1.00 0.00 H new ATOM 0 HB3 PHE A 10 4.182 -2.564 1.207 1.00 0.00 H new ATOM 0 HD1 PHE A 10 6.786 -2.225 3.877 1.00 0.00 H new ATOM 0 HD2 PHE A 10 4.959 -4.684 0.924 1.00 0.00 H new ATOM 0 HE1 PHE A 10 8.523 -3.933 4.222 1.00 0.00 H new ATOM 0 HE2 PHE A 10 6.676 -6.389 1.262 1.00 0.00 H new ATOM 0 HZ PHE A 10 8.471 -6.022 2.911 1.00 0.00 H new ATOM 207 N LEU A 11 5.950 -0.830 -0.245 1.00 0.00 N ATOM 208 CA LEU A 11 6.970 -0.693 -1.293 1.00 0.00 C ATOM 209 C LEU A 11 7.343 0.768 -1.542 1.00 0.00 C ATOM 210 O LEU A 11 8.511 1.074 -1.787 1.00 0.00 O ATOM 211 CB LEU A 11 6.542 -1.374 -2.609 1.00 0.00 C ATOM 212 CG LEU A 11 5.815 -0.500 -3.635 1.00 0.00 C ATOM 213 CD1 LEU A 11 5.887 -1.132 -5.016 1.00 0.00 C ATOM 214 CD2 LEU A 11 4.378 -0.325 -3.222 1.00 0.00 C ATOM 0 H LEU A 11 5.009 -1.027 -0.585 1.00 0.00 H new ATOM 0 HA LEU A 11 7.858 -1.207 -0.924 1.00 0.00 H new ATOM 0 HB2 LEU A 11 7.433 -1.785 -3.084 1.00 0.00 H new ATOM 0 HB3 LEU A 11 5.895 -2.216 -2.361 1.00 0.00 H new ATOM 0 HG LEU A 11 6.300 0.475 -3.675 1.00 0.00 H new ATOM 0 HD11 LEU A 11 5.366 -0.499 -5.734 1.00 0.00 H new ATOM 0 HD12 LEU A 11 6.930 -1.236 -5.315 1.00 0.00 H new ATOM 0 HD13 LEU A 11 5.417 -2.115 -4.991 1.00 0.00 H new ATOM 0 HD21 LEU A 11 3.862 0.297 -3.953 1.00 0.00 H new ATOM 0 HD22 LEU A 11 3.893 -1.300 -3.169 1.00 0.00 H new ATOM 0 HD23 LEU A 11 4.336 0.155 -2.244 1.00 0.00 H new ATOM 226 N ARG A 12 6.363 1.672 -1.484 1.00 0.00 N ATOM 227 CA ARG A 12 6.638 3.090 -1.712 1.00 0.00 C ATOM 228 C ARG A 12 7.718 3.596 -0.759 1.00 0.00 C ATOM 229 O ARG A 12 8.765 4.076 -1.195 1.00 0.00 O ATOM 230 CB ARG A 12 5.371 3.939 -1.561 1.00 0.00 C ATOM 231 CG ARG A 12 4.567 3.656 -0.301 1.00 0.00 C ATOM 232 CD ARG A 12 3.708 4.851 0.084 1.00 0.00 C ATOM 233 NE ARG A 12 2.944 5.367 -1.049 1.00 0.00 N ATOM 234 CZ ARG A 12 2.188 6.460 -0.992 1.00 0.00 C ATOM 235 NH1 ARG A 12 2.077 7.136 0.144 1.00 0.00 N ATOM 236 NH2 ARG A 12 1.542 6.880 -2.071 1.00 0.00 N ATOM 0 H ARG A 12 5.387 1.452 -1.284 1.00 0.00 H new ATOM 0 HA ARG A 12 6.996 3.188 -2.737 1.00 0.00 H new ATOM 0 HB2 ARG A 12 5.652 4.992 -1.568 1.00 0.00 H new ATOM 0 HB3 ARG A 12 4.733 3.773 -2.429 1.00 0.00 H new ATOM 0 HG2 ARG A 12 3.932 2.785 -0.460 1.00 0.00 H new ATOM 0 HG3 ARG A 12 5.244 3.412 0.518 1.00 0.00 H new ATOM 0 HD2 ARG A 12 3.023 4.562 0.881 1.00 0.00 H new ATOM 0 HD3 ARG A 12 4.345 5.641 0.481 1.00 0.00 H new ATOM 0 HE ARG A 12 2.993 4.861 -1.933 1.00 0.00 H new ATOM 0 HH11 ARG A 12 2.572 6.818 0.977 1.00 0.00 H new ATOM 0 HH12 ARG A 12 1.496 7.974 0.184 1.00 0.00 H new ATOM 0 HH21 ARG A 12 1.624 6.365 -2.947 1.00 0.00 H new ATOM 0 HH22 ARG A 12 0.963 7.718 -2.025 1.00 0.00 H new ATOM 250 N ARG A 13 7.467 3.470 0.539 1.00 0.00 N ATOM 251 CA ARG A 13 8.427 3.899 1.548 1.00 0.00 C ATOM 252 C ARG A 13 9.498 2.839 1.744 1.00 0.00 C ATOM 253 O ARG A 13 10.686 3.157 1.528 1.00 0.00 O ATOM 254 CB ARG A 13 7.724 4.172 2.877 1.00 0.00 C ATOM 255 CG ARG A 13 6.837 5.404 2.860 1.00 0.00 C ATOM 256 CD ARG A 13 7.655 6.677 2.691 1.00 0.00 C ATOM 257 NE ARG A 13 6.824 7.879 2.728 1.00 0.00 N ATOM 258 CZ ARG A 13 5.902 8.173 1.815 1.00 0.00 C ATOM 259 NH1 ARG A 13 5.695 7.361 0.787 1.00 0.00 N ATOM 260 NH2 ARG A 13 5.189 9.285 1.930 1.00 0.00 N ATOM 0 H ARG A 13 6.606 3.074 0.917 1.00 0.00 H new ATOM 0 HA ARG A 13 8.896 4.820 1.201 1.00 0.00 H new ATOM 0 HB2 ARG A 13 7.120 3.305 3.142 1.00 0.00 H new ATOM 0 HB3 ARG A 13 8.476 4.288 3.658 1.00 0.00 H new ATOM 0 HG2 ARG A 13 6.115 5.323 2.047 1.00 0.00 H new ATOM 0 HG3 ARG A 13 6.267 5.457 3.788 1.00 0.00 H new ATOM 0 HD2 ARG A 13 8.405 6.732 3.480 1.00 0.00 H new ATOM 0 HD3 ARG A 13 8.192 6.638 1.743 1.00 0.00 H new ATOM 0 HE ARG A 13 6.959 8.532 3.500 1.00 0.00 H new ATOM 0 HH11 ARG A 13 6.244 6.506 0.694 1.00 0.00 H new ATOM 0 HH12 ARG A 13 4.987 7.591 0.090 1.00 0.00 H new ATOM 0 HH21 ARG A 13 5.348 9.913 2.718 1.00 0.00 H new ATOM 0 HH22 ARG A 13 4.482 9.512 1.231 1.00 0.00 H new HETATM 274 N NH2 A 14 9.113 1.596 1.996 1.00 0.00 N TER 277 NH2 A 14