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+ -179:sc= -0.326 (180deg=-0.329) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -6.013 -2.920 -1.121 1.00 0.00 N ATOM 2 CA VAL A 1 -6.191 -2.970 -2.594 1.00 0.00 C ATOM 3 C VAL A 1 -7.094 -1.840 -3.082 1.00 0.00 C ATOM 4 O VAL A 1 -6.836 -1.236 -4.123 1.00 0.00 O ATOM 5 CB VAL A 1 -6.780 -4.322 -3.043 1.00 0.00 C ATOM 6 CG1 VAL A 1 -5.808 -5.452 -2.741 1.00 0.00 C ATOM 7 CG2 VAL A 1 -8.122 -4.575 -2.372 1.00 0.00 C ATOM 0 H1 VAL A 1 -5.381 -3.690 -0.821 1.00 0.00 H new ATOM 0 H2 VAL A 1 -5.596 -2.006 -0.853 1.00 0.00 H new ATOM 0 H3 VAL A 1 -6.937 -3.029 -0.656 1.00 0.00 H new ATOM 0 HA VAL A 1 -5.202 -2.850 -3.036 1.00 0.00 H new ATOM 0 HB VAL A 1 -6.941 -4.285 -4.120 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -6.240 -6.399 -3.064 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -4.872 -5.279 -3.273 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -5.614 -5.489 -1.669 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -8.519 -5.534 -2.703 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -7.991 -4.591 -1.290 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -8.819 -3.781 -2.641 1.00 0.00 H new ATOM 19 N ARG A 2 -8.150 -1.558 -2.323 1.00 0.00 N ATOM 20 CA ARG A 2 -9.087 -0.496 -2.679 1.00 0.00 C ATOM 21 C ARG A 2 -8.361 0.838 -2.819 1.00 0.00 C ATOM 22 O ARG A 2 -8.658 1.631 -3.713 1.00 0.00 O ATOM 23 CB ARG A 2 -10.185 -0.379 -1.621 1.00 0.00 C ATOM 24 CG ARG A 2 -9.657 -0.051 -0.233 1.00 0.00 C ATOM 25 CD ARG A 2 -10.789 0.209 0.746 1.00 0.00 C ATOM 26 NE ARG A 2 -10.297 0.554 2.079 1.00 0.00 N ATOM 27 CZ ARG A 2 -9.592 -0.273 2.848 1.00 0.00 C ATOM 28 NH1 ARG A 2 -9.303 -1.497 2.426 1.00 0.00 N ATOM 29 NH2 ARG A 2 -9.179 0.126 4.043 1.00 0.00 N ATOM 0 H ARG A 2 -8.378 -2.049 -1.459 1.00 0.00 H new ATOM 0 HA ARG A 2 -9.541 -0.750 -3.637 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -10.891 0.394 -1.925 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -10.739 -1.317 -1.578 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -9.044 -0.877 0.129 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -9.012 0.826 -0.286 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -11.414 1.019 0.370 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -11.421 -0.677 0.812 1.00 0.00 H new ATOM 0 HE ARG A 2 -10.507 1.484 2.441 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -9.621 -1.808 1.508 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -8.763 -2.127 3.019 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -9.402 1.065 4.372 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -8.639 -0.507 4.633 1.00 0.00 H new ATOM 43 N ARG A 3 -7.407 1.072 -1.926 1.00 0.00 N ATOM 44 CA ARG A 3 -6.626 2.302 -1.933 1.00 0.00 C ATOM 45 C ARG A 3 -5.187 2.010 -1.525 1.00 0.00 C ATOM 46 O ARG A 3 -4.244 2.572 -2.083 1.00 0.00 O ATOM 47 CB ARG A 3 -7.248 3.335 -0.993 1.00 0.00 C ATOM 48 CG ARG A 3 -8.632 3.792 -1.424 1.00 0.00 C ATOM 49 CD ARG A 3 -9.241 4.757 -0.420 1.00 0.00 C ATOM 50 NE ARG A 3 -10.548 5.246 -0.853 1.00 0.00 N ATOM 51 CZ ARG A 3 -11.606 4.462 -1.052 1.00 0.00 C ATOM 52 NH1 ARG A 3 -11.520 3.154 -0.841 1.00 0.00 N ATOM 53 NH2 ARG A 3 -12.753 4.987 -1.460 1.00 0.00 N ATOM 0 H ARG A 3 -7.155 0.421 -1.183 1.00 0.00 H new ATOM 0 HA ARG A 3 -6.628 2.712 -2.943 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -7.310 2.911 0.009 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -6.590 4.202 -0.933 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -8.569 4.273 -2.400 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -9.283 2.925 -1.537 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -9.341 4.260 0.545 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -8.568 5.602 -0.275 1.00 0.00 H new ATOM 0 HE ARG A 3 -10.657 6.248 -1.012 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -10.641 2.745 -0.525 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -12.333 2.558 -0.995 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -12.825 5.992 -1.622 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -13.563 4.386 -1.612 1.00 0.00 H new ATOM 67 N PHE A 4 -5.030 1.110 -0.559 1.00 0.00 N ATOM 68 CA PHE A 4 -3.711 0.713 -0.081 1.00 0.00 C ATOM 69 C PHE A 4 -3.687 -0.791 0.173 1.00 0.00 C ATOM 70 O PHE A 4 -4.622 -1.347 0.749 1.00 0.00 O ATOM 71 CB PHE A 4 -3.332 1.450 1.204 1.00 0.00 C ATOM 72 CG PHE A 4 -3.808 2.878 1.268 1.00 0.00 C ATOM 73 CD1 PHE A 4 -5.108 3.171 1.650 1.00 0.00 C ATOM 74 CD2 PHE A 4 -2.953 3.924 0.964 1.00 0.00 C ATOM 75 CE1 PHE A 4 -5.546 4.480 1.722 1.00 0.00 C ATOM 76 CE2 PHE A 4 -3.386 5.235 1.034 1.00 0.00 C ATOM 77 CZ PHE A 4 -4.684 5.513 1.413 1.00 0.00 C ATOM 0 H PHE A 4 -5.805 0.640 -0.090 1.00 0.00 H new ATOM 0 HA PHE A 4 -2.985 0.975 -0.850 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -3.741 0.905 2.055 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -2.247 1.437 1.309 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -5.787 2.367 1.894 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -1.936 3.713 0.669 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -6.562 4.694 2.020 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -2.709 6.041 0.792 1.00 0.00 H new ATOM 0 HZ PHE A 4 -5.024 6.537 1.468 1.00 0.00 H new ATOM 87 N PRO A 5 -2.616 -1.470 -0.261 1.00 0.00 N ATOM 88 CA PRO A 5 -2.471 -2.910 -0.087 1.00 0.00 C ATOM 89 C PRO A 5 -2.002 -3.284 1.318 1.00 0.00 C ATOM 90 O PRO A 5 -2.781 -3.253 2.271 1.00 0.00 O ATOM 91 CB PRO A 5 -1.431 -3.285 -1.146 1.00 0.00 C ATOM 92 CG PRO A 5 -0.610 -2.056 -1.350 1.00 0.00 C ATOM 93 CD PRO A 5 -1.462 -0.876 -0.953 1.00 0.00 C ATOM 0 HA PRO A 5 -3.416 -3.441 -0.203 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -0.813 -4.119 -0.812 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -1.910 -3.595 -2.074 1.00 0.00 H new ATOM 0 HG2 PRO A 5 0.297 -2.095 -0.747 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -0.297 -1.971 -2.391 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -0.916 -0.194 -0.301 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -1.775 -0.301 -1.825 1.00 0.00 H new ATOM 101 N TRP A 6 -0.729 -3.645 1.436 1.00 0.00 N ATOM 102 CA TRP A 6 -0.147 -4.036 2.714 1.00 0.00 C ATOM 103 C TRP A 6 1.362 -4.162 2.570 1.00 0.00 C ATOM 104 O TRP A 6 2.123 -3.800 3.468 1.00 0.00 O ATOM 105 CB TRP A 6 -0.753 -5.359 3.181 1.00 0.00 C ATOM 106 CG TRP A 6 -0.632 -6.455 2.166 1.00 0.00 C ATOM 107 CD1 TRP A 6 -1.339 -6.574 1.003 1.00 0.00 C ATOM 108 CD2 TRP A 6 0.238 -7.591 2.227 1.00 0.00 C ATOM 109 NE1 TRP A 6 -0.957 -7.712 0.334 1.00 0.00 N ATOM 110 CE2 TRP A 6 0.009 -8.354 1.066 1.00 0.00 C ATOM 111 CE3 TRP A 6 1.191 -8.035 3.148 1.00 0.00 C ATOM 112 CZ2 TRP A 6 0.697 -9.536 0.804 1.00 0.00 C ATOM 113 CZ3 TRP A 6 1.872 -9.209 2.887 1.00 0.00 C ATOM 114 CH2 TRP A 6 1.623 -9.948 1.723 1.00 0.00 C ATOM 0 H TRP A 6 -0.075 -3.675 0.654 1.00 0.00 H new ATOM 0 HA TRP A 6 -0.367 -3.273 3.461 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -0.262 -5.671 4.103 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -1.806 -5.206 3.417 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -2.088 -5.876 0.660 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -1.331 -8.028 -0.561 1.00 0.00 H new ATOM 0 HE3 TRP A 6 1.392 -7.471 4.047 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 0.506 -10.107 -0.093 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 2.609 -9.563 3.593 1.00 0.00 H new ATOM 0 HH2 TRP A 6 2.173 -10.861 1.548 1.00 0.00 H new ATOM 125 N TRP A 7 1.777 -4.671 1.418 1.00 0.00 N ATOM 126 CA TRP A 7 3.186 -4.851 1.104 1.00 0.00 C ATOM 127 C TRP A 7 3.853 -3.517 0.786 1.00 0.00 C ATOM 128 O TRP A 7 5.033 -3.481 0.435 1.00 0.00 O ATOM 129 CB TRP A 7 3.320 -5.792 -0.102 1.00 0.00 C ATOM 130 CG TRP A 7 2.466 -5.382 -1.273 1.00 0.00 C ATOM 131 CD1 TRP A 7 1.394 -6.062 -1.780 1.00 0.00 C ATOM 132 CD2 TRP A 7 2.611 -4.207 -2.087 1.00 0.00 C ATOM 133 NE1 TRP A 7 0.857 -5.375 -2.843 1.00 0.00 N ATOM 134 CE2 TRP A 7 1.588 -4.235 -3.052 1.00 0.00 C ATOM 135 CE3 TRP A 7 3.502 -3.133 -2.090 1.00 0.00 C ATOM 136 CZ2 TRP A 7 1.437 -3.226 -4.004 1.00 0.00 C ATOM 137 CZ3 TRP A 7 3.351 -2.138 -3.029 1.00 0.00 C ATOM 138 CH2 TRP A 7 2.328 -2.188 -3.973 1.00 0.00 C ATOM 0 H TRP A 7 1.145 -4.971 0.675 1.00 0.00 H new ATOM 0 HA TRP A 7 3.682 -5.282 1.974 1.00 0.00 H new ATOM 0 HB2 TRP A 7 4.364 -5.824 -0.415 1.00 0.00 H new ATOM 0 HB3 TRP A 7 3.047 -6.803 0.202 1.00 0.00 H new ATOM 0 HD1 TRP A 7 1.023 -7.003 -1.401 1.00 0.00 H new ATOM 0 HE1 TRP A 7 0.046 -5.667 -3.388 1.00 0.00 H new ATOM 0 HE3 TRP A 7 4.300 -3.083 -1.364 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 0.646 -3.263 -4.738 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 4.037 -1.304 -3.034 1.00 0.00 H new ATOM 0 HH2 TRP A 7 2.236 -1.391 -4.696 1.00 0.00 H new ATOM 149 N TRP A 8 3.084 -2.426 0.866 1.00 0.00 N ATOM 150 CA TRP A 8 3.596 -1.101 0.540 1.00 0.00 C ATOM 151 C TRP A 8 4.767 -0.691 1.422 1.00 0.00 C ATOM 152 O TRP A 8 5.617 -1.511 1.766 1.00 0.00 O ATOM 153 CB TRP A 8 2.465 -0.063 0.589 1.00 0.00 C ATOM 154 CG TRP A 8 1.545 -0.203 1.764 1.00 0.00 C ATOM 155 CD1 TRP A 8 0.375 -0.893 1.782 1.00 0.00 C ATOM 156 CD2 TRP A 8 1.683 0.390 3.064 1.00 0.00 C ATOM 157 NE1 TRP A 8 -0.213 -0.800 3.019 1.00 0.00 N ATOM 158 CE2 TRP A 8 0.567 -0.014 3.823 1.00 0.00 C ATOM 159 CE3 TRP A 8 2.639 1.210 3.666 1.00 0.00 C ATOM 160 CZ2 TRP A 8 0.385 0.375 5.146 1.00 0.00 C ATOM 161 CZ3 TRP A 8 2.456 1.598 4.979 1.00 0.00 C ATOM 162 CH2 TRP A 8 1.337 1.179 5.706 1.00 0.00 C ATOM 0 H TRP A 8 2.106 -2.440 1.154 1.00 0.00 H new ATOM 0 HA TRP A 8 3.984 -1.145 -0.478 1.00 0.00 H new ATOM 0 HB2 TRP A 8 2.904 0.934 0.604 1.00 0.00 H new ATOM 0 HB3 TRP A 8 1.879 -0.139 -0.327 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -0.034 -1.437 0.943 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -1.089 -1.244 3.294 1.00 0.00 H new ATOM 0 HE3 TRP A 8 3.508 1.536 3.114 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -0.478 0.053 5.710 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 3.189 2.235 5.452 1.00 0.00 H new ATOM 0 HH2 TRP A 8 1.223 1.498 6.732 1.00 0.00 H new ATOM 173 N ALA A 9 4.827 0.593 1.747 1.00 0.00 N ATOM 174 CA ALA A 9 5.915 1.129 2.544 1.00 0.00 C ATOM 175 C ALA A 9 7.202 1.097 1.728 1.00 0.00 C ATOM 176 O ALA A 9 8.289 0.849 2.249 1.00 0.00 O ATOM 177 CB ALA A 9 6.075 0.357 3.848 1.00 0.00 C ATOM 0 H ALA A 9 4.130 1.283 1.468 1.00 0.00 H new ATOM 0 HA ALA A 9 5.685 2.161 2.807 1.00 0.00 H new ATOM 0 HB1 ALA A 9 6.898 0.782 4.424 1.00 0.00 H new ATOM 0 HB2 ALA A 9 5.154 0.425 4.427 1.00 0.00 H new ATOM 0 HB3 ALA A 9 6.288 -0.689 3.628 1.00 0.00 H new ATOM 183 N PHE A 10 7.047 1.354 0.432 1.00 0.00 N ATOM 184 CA PHE A 10 8.159 1.370 -0.510 1.00 0.00 C ATOM 185 C PHE A 10 7.876 2.387 -1.606 1.00 0.00 C ATOM 186 O PHE A 10 8.616 3.354 -1.786 1.00 0.00 O ATOM 187 CB PHE A 10 8.349 -0.019 -1.131 1.00 0.00 C ATOM 188 CG PHE A 10 9.537 -0.112 -2.050 1.00 0.00 C ATOM 189 CD1 PHE A 10 10.779 0.357 -1.650 1.00 0.00 C ATOM 190 CD2 PHE A 10 9.410 -0.666 -3.314 1.00 0.00 C ATOM 191 CE1 PHE A 10 11.871 0.275 -2.493 1.00 0.00 C ATOM 192 CE2 PHE A 10 10.499 -0.752 -4.161 1.00 0.00 C ATOM 193 CZ PHE A 10 11.731 -0.281 -3.750 1.00 0.00 C ATOM 0 H PHE A 10 6.143 1.558 0.006 1.00 0.00 H new ATOM 0 HA PHE A 10 9.071 1.645 0.020 1.00 0.00 H new ATOM 0 HB2 PHE A 10 8.460 -0.752 -0.332 1.00 0.00 H new ATOM 0 HB3 PHE A 10 7.449 -0.286 -1.686 1.00 0.00 H new ATOM 0 HD1 PHE A 10 10.894 0.792 -0.668 1.00 0.00 H new ATOM 0 HD2 PHE A 10 8.449 -1.035 -3.641 1.00 0.00 H new ATOM 0 HE1 PHE A 10 12.833 0.645 -2.170 1.00 0.00 H new ATOM 0 HE2 PHE A 10 10.387 -1.187 -5.143 1.00 0.00 H new ATOM 0 HZ PHE A 10 12.583 -0.347 -4.410 1.00 0.00 H new ATOM 203 N LEU A 11 6.771 2.172 -2.311 1.00 0.00 N ATOM 204 CA LEU A 11 6.339 3.072 -3.368 1.00 0.00 C ATOM 205 C LEU A 11 5.195 3.932 -2.853 1.00 0.00 C ATOM 206 O LEU A 11 5.056 5.101 -3.214 1.00 0.00 O ATOM 207 CB LEU A 11 5.916 2.281 -4.614 1.00 0.00 C ATOM 208 CG LEU A 11 4.838 1.209 -4.398 1.00 0.00 C ATOM 209 CD1 LEU A 11 3.450 1.832 -4.361 1.00 0.00 C ATOM 210 CD2 LEU A 11 4.919 0.150 -5.486 1.00 0.00 C ATOM 0 H LEU A 11 6.154 1.373 -2.165 1.00 0.00 H new ATOM 0 HA LEU A 11 7.168 3.718 -3.656 1.00 0.00 H new ATOM 0 HB2 LEU A 11 5.554 2.986 -5.362 1.00 0.00 H new ATOM 0 HB3 LEU A 11 6.800 1.800 -5.032 1.00 0.00 H new ATOM 0 HG LEU A 11 5.020 0.733 -3.434 1.00 0.00 H new ATOM 0 HD11 LEU A 11 2.705 1.052 -4.207 1.00 0.00 H new ATOM 0 HD12 LEU A 11 3.396 2.552 -3.544 1.00 0.00 H new ATOM 0 HD13 LEU A 11 3.254 2.340 -5.305 1.00 0.00 H new ATOM 0 HD21 LEU A 11 4.149 -0.603 -5.319 1.00 0.00 H new ATOM 0 HD22 LEU A 11 4.766 0.616 -6.459 1.00 0.00 H new ATOM 0 HD23 LEU A 11 5.900 -0.323 -5.461 1.00 0.00 H new ATOM 222 N ARG A 12 4.386 3.327 -1.991 1.00 0.00 N ATOM 223 CA ARG A 12 3.245 3.996 -1.386 1.00 0.00 C ATOM 224 C ARG A 12 3.695 4.951 -0.281 1.00 0.00 C ATOM 225 O ARG A 12 3.418 6.150 -0.332 1.00 0.00 O ATOM 226 CB ARG A 12 2.281 2.940 -0.838 1.00 0.00 C ATOM 227 CG ARG A 12 1.266 3.468 0.151 1.00 0.00 C ATOM 228 CD ARG A 12 0.078 2.533 0.277 1.00 0.00 C ATOM 229 NE ARG A 12 -0.515 2.226 -1.024 1.00 0.00 N ATOM 230 CZ ARG A 12 -1.060 3.138 -1.826 1.00 0.00 C ATOM 231 NH1 ARG A 12 -1.112 4.411 -1.457 1.00 0.00 N ATOM 232 NH2 ARG A 12 -1.557 2.775 -3.001 1.00 0.00 N ATOM 0 H ARG A 12 4.504 2.359 -1.693 1.00 0.00 H new ATOM 0 HA ARG A 12 2.734 4.592 -2.142 1.00 0.00 H new ATOM 0 HB2 ARG A 12 1.751 2.482 -1.673 1.00 0.00 H new ATOM 0 HB3 ARG A 12 2.861 2.152 -0.358 1.00 0.00 H new ATOM 0 HG2 ARG A 12 1.737 3.594 1.126 1.00 0.00 H new ATOM 0 HG3 ARG A 12 0.924 4.453 -0.167 1.00 0.00 H new ATOM 0 HD2 ARG A 12 0.394 1.608 0.759 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -0.675 2.987 0.921 1.00 0.00 H new ATOM 0 HE ARG A 12 -0.511 1.255 -1.336 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -0.733 4.696 -0.554 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -1.531 5.105 -2.076 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -1.522 1.797 -3.290 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -1.975 3.474 -3.616 1.00 0.00 H new ATOM 246 N ARG A 13 4.401 4.412 0.708 1.00 0.00 N ATOM 247 CA ARG A 13 4.904 5.214 1.819 1.00 0.00 C ATOM 248 C ARG A 13 6.334 5.673 1.556 1.00 0.00 C ATOM 249 O ARG A 13 6.503 6.733 0.918 1.00 0.00 O ATOM 250 CB ARG A 13 4.837 4.418 3.124 1.00 0.00 C ATOM 251 CG ARG A 13 3.681 4.812 4.032 1.00 0.00 C ATOM 252 CD ARG A 13 2.341 4.752 3.314 1.00 0.00 C ATOM 253 NE ARG A 13 1.235 5.107 4.201 1.00 0.00 N ATOM 254 CZ ARG A 13 -0.024 5.244 3.795 1.00 0.00 C ATOM 255 NH1 ARG A 13 -0.333 5.086 2.516 1.00 0.00 N ATOM 256 NH2 ARG A 13 -0.974 5.548 4.669 1.00 0.00 N ATOM 0 H ARG A 13 4.638 3.422 0.763 1.00 0.00 H new ATOM 0 HA ARG A 13 4.272 6.098 1.912 1.00 0.00 H new ATOM 0 HB2 ARG A 13 4.754 3.357 2.887 1.00 0.00 H new ATOM 0 HB3 ARG A 13 5.773 4.551 3.667 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.658 4.149 4.897 1.00 0.00 H new ATOM 0 HG3 ARG A 13 3.845 5.822 4.409 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.355 5.430 2.461 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.184 3.748 2.921 1.00 0.00 H new ATOM 0 HE ARG A 13 1.441 5.258 5.189 1.00 0.00 H new ATOM 0 HH11 ARG A 13 0.396 4.859 1.840 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -1.300 5.192 2.208 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -0.739 5.677 5.653 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -1.939 5.653 4.357 1.00 0.00 H new HETATM 270 N NH2 A 14 7.089 4.991 0.702 1.00 0.00 N TER 273 NH2 A 14