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 ILE N :NH3+ -161:sc= -0.56 (180deg=-2.09!) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -19.303 -0.093 0.927 1.00 0.00 N ATOM 2 CA ILE A 1 -18.421 1.108 0.847 1.00 0.00 C ATOM 3 C ILE A 1 -17.151 0.885 1.672 1.00 0.00 C ATOM 4 O ILE A 1 -17.094 0.020 2.522 1.00 0.00 O ATOM 5 CB ILE A 1 -19.245 2.251 1.433 1.00 0.00 C ATOM 6 CG1 ILE A 1 -20.681 2.176 0.902 1.00 0.00 C ATOM 7 CG2 ILE A 1 -18.624 3.589 1.028 1.00 0.00 C ATOM 8 CD1 ILE A 1 -20.674 2.357 -0.617 1.00 0.00 C ATOM 0 H1 ILE A 1 -19.982 -0.079 0.139 1.00 0.00 H new ATOM 0 H2 ILE A 1 -18.723 -0.954 0.869 1.00 0.00 H new ATOM 0 H3 ILE A 1 -19.820 -0.084 1.829 1.00 0.00 H new ATOM 0 HA ILE A 1 -18.106 1.319 -0.175 1.00 0.00 H new ATOM 0 HB ILE A 1 -19.255 2.167 2.520 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -21.126 1.216 1.162 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -21.293 2.948 1.368 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -19.213 4.405 1.447 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -17.604 3.646 1.407 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -18.612 3.671 -0.059 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -21.695 2.304 -0.994 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -20.245 3.328 -0.866 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -20.076 1.569 -1.075 1.00 0.00 H new ATOM 22 N LEU A 2 -16.131 1.663 1.430 1.00 0.00 N ATOM 23 CA LEU A 2 -14.865 1.494 2.202 1.00 0.00 C ATOM 24 C LEU A 2 -14.340 0.064 2.052 1.00 0.00 C ATOM 25 O LEU A 2 -14.619 -0.790 2.869 1.00 0.00 O ATOM 26 CB LEU A 2 -15.249 1.775 3.655 1.00 0.00 C ATOM 27 CG LEU A 2 -15.973 3.118 3.742 1.00 0.00 C ATOM 28 CD1 LEU A 2 -16.373 3.392 5.193 1.00 0.00 C ATOM 29 CD2 LEU A 2 -15.042 4.230 3.252 1.00 0.00 C ATOM 0 H LEU A 2 -16.119 2.407 0.733 1.00 0.00 H new ATOM 0 HA LEU A 2 -14.075 2.159 1.852 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -15.891 0.979 4.033 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -14.357 1.790 4.281 1.00 0.00 H new ATOM 0 HG LEU A 2 -16.867 3.089 3.119 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -16.889 4.350 5.253 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -17.035 2.600 5.544 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -15.480 3.421 5.817 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -15.557 5.189 3.313 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -14.148 4.257 3.875 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -14.757 4.037 2.218 1.00 0.00 H new ATOM 41 N PRO A 3 -13.595 -0.145 1.000 1.00 0.00 N ATOM 42 CA PRO A 3 -13.019 -1.486 0.728 1.00 0.00 C ATOM 43 C PRO A 3 -11.874 -1.785 1.700 1.00 0.00 C ATOM 44 O PRO A 3 -11.601 -1.025 2.608 1.00 0.00 O ATOM 45 CB PRO A 3 -12.501 -1.368 -0.702 1.00 0.00 C ATOM 46 CG PRO A 3 -12.251 0.092 -0.905 1.00 0.00 C ATOM 47 CD PRO A 3 -13.222 0.835 -0.023 1.00 0.00 C ATOM 0 HA PRO A 3 -13.739 -2.295 0.851 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -11.588 -1.947 -0.840 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -13.230 -1.747 -1.418 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -11.223 0.346 -0.646 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -12.393 0.365 -1.950 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -12.763 1.719 0.420 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -14.092 1.175 -0.585 1.00 0.00 H new ATOM 55 N TRP A 4 -11.201 -2.888 1.514 1.00 0.00 N ATOM 56 CA TRP A 4 -10.069 -3.238 2.424 1.00 0.00 C ATOM 57 C TRP A 4 -9.128 -4.211 1.721 1.00 0.00 C ATOM 58 O TRP A 4 -8.764 -5.241 2.251 1.00 0.00 O ATOM 59 CB TRP A 4 -10.678 -3.917 3.661 1.00 0.00 C ATOM 60 CG TRP A 4 -12.172 -3.787 3.675 1.00 0.00 C ATOM 61 CD1 TRP A 4 -13.020 -4.527 2.925 1.00 0.00 C ATOM 62 CD2 TRP A 4 -13.000 -2.881 4.459 1.00 0.00 C ATOM 63 NE1 TRP A 4 -14.317 -4.133 3.198 1.00 0.00 N ATOM 64 CE2 TRP A 4 -14.357 -3.122 4.139 1.00 0.00 C ATOM 65 CE3 TRP A 4 -12.707 -1.886 5.408 1.00 0.00 C ATOM 66 CZ2 TRP A 4 -15.387 -2.398 4.740 1.00 0.00 C ATOM 67 CZ3 TRP A 4 -13.742 -1.157 6.015 1.00 0.00 C ATOM 68 CH2 TRP A 4 -15.080 -1.413 5.681 1.00 0.00 C ATOM 0 H TRP A 4 -11.385 -3.563 0.772 1.00 0.00 H new ATOM 0 HA TRP A 4 -9.504 -2.349 2.703 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -10.403 -4.972 3.672 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -10.264 -3.470 4.565 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -12.731 -5.299 2.227 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -15.143 -4.539 2.759 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -11.680 -1.681 5.672 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -16.416 -2.598 4.479 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -13.507 -0.395 6.743 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -15.872 -0.849 6.151 1.00 0.00 H new ATOM 79 N LYS A 5 -8.742 -3.892 0.525 1.00 0.00 N ATOM 80 CA LYS A 5 -7.833 -4.793 -0.234 1.00 0.00 C ATOM 81 C LYS A 5 -6.722 -3.988 -0.901 1.00 0.00 C ATOM 82 O LYS A 5 -6.050 -4.452 -1.801 1.00 0.00 O ATOM 83 CB LYS A 5 -8.724 -5.436 -1.287 1.00 0.00 C ATOM 84 CG LYS A 5 -8.994 -6.893 -0.909 1.00 0.00 C ATOM 85 CD LYS A 5 -10.140 -7.438 -1.764 1.00 0.00 C ATOM 86 CE LYS A 5 -9.782 -8.836 -2.272 1.00 0.00 C ATOM 87 NZ LYS A 5 -9.062 -8.606 -3.556 1.00 0.00 N ATOM 0 H LYS A 5 -9.017 -3.041 0.034 1.00 0.00 H new ATOM 0 HA LYS A 5 -7.348 -5.529 0.407 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -9.664 -4.890 -1.366 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -8.244 -5.386 -2.264 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -8.096 -7.492 -1.061 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -9.249 -6.964 0.148 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -11.058 -7.477 -1.177 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -10.328 -6.771 -2.606 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -9.154 -9.367 -1.557 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -10.675 -9.442 -2.423 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -8.783 -9.520 -3.966 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -9.687 -8.105 -4.219 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -8.213 -8.032 -3.380 1.00 0.00 H new ATOM 101 N TRP A 6 -6.531 -2.786 -0.463 1.00 0.00 N ATOM 102 CA TRP A 6 -5.480 -1.924 -1.044 1.00 0.00 C ATOM 103 C TRP A 6 -4.104 -2.591 -0.901 1.00 0.00 C ATOM 104 O TRP A 6 -3.870 -3.330 0.037 1.00 0.00 O ATOM 105 CB TRP A 6 -5.575 -0.657 -0.217 1.00 0.00 C ATOM 106 CG TRP A 6 -4.482 0.245 -0.594 1.00 0.00 C ATOM 107 CD1 TRP A 6 -3.239 0.154 -0.138 1.00 0.00 C ATOM 108 CD2 TRP A 6 -4.522 1.356 -1.500 1.00 0.00 C ATOM 109 NE1 TRP A 6 -2.482 1.171 -0.703 1.00 0.00 N ATOM 110 CE2 TRP A 6 -3.244 1.946 -1.558 1.00 0.00 C ATOM 111 CE3 TRP A 6 -5.552 1.896 -2.261 1.00 0.00 C ATOM 112 CZ2 TRP A 6 -2.996 3.058 -2.363 1.00 0.00 C ATOM 113 CZ3 TRP A 6 -5.319 3.015 -3.077 1.00 0.00 C ATOM 114 CH2 TRP A 6 -4.040 3.597 -3.128 1.00 0.00 C ATOM 0 H TRP A 6 -7.070 -2.355 0.288 1.00 0.00 H new ATOM 0 HA TRP A 6 -5.606 -1.736 -2.110 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -6.537 -0.172 -0.382 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -5.516 -0.896 0.845 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -2.877 -0.588 0.558 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -1.492 1.327 -0.512 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -6.536 1.453 -2.225 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -2.011 3.499 -2.397 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -6.124 3.429 -3.666 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -3.862 4.458 -3.755 1.00 0.00 H new ATOM 125 N PRO A 7 -3.248 -2.334 -1.858 1.00 0.00 N ATOM 126 CA PRO A 7 -1.896 -2.943 -1.866 1.00 0.00 C ATOM 127 C PRO A 7 -0.840 -2.075 -1.159 1.00 0.00 C ATOM 128 O PRO A 7 -1.154 -1.124 -0.485 1.00 0.00 O ATOM 129 CB PRO A 7 -1.597 -3.047 -3.359 1.00 0.00 C ATOM 130 CG PRO A 7 -2.441 -1.986 -4.026 1.00 0.00 C ATOM 131 CD PRO A 7 -3.449 -1.474 -3.020 1.00 0.00 C ATOM 0 HA PRO A 7 -1.865 -3.891 -1.329 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -0.538 -2.885 -3.557 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -1.844 -4.038 -3.739 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -1.812 -1.170 -4.382 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -2.950 -2.399 -4.897 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -3.275 -0.426 -2.777 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -4.468 -1.548 -3.401 1.00 0.00 H new ATOM 139 N TRP A 8 0.418 -2.413 -1.330 1.00 0.00 N ATOM 140 CA TRP A 8 1.528 -1.648 -0.703 1.00 0.00 C ATOM 141 C TRP A 8 1.086 -0.974 0.595 1.00 0.00 C ATOM 142 O TRP A 8 0.657 0.163 0.604 1.00 0.00 O ATOM 143 CB TRP A 8 1.930 -0.626 -1.755 1.00 0.00 C ATOM 144 CG TRP A 8 1.910 -1.271 -3.103 1.00 0.00 C ATOM 145 CD1 TRP A 8 0.949 -1.093 -4.026 1.00 0.00 C ATOM 146 CD2 TRP A 8 2.861 -2.211 -3.676 1.00 0.00 C ATOM 147 NE1 TRP A 8 1.258 -1.842 -5.148 1.00 0.00 N ATOM 148 CE2 TRP A 8 2.430 -2.552 -4.978 1.00 0.00 C ATOM 149 CE3 TRP A 8 4.047 -2.785 -3.198 1.00 0.00 C ATOM 150 CZ2 TRP A 8 3.155 -3.434 -5.781 1.00 0.00 C ATOM 151 CZ3 TRP A 8 4.781 -3.675 -3.999 1.00 0.00 C ATOM 152 CH2 TRP A 8 4.336 -3.998 -5.289 1.00 0.00 C ATOM 0 H TRP A 8 0.721 -3.208 -1.893 1.00 0.00 H new ATOM 0 HA TRP A 8 2.359 -2.293 -0.419 1.00 0.00 H new ATOM 0 HB2 TRP A 8 1.246 0.222 -1.735 1.00 0.00 H new ATOM 0 HB3 TRP A 8 2.925 -0.238 -1.540 1.00 0.00 H new ATOM 0 HD1 TRP A 8 0.077 -0.467 -3.911 1.00 0.00 H new ATOM 0 HE1 TRP A 8 0.691 -1.866 -5.995 1.00 0.00 H new ATOM 0 HE3 TRP A 8 4.399 -2.541 -2.207 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 2.807 -3.679 -6.774 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 5.693 -4.113 -3.620 1.00 0.00 H new ATOM 0 HH2 TRP A 8 4.905 -4.682 -5.902 1.00 0.00 H new ATOM 163 N TRP A 9 1.189 -1.678 1.687 1.00 0.00 N ATOM 164 CA TRP A 9 0.780 -1.102 3.000 1.00 0.00 C ATOM 165 C TRP A 9 1.187 0.373 3.089 1.00 0.00 C ATOM 166 O TRP A 9 2.160 0.785 2.486 1.00 0.00 O ATOM 167 CB TRP A 9 1.509 -1.950 4.041 1.00 0.00 C ATOM 168 CG TRP A 9 1.592 -1.201 5.326 1.00 0.00 C ATOM 169 CD1 TRP A 9 2.493 -0.241 5.596 1.00 0.00 C ATOM 170 CD2 TRP A 9 0.758 -1.327 6.507 1.00 0.00 C ATOM 171 NE1 TRP A 9 2.280 0.226 6.880 1.00 0.00 N ATOM 172 CE2 TRP A 9 1.215 -0.416 7.484 1.00 0.00 C ATOM 173 CE3 TRP A 9 -0.339 -2.143 6.817 1.00 0.00 C ATOM 174 CZ2 TRP A 9 0.603 -0.316 8.734 1.00 0.00 C ATOM 175 CZ3 TRP A 9 -0.962 -2.048 8.073 1.00 0.00 C ATOM 176 CH2 TRP A 9 -0.490 -1.136 9.030 1.00 0.00 C ATOM 0 H TRP A 9 1.541 -2.634 1.728 1.00 0.00 H new ATOM 0 HA TRP A 9 -0.299 -1.124 3.150 1.00 0.00 H new ATOM 0 HB2 TRP A 9 0.982 -2.892 4.191 1.00 0.00 H new ATOM 0 HB3 TRP A 9 2.510 -2.197 3.687 1.00 0.00 H new ATOM 0 HD1 TRP A 9 3.259 0.109 4.920 1.00 0.00 H new ATOM 0 HE1 TRP A 9 2.839 0.953 7.326 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -0.707 -2.848 6.087 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 0.970 0.388 9.466 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -1.808 -2.679 8.303 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -0.971 -1.068 9.995 1.00 0.00 H new ATOM 187 N PRO A 10 0.416 1.124 3.831 1.00 0.00 N ATOM 188 CA PRO A 10 0.674 2.566 3.993 1.00 0.00 C ATOM 189 C PRO A 10 1.532 2.829 5.237 1.00 0.00 C ATOM 190 O PRO A 10 1.083 2.680 6.355 1.00 0.00 O ATOM 191 CB PRO A 10 -0.731 3.134 4.173 1.00 0.00 C ATOM 192 CG PRO A 10 -1.571 1.999 4.704 1.00 0.00 C ATOM 193 CD PRO A 10 -0.766 0.722 4.588 1.00 0.00 C ATOM 0 HA PRO A 10 1.220 3.008 3.160 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -0.727 3.974 4.867 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -1.127 3.504 3.227 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -1.845 2.183 5.743 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -2.499 1.916 4.139 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -0.498 0.327 5.568 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -1.325 -0.058 4.072 1.00 0.00 H new ATOM 201 N TRP A 11 2.762 3.222 5.050 1.00 0.00 N ATOM 202 CA TRP A 11 3.645 3.498 6.204 1.00 0.00 C ATOM 203 C TRP A 11 3.873 5.007 6.326 1.00 0.00 C ATOM 204 O TRP A 11 3.208 5.799 5.689 1.00 0.00 O ATOM 205 CB TRP A 11 4.935 2.771 5.865 1.00 0.00 C ATOM 206 CG TRP A 11 5.447 3.281 4.574 1.00 0.00 C ATOM 207 CD1 TRP A 11 6.059 4.463 4.390 1.00 0.00 C ATOM 208 CD2 TRP A 11 5.384 2.640 3.287 1.00 0.00 C ATOM 209 NE1 TRP A 11 6.394 4.586 3.050 1.00 0.00 N ATOM 210 CE2 TRP A 11 5.994 3.476 2.327 1.00 0.00 C ATOM 211 CE3 TRP A 11 4.861 1.416 2.878 1.00 0.00 C ATOM 212 CZ2 TRP A 11 6.078 3.099 0.986 1.00 0.00 C ATOM 213 CZ3 TRP A 11 4.938 1.024 1.532 1.00 0.00 C ATOM 214 CH2 TRP A 11 5.548 1.865 0.586 1.00 0.00 C ATOM 0 H TRP A 11 3.192 3.363 4.136 1.00 0.00 H new ATOM 0 HA TRP A 11 3.231 3.167 7.157 1.00 0.00 H new ATOM 0 HB2 TRP A 11 5.673 2.927 6.651 1.00 0.00 H new ATOM 0 HB3 TRP A 11 4.758 1.697 5.803 1.00 0.00 H new ATOM 0 HD1 TRP A 11 6.257 5.196 5.158 1.00 0.00 H new ATOM 0 HE1 TRP A 11 6.874 5.392 2.649 1.00 0.00 H new ATOM 0 HE3 TRP A 11 4.393 0.764 3.601 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 6.547 3.751 0.264 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 4.527 0.074 1.223 1.00 0.00 H new ATOM 0 HH2 TRP A 11 5.608 1.561 -0.448 1.00 0.00 H new ATOM 225 N ARG A 12 4.804 5.407 7.138 1.00 0.00 N ATOM 226 CA ARG A 12 5.079 6.864 7.304 1.00 0.00 C ATOM 227 C ARG A 12 5.850 7.398 6.094 1.00 0.00 C ATOM 228 O ARG A 12 6.892 8.007 6.230 1.00 0.00 O ATOM 229 CB ARG A 12 5.929 6.964 8.571 1.00 0.00 C ATOM 230 CG ARG A 12 5.886 8.397 9.104 1.00 0.00 C ATOM 231 CD ARG A 12 6.316 8.410 10.573 1.00 0.00 C ATOM 232 NE ARG A 12 7.756 8.789 10.548 1.00 0.00 N ATOM 233 CZ ARG A 12 8.675 7.863 10.547 1.00 0.00 C ATOM 234 NH1 ARG A 12 8.539 6.810 11.305 1.00 0.00 N ATOM 235 NH2 ARG A 12 9.729 7.990 9.790 1.00 0.00 N ATOM 0 H ARG A 12 5.391 4.789 7.698 1.00 0.00 H new ATOM 0 HA ARG A 12 4.164 7.452 7.380 1.00 0.00 H new ATOM 0 HB2 ARG A 12 5.557 6.273 9.327 1.00 0.00 H new ATOM 0 HB3 ARG A 12 6.958 6.676 8.355 1.00 0.00 H new ATOM 0 HG2 ARG A 12 6.546 9.035 8.516 1.00 0.00 H new ATOM 0 HG3 ARG A 12 4.879 8.803 9.005 1.00 0.00 H new ATOM 0 HD2 ARG A 12 5.729 9.125 11.150 1.00 0.00 H new ATOM 0 HD3 ARG A 12 6.173 7.433 11.035 1.00 0.00 H new ATOM 0 HE ARG A 12 8.024 9.773 10.532 1.00 0.00 H new ATOM 0 HH11 ARG A 12 7.715 6.711 11.898 1.00 0.00 H new ATOM 0 HH12 ARG A 12 9.257 6.085 11.305 1.00 0.00 H new ATOM 0 HH21 ARG A 12 9.835 8.814 9.198 1.00 0.00 H new ATOM 0 HH22 ARG A 12 10.447 7.266 9.790 1.00 0.00 H new ATOM 249 N ARG A 13 5.346 7.174 4.911 1.00 0.00 N ATOM 250 CA ARG A 13 6.050 7.669 3.694 1.00 0.00 C ATOM 251 C ARG A 13 6.198 9.192 3.749 1.00 0.00 C ATOM 252 O ARG A 13 5.495 9.860 4.480 1.00 0.00 O ATOM 253 CB ARG A 13 5.154 7.258 2.525 1.00 0.00 C ATOM 254 CG ARG A 13 5.886 7.515 1.206 1.00 0.00 C ATOM 255 CD ARG A 13 5.448 8.864 0.632 1.00 0.00 C ATOM 256 NE ARG A 13 5.754 8.781 -0.824 1.00 0.00 N ATOM 257 CZ ARG A 13 6.020 9.867 -1.497 1.00 0.00 C ATOM 258 NH1 ARG A 13 5.592 11.024 -1.067 1.00 0.00 N ATOM 259 NH2 ARG A 13 6.715 9.797 -2.599 1.00 0.00 N ATOM 0 H ARG A 13 4.477 6.670 4.735 1.00 0.00 H new ATOM 0 HA ARG A 13 7.055 7.257 3.602 1.00 0.00 H new ATOM 0 HB2 ARG A 13 4.891 6.203 2.608 1.00 0.00 H new ATOM 0 HB3 ARG A 13 4.222 7.822 2.552 1.00 0.00 H new ATOM 0 HG2 ARG A 13 6.964 7.510 1.369 1.00 0.00 H new ATOM 0 HG3 ARG A 13 5.668 6.718 0.496 1.00 0.00 H new ATOM 0 HD2 ARG A 13 4.386 9.039 0.803 1.00 0.00 H new ATOM 0 HD3 ARG A 13 5.987 9.687 1.102 1.00 0.00 H new ATOM 0 HE ARG A 13 5.756 7.876 -1.294 1.00 0.00 H new ATOM 0 HH11 ARG A 13 5.050 11.079 -0.205 1.00 0.00 H new ATOM 0 HH12 ARG A 13 5.800 11.873 -1.593 1.00 0.00 H new ATOM 0 HH21 ARG A 13 7.050 8.894 -2.934 1.00 0.00 H new ATOM 0 HH22 ARG A 13 6.923 10.645 -3.125 1.00 0.00 H new HETATM 273 N NH2 A 14 7.094 9.773 2.999 1.00 0.00 N TER 276 NH2 A 14