USER MOD reduce.3.24.130724 H: found=0, std=0, add=128, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 130 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+ 129:sc= 0.0536 (180deg=-0.755) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -9.231 2.407 0.786 1.00 0.00 N ATOM 2 CA ILE A 1 -9.520 3.546 1.705 1.00 0.00 C ATOM 3 C ILE A 1 -8.453 3.629 2.799 1.00 0.00 C ATOM 4 O ILE A 1 -7.589 2.780 2.901 1.00 0.00 O ATOM 5 CB ILE A 1 -10.887 3.224 2.312 1.00 0.00 C ATOM 6 CG1 ILE A 1 -11.403 4.445 3.079 1.00 0.00 C ATOM 7 CG2 ILE A 1 -10.754 2.041 3.271 1.00 0.00 C ATOM 8 CD1 ILE A 1 -12.925 4.361 3.205 1.00 0.00 C ATOM 0 H1 ILE A 1 -10.083 1.819 0.683 1.00 0.00 H new ATOM 0 H2 ILE A 1 -8.950 2.775 -0.145 1.00 0.00 H new ATOM 0 H3 ILE A 1 -8.458 1.832 1.178 1.00 0.00 H new ATOM 0 HA ILE A 1 -9.517 4.506 1.188 1.00 0.00 H new ATOM 0 HB ILE A 1 -11.587 2.970 1.516 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -10.947 4.486 4.068 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -11.120 5.361 2.560 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -11.728 1.812 3.703 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -10.385 1.172 2.727 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -10.054 2.295 4.067 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -13.293 5.230 3.751 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -13.372 4.341 2.211 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -13.196 3.453 3.743 1.00 0.00 H new ATOM 22 N LEU A 2 -8.505 4.644 3.617 1.00 0.00 N ATOM 23 CA LEU A 2 -7.492 4.780 4.704 1.00 0.00 C ATOM 24 C LEU A 2 -7.783 3.782 5.828 1.00 0.00 C ATOM 25 O LEU A 2 -8.294 4.140 6.870 1.00 0.00 O ATOM 26 CB LEU A 2 -7.644 6.213 5.210 1.00 0.00 C ATOM 27 CG LEU A 2 -6.610 7.110 4.527 1.00 0.00 C ATOM 28 CD1 LEU A 2 -6.847 7.104 3.017 1.00 0.00 C ATOM 29 CD2 LEU A 2 -6.749 8.539 5.058 1.00 0.00 C ATOM 0 H LEU A 2 -9.205 5.385 3.581 1.00 0.00 H new ATOM 0 HA LEU A 2 -6.481 4.576 4.352 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -8.650 6.578 5.003 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -7.510 6.244 6.291 1.00 0.00 H new ATOM 0 HG LEU A 2 -5.608 6.737 4.739 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -6.110 7.743 2.531 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -6.752 6.087 2.638 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -7.849 7.478 2.804 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -6.013 9.181 4.573 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -7.751 8.911 4.845 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -6.582 8.545 6.135 1.00 0.00 H new ATOM 41 N ALA A 3 -7.463 2.533 5.625 1.00 0.00 N ATOM 42 CA ALA A 3 -7.723 1.517 6.685 1.00 0.00 C ATOM 43 C ALA A 3 -7.446 0.106 6.150 1.00 0.00 C ATOM 44 O ALA A 3 -7.965 -0.288 5.124 1.00 0.00 O ATOM 45 CB ALA A 3 -9.204 1.678 7.027 1.00 0.00 C ATOM 0 H ALA A 3 -7.034 2.172 4.773 1.00 0.00 H new ATOM 0 HA ALA A 3 -7.083 1.656 7.556 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -9.478 0.963 7.803 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -9.387 2.691 7.386 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -9.805 1.495 6.136 1.00 0.00 H new ATOM 51 N TRP A 4 -6.624 -0.654 6.832 1.00 0.00 N ATOM 52 CA TRP A 4 -6.300 -2.040 6.366 1.00 0.00 C ATOM 53 C TRP A 4 -5.357 -1.986 5.165 1.00 0.00 C ATOM 54 O TRP A 4 -4.317 -2.614 5.149 1.00 0.00 O ATOM 55 CB TRP A 4 -7.636 -2.674 5.981 1.00 0.00 C ATOM 56 CG TRP A 4 -7.742 -4.022 6.618 1.00 0.00 C ATOM 57 CD1 TRP A 4 -8.701 -4.393 7.495 1.00 0.00 C ATOM 58 CD2 TRP A 4 -6.871 -5.177 6.450 1.00 0.00 C ATOM 59 NE1 TRP A 4 -8.480 -5.705 7.872 1.00 0.00 N ATOM 60 CE2 TRP A 4 -7.362 -6.233 7.254 1.00 0.00 C ATOM 61 CE3 TRP A 4 -5.716 -5.412 5.682 1.00 0.00 C ATOM 62 CZ2 TRP A 4 -6.730 -7.475 7.297 1.00 0.00 C ATOM 63 CZ3 TRP A 4 -5.075 -6.661 5.724 1.00 0.00 C ATOM 64 CH2 TRP A 4 -5.582 -7.691 6.530 1.00 0.00 C ATOM 0 H TRP A 4 -6.161 -0.373 7.696 1.00 0.00 H new ATOM 0 HA TRP A 4 -5.796 -2.621 7.139 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -8.460 -2.039 6.306 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -7.711 -2.764 4.897 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -9.509 -3.767 7.845 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -9.070 -6.220 8.526 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -5.319 -4.627 5.056 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -7.125 -8.265 7.919 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -4.187 -6.829 5.133 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -5.086 -8.650 6.558 1.00 0.00 H new ATOM 75 N LYS A 5 -5.706 -1.229 4.166 1.00 0.00 N ATOM 76 CA LYS A 5 -4.823 -1.120 2.971 1.00 0.00 C ATOM 77 C LYS A 5 -3.629 -0.216 3.294 1.00 0.00 C ATOM 78 O LYS A 5 -2.770 0.017 2.467 1.00 0.00 O ATOM 79 CB LYS A 5 -5.697 -0.493 1.883 1.00 0.00 C ATOM 80 CG LYS A 5 -6.697 -1.531 1.368 1.00 0.00 C ATOM 81 CD LYS A 5 -6.032 -2.386 0.288 1.00 0.00 C ATOM 82 CE LYS A 5 -6.698 -3.763 0.245 1.00 0.00 C ATOM 83 NZ LYS A 5 -6.838 -4.078 -1.204 1.00 0.00 N ATOM 0 H LYS A 5 -6.565 -0.680 4.123 1.00 0.00 H new ATOM 0 HA LYS A 5 -4.423 -2.084 2.657 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -6.228 0.372 2.282 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -5.074 -0.135 1.063 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -7.037 -2.162 2.189 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -7.578 -1.033 0.962 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -6.119 -1.898 -0.683 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -4.967 -2.492 0.497 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -6.091 -4.511 0.755 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -7.668 -3.748 0.741 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -7.288 -5.009 -1.315 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -7.426 -3.353 -1.662 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -5.898 -4.092 -1.649 1.00 0.00 H new ATOM 97 N TRP A 6 -3.568 0.284 4.499 1.00 0.00 N ATOM 98 CA TRP A 6 -2.423 1.165 4.885 1.00 0.00 C ATOM 99 C TRP A 6 -1.283 0.313 5.451 1.00 0.00 C ATOM 100 O TRP A 6 -0.143 0.438 5.050 1.00 0.00 O ATOM 101 CB TRP A 6 -2.961 2.120 5.963 1.00 0.00 C ATOM 102 CG TRP A 6 -2.758 3.534 5.517 1.00 0.00 C ATOM 103 CD1 TRP A 6 -3.742 4.450 5.349 1.00 0.00 C ATOM 104 CD2 TRP A 6 -1.511 4.206 5.180 1.00 0.00 C ATOM 105 NE1 TRP A 6 -3.175 5.641 4.930 1.00 0.00 N ATOM 106 CE2 TRP A 6 -1.803 5.541 4.812 1.00 0.00 C ATOM 107 CE3 TRP A 6 -0.167 3.791 5.159 1.00 0.00 C ATOM 108 CZ2 TRP A 6 -0.796 6.431 4.435 1.00 0.00 C ATOM 109 CZ3 TRP A 6 0.848 4.685 4.781 1.00 0.00 C ATOM 110 CH2 TRP A 6 0.533 6.002 4.420 1.00 0.00 C ATOM 0 H TRP A 6 -4.258 0.122 5.232 1.00 0.00 H new ATOM 0 HA TRP A 6 -2.032 1.717 4.030 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -4.020 1.930 6.138 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -2.446 1.947 6.908 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -4.795 4.279 5.515 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -3.706 6.489 4.732 1.00 0.00 H new ATOM 0 HE3 TRP A 6 0.086 2.778 5.435 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -1.043 7.445 4.157 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 1.877 4.356 4.768 1.00 0.00 H new ATOM 0 HH2 TRP A 6 1.318 6.685 4.130 1.00 0.00 H new ATOM 121 N ALA A 7 -1.585 -0.558 6.377 1.00 0.00 N ATOM 122 CA ALA A 7 -0.522 -1.421 6.964 1.00 0.00 C ATOM 123 C ALA A 7 0.278 -2.099 5.849 1.00 0.00 C ATOM 124 O ALA A 7 1.433 -2.437 6.016 1.00 0.00 O ATOM 125 CB ALA A 7 -1.278 -2.461 7.794 1.00 0.00 C ATOM 0 H ALA A 7 -2.522 -0.708 6.751 1.00 0.00 H new ATOM 0 HA ALA A 7 0.190 -0.857 7.567 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -0.566 -3.140 8.263 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -1.861 -1.957 8.565 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -1.946 -3.028 7.146 1.00 0.00 H new ATOM 131 N TRP A 8 -0.329 -2.299 4.712 1.00 0.00 N ATOM 132 CA TRP A 8 0.391 -2.953 3.582 1.00 0.00 C ATOM 133 C TRP A 8 1.611 -2.129 3.186 1.00 0.00 C ATOM 134 O TRP A 8 2.722 -2.386 3.607 1.00 0.00 O ATOM 135 CB TRP A 8 -0.614 -2.979 2.427 1.00 0.00 C ATOM 136 CG TRP A 8 0.105 -3.150 1.115 1.00 0.00 C ATOM 137 CD1 TRP A 8 0.118 -2.250 0.104 1.00 0.00 C ATOM 138 CD2 TRP A 8 0.918 -4.269 0.665 1.00 0.00 C ATOM 139 NE1 TRP A 8 0.865 -2.759 -0.943 1.00 0.00 N ATOM 140 CE2 TRP A 8 1.379 -4.002 -0.644 1.00 0.00 C ATOM 141 CE3 TRP A 8 1.287 -5.479 1.261 1.00 0.00 C ATOM 142 CZ2 TRP A 8 2.178 -4.911 -1.339 1.00 0.00 C ATOM 143 CZ3 TRP A 8 2.092 -6.400 0.570 1.00 0.00 C ATOM 144 CH2 TRP A 8 2.535 -6.116 -0.730 1.00 0.00 C ATOM 0 H TRP A 8 -1.295 -2.037 4.516 1.00 0.00 H new ATOM 0 HA TRP A 8 0.742 -3.950 3.847 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -1.323 -3.795 2.570 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -1.190 -2.054 2.416 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -0.375 -1.289 0.113 1.00 0.00 H new ATOM 0 HE1 TRP A 8 1.017 -2.274 -1.827 1.00 0.00 H new ATOM 0 HE3 TRP A 8 0.950 -5.708 2.261 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 2.517 -4.685 -2.339 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 2.371 -7.331 1.042 1.00 0.00 H new ATOM 0 HH2 TRP A 8 3.151 -6.828 -1.259 1.00 0.00 H new ATOM 155 N TRP A 9 1.405 -1.150 2.356 1.00 0.00 N ATOM 156 CA TRP A 9 2.538 -0.315 1.896 1.00 0.00 C ATOM 157 C TRP A 9 3.480 0.015 3.062 1.00 0.00 C ATOM 158 O TRP A 9 4.655 0.253 2.869 1.00 0.00 O ATOM 159 CB TRP A 9 1.893 0.944 1.319 1.00 0.00 C ATOM 160 CG TRP A 9 2.930 1.741 0.600 1.00 0.00 C ATOM 161 CD1 TRP A 9 3.184 1.689 -0.728 1.00 0.00 C ATOM 162 CD2 TRP A 9 3.856 2.705 1.156 1.00 0.00 C ATOM 163 NE1 TRP A 9 4.213 2.570 -1.018 1.00 0.00 N ATOM 164 CE2 TRP A 9 4.661 3.220 0.115 1.00 0.00 C ATOM 165 CE3 TRP A 9 4.068 3.174 2.455 1.00 0.00 C ATOM 166 CZ2 TRP A 9 5.648 4.175 0.363 1.00 0.00 C ATOM 167 CZ3 TRP A 9 5.058 4.133 2.716 1.00 0.00 C ATOM 168 CH2 TRP A 9 5.849 4.634 1.670 1.00 0.00 C ATOM 0 H TRP A 9 0.494 -0.892 1.975 1.00 0.00 H new ATOM 0 HA TRP A 9 3.153 -0.824 1.154 1.00 0.00 H new ATOM 0 HB2 TRP A 9 1.087 0.674 0.637 1.00 0.00 H new ATOM 0 HB3 TRP A 9 1.449 1.538 2.118 1.00 0.00 H new ATOM 0 HD1 TRP A 9 2.670 1.064 -1.443 1.00 0.00 H new ATOM 0 HE1 TRP A 9 4.593 2.720 -1.953 1.00 0.00 H new ATOM 0 HE3 TRP A 9 3.464 2.795 3.266 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 6.252 4.557 -0.447 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 5.212 4.487 3.725 1.00 0.00 H new ATOM 0 HH2 TRP A 9 6.611 5.372 1.873 1.00 0.00 H new ATOM 179 N ALA A 10 2.982 0.020 4.270 1.00 0.00 N ATOM 180 CA ALA A 10 3.865 0.320 5.436 1.00 0.00 C ATOM 181 C ALA A 10 4.884 -0.806 5.617 1.00 0.00 C ATOM 182 O ALA A 10 6.001 -0.585 6.041 1.00 0.00 O ATOM 183 CB ALA A 10 2.926 0.400 6.638 1.00 0.00 C ATOM 0 H ALA A 10 2.006 -0.170 4.500 1.00 0.00 H new ATOM 0 HA ALA A 10 4.429 1.244 5.306 1.00 0.00 H new ATOM 0 HB1 ALA A 10 3.503 0.618 7.537 1.00 0.00 H new ATOM 0 HB2 ALA A 10 2.194 1.191 6.476 1.00 0.00 H new ATOM 0 HB3 ALA A 10 2.410 -0.552 6.761 1.00 0.00 H new ATOM 189 N TRP A 11 4.511 -2.011 5.285 1.00 0.00 N ATOM 190 CA TRP A 11 5.461 -3.151 5.424 1.00 0.00 C ATOM 191 C TRP A 11 6.572 -3.026 4.374 1.00 0.00 C ATOM 192 O TRP A 11 7.740 -3.209 4.652 1.00 0.00 O ATOM 193 CB TRP A 11 4.604 -4.411 5.174 1.00 0.00 C ATOM 194 CG TRP A 11 4.850 -4.951 3.792 1.00 0.00 C ATOM 195 CD1 TRP A 11 4.033 -4.782 2.728 1.00 0.00 C ATOM 196 CD2 TRP A 11 5.989 -5.721 3.308 1.00 0.00 C ATOM 197 NE1 TRP A 11 4.594 -5.405 1.628 1.00 0.00 N ATOM 198 CE2 TRP A 11 5.798 -6.001 1.937 1.00 0.00 C ATOM 199 CE3 TRP A 11 7.154 -6.202 3.925 1.00 0.00 C ATOM 200 CZ2 TRP A 11 6.732 -6.733 1.201 1.00 0.00 C ATOM 201 CZ3 TRP A 11 8.097 -6.939 3.191 1.00 0.00 C ATOM 202 CH2 TRP A 11 7.886 -7.205 1.831 1.00 0.00 C ATOM 0 H TRP A 11 3.589 -2.256 4.923 1.00 0.00 H new ATOM 0 HA TRP A 11 5.947 -3.183 6.399 1.00 0.00 H new ATOM 0 HB2 TRP A 11 4.842 -5.173 5.916 1.00 0.00 H new ATOM 0 HB3 TRP A 11 3.548 -4.169 5.293 1.00 0.00 H new ATOM 0 HD1 TRP A 11 3.095 -4.247 2.736 1.00 0.00 H new ATOM 0 HE1 TRP A 11 4.169 -5.421 0.701 1.00 0.00 H new ATOM 0 HE3 TRP A 11 7.327 -6.004 4.973 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 6.564 -6.933 0.153 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 8.990 -7.303 3.677 1.00 0.00 H new ATOM 0 HH2 TRP A 11 8.614 -7.774 1.271 1.00 0.00 H new ATOM 213 N ARG A 12 6.191 -2.735 3.162 1.00 0.00 N ATOM 214 CA ARG A 12 7.192 -2.617 2.066 1.00 0.00 C ATOM 215 C ARG A 12 8.378 -1.763 2.522 1.00 0.00 C ATOM 216 O ARG A 12 9.507 -1.994 2.134 1.00 0.00 O ATOM 217 CB ARG A 12 6.449 -1.938 0.912 1.00 0.00 C ATOM 218 CG ARG A 12 5.324 -2.856 0.400 1.00 0.00 C ATOM 219 CD ARG A 12 4.865 -2.391 -0.987 1.00 0.00 C ATOM 220 NE ARG A 12 4.812 -0.904 -0.903 1.00 0.00 N ATOM 221 CZ ARG A 12 5.727 -0.185 -1.493 1.00 0.00 C ATOM 222 NH1 ARG A 12 5.793 -0.153 -2.796 1.00 0.00 N ATOM 223 NH2 ARG A 12 6.577 0.502 -0.780 1.00 0.00 N ATOM 0 H ARG A 12 5.224 -2.573 2.882 1.00 0.00 H new ATOM 0 HA ARG A 12 7.594 -3.586 1.771 1.00 0.00 H new ATOM 0 HB2 ARG A 12 6.031 -0.988 1.246 1.00 0.00 H new ATOM 0 HB3 ARG A 12 7.144 -1.714 0.103 1.00 0.00 H new ATOM 0 HG2 ARG A 12 5.677 -3.886 0.350 1.00 0.00 H new ATOM 0 HG3 ARG A 12 4.485 -2.840 1.095 1.00 0.00 H new ATOM 0 HD2 ARG A 12 5.559 -2.717 -1.761 1.00 0.00 H new ATOM 0 HD3 ARG A 12 3.889 -2.806 -1.239 1.00 0.00 H new ATOM 0 HE ARG A 12 4.061 -0.449 -0.385 1.00 0.00 H new ATOM 0 HH11 ARG A 12 5.129 -0.690 -3.354 1.00 0.00 H new ATOM 0 HH12 ARG A 12 6.509 0.409 -3.257 1.00 0.00 H new ATOM 0 HH21 ARG A 12 6.526 0.477 0.238 1.00 0.00 H new ATOM 0 HH22 ARG A 12 7.292 1.064 -1.241 1.00 0.00 H new ATOM 237 N ARG A 13 8.133 -0.778 3.342 1.00 0.00 N ATOM 238 CA ARG A 13 9.248 0.089 3.821 1.00 0.00 C ATOM 239 C ARG A 13 10.220 -0.727 4.679 1.00 0.00 C ATOM 240 O ARG A 13 11.166 -1.299 4.176 1.00 0.00 O ATOM 241 CB ARG A 13 8.574 1.174 4.661 1.00 0.00 C ATOM 242 CG ARG A 13 9.641 1.996 5.387 1.00 0.00 C ATOM 243 CD ARG A 13 9.057 3.356 5.783 1.00 0.00 C ATOM 244 NE ARG A 13 8.369 3.117 7.085 1.00 0.00 N ATOM 245 CZ ARG A 13 9.015 3.292 8.205 1.00 0.00 C ATOM 246 NH1 ARG A 13 9.366 4.493 8.576 1.00 0.00 N ATOM 247 NH2 ARG A 13 9.310 2.265 8.956 1.00 0.00 N ATOM 0 H ARG A 13 7.210 -0.536 3.701 1.00 0.00 H new ATOM 0 HA ARG A 13 9.826 0.511 2.999 1.00 0.00 H new ATOM 0 HB2 ARG A 13 7.973 1.822 4.023 1.00 0.00 H new ATOM 0 HB3 ARG A 13 7.896 0.720 5.384 1.00 0.00 H new ATOM 0 HG2 ARG A 13 9.984 1.464 6.274 1.00 0.00 H new ATOM 0 HG3 ARG A 13 10.509 2.135 4.743 1.00 0.00 H new ATOM 0 HD2 ARG A 13 9.840 4.108 5.883 1.00 0.00 H new ATOM 0 HD3 ARG A 13 8.359 3.720 5.029 1.00 0.00 H new ATOM 0 HE ARG A 13 7.394 2.817 7.100 1.00 0.00 H new ATOM 0 HH11 ARG A 13 9.135 5.296 7.990 1.00 0.00 H new ATOM 0 HH12 ARG A 13 9.871 4.629 9.452 1.00 0.00 H new ATOM 0 HH21 ARG A 13 9.035 1.326 8.667 1.00 0.00 H new ATOM 0 HH22 ARG A 13 9.815 2.402 9.832 1.00 0.00 H new HETATM 261 N NH2 A 14 10.024 -0.805 5.967 1.00 0.00 N TER 264 NH2 A 14