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+ 155:sc= -0.108 (180deg=-1.14) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -12.798 1.116 9.285 1.00 0.00 N ATOM 2 CA ILE A 1 -12.106 0.026 8.537 1.00 0.00 C ATOM 3 C ILE A 1 -11.705 0.514 7.144 1.00 0.00 C ATOM 4 O ILE A 1 -11.574 -0.261 6.217 1.00 0.00 O ATOM 5 CB ILE A 1 -13.136 -1.098 8.435 1.00 0.00 C ATOM 6 CG1 ILE A 1 -12.476 -2.340 7.831 1.00 0.00 C ATOM 7 CG2 ILE A 1 -14.294 -0.651 7.542 1.00 0.00 C ATOM 8 CD1 ILE A 1 -12.452 -3.463 8.868 1.00 0.00 C ATOM 0 H1 ILE A 1 -13.420 0.701 10.008 1.00 0.00 H new ATOM 0 H2 ILE A 1 -12.091 1.724 9.745 1.00 0.00 H new ATOM 0 H3 ILE A 1 -13.366 1.684 8.624 1.00 0.00 H new ATOM 0 HA ILE A 1 -11.193 -0.301 9.034 1.00 0.00 H new ATOM 0 HB ILE A 1 -13.515 -1.334 9.429 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -13.024 -2.661 6.945 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -11.461 -2.105 7.510 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -15.028 -1.453 7.470 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -14.764 0.234 7.971 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -13.916 -0.414 6.547 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -11.982 -4.347 8.437 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -11.885 -3.140 9.741 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -13.472 -3.704 9.167 1.00 0.00 H new ATOM 22 N LEU A 2 -11.507 1.794 6.987 1.00 0.00 N ATOM 23 CA LEU A 2 -11.114 2.333 5.653 1.00 0.00 C ATOM 24 C LEU A 2 -9.594 2.267 5.482 1.00 0.00 C ATOM 25 O LEU A 2 -8.876 3.161 5.883 1.00 0.00 O ATOM 26 CB LEU A 2 -11.592 3.784 5.656 1.00 0.00 C ATOM 27 CG LEU A 2 -12.825 3.918 4.760 1.00 0.00 C ATOM 28 CD1 LEU A 2 -13.259 5.383 4.702 1.00 0.00 C ATOM 29 CD2 LEU A 2 -12.484 3.432 3.349 1.00 0.00 C ATOM 0 H LEU A 2 -11.600 2.491 7.726 1.00 0.00 H new ATOM 0 HA LEU A 2 -11.549 1.763 4.832 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -11.832 4.097 6.672 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -10.798 4.440 5.300 1.00 0.00 H new ATOM 0 HG LEU A 2 -13.637 3.315 5.168 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -14.137 5.477 4.063 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -13.501 5.731 5.706 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -12.448 5.987 4.295 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -13.362 3.527 2.710 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -11.672 4.035 2.943 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -12.175 2.387 3.389 1.00 0.00 H new ATOM 41 N ALA A 3 -9.099 1.216 4.885 1.00 0.00 N ATOM 42 CA ALA A 3 -7.629 1.088 4.681 1.00 0.00 C ATOM 43 C ALA A 3 -7.286 -0.340 4.252 1.00 0.00 C ATOM 44 O ALA A 3 -7.848 -1.300 4.740 1.00 0.00 O ATOM 45 CB ALA A 3 -6.997 1.400 6.036 1.00 0.00 C ATOM 0 H ALA A 3 -9.653 0.437 4.529 1.00 0.00 H new ATOM 0 HA ALA A 3 -7.265 1.760 3.904 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -5.912 1.324 5.958 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -7.269 2.411 6.340 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -7.358 0.688 6.778 1.00 0.00 H new ATOM 51 N TRP A 4 -6.367 -0.482 3.343 1.00 0.00 N ATOM 52 CA TRP A 4 -5.973 -1.842 2.869 1.00 0.00 C ATOM 53 C TRP A 4 -5.044 -1.715 1.664 1.00 0.00 C ATOM 54 O TRP A 4 -3.909 -2.147 1.690 1.00 0.00 O ATOM 55 CB TRP A 4 -7.277 -2.532 2.468 1.00 0.00 C ATOM 56 CG TRP A 4 -7.368 -3.853 3.162 1.00 0.00 C ATOM 57 CD1 TRP A 4 -8.330 -4.200 4.045 1.00 0.00 C ATOM 58 CD2 TRP A 4 -6.481 -5.003 3.046 1.00 0.00 C ATOM 59 NE1 TRP A 4 -8.093 -5.493 4.479 1.00 0.00 N ATOM 60 CE2 TRP A 4 -6.965 -6.030 3.891 1.00 0.00 C ATOM 61 CE3 TRP A 4 -5.317 -5.254 2.297 1.00 0.00 C ATOM 62 CZ2 TRP A 4 -6.317 -7.262 3.990 1.00 0.00 C ATOM 63 CZ3 TRP A 4 -4.662 -6.492 2.394 1.00 0.00 C ATOM 64 CH2 TRP A 4 -5.162 -7.495 3.239 1.00 0.00 C ATOM 0 H TRP A 4 -5.866 0.289 2.902 1.00 0.00 H new ATOM 0 HA TRP A 4 -5.443 -2.408 3.635 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -8.130 -1.908 2.735 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -7.311 -2.672 1.388 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -9.150 -3.572 4.361 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -8.680 -5.988 5.151 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -4.925 -4.489 1.643 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -6.706 -8.030 4.642 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -3.768 -6.674 1.815 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -4.655 -8.446 3.309 1.00 0.00 H new ATOM 75 N LYS A 5 -5.518 -1.109 0.614 1.00 0.00 N ATOM 76 CA LYS A 5 -4.664 -0.930 -0.594 1.00 0.00 C ATOM 77 C LYS A 5 -3.545 0.073 -0.294 1.00 0.00 C ATOM 78 O LYS A 5 -2.670 0.304 -1.105 1.00 0.00 O ATOM 79 CB LYS A 5 -5.605 -0.382 -1.667 1.00 0.00 C ATOM 80 CG LYS A 5 -4.949 -0.522 -3.042 1.00 0.00 C ATOM 81 CD LYS A 5 -5.540 -1.730 -3.771 1.00 0.00 C ATOM 82 CE LYS A 5 -4.448 -2.780 -3.989 1.00 0.00 C ATOM 83 NZ LYS A 5 -4.409 -2.995 -5.462 1.00 0.00 N ATOM 0 H LYS A 5 -6.461 -0.729 0.538 1.00 0.00 H new ATOM 0 HA LYS A 5 -4.188 -1.858 -0.910 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -6.551 -0.923 -1.647 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -5.832 0.665 -1.466 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -5.110 0.383 -3.627 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -3.871 -0.642 -2.932 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -6.357 -2.155 -3.189 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -5.958 -1.421 -4.729 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -3.485 -2.432 -3.615 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -4.679 -3.705 -3.461 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -3.683 -3.703 -5.690 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -5.337 -3.333 -5.788 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -4.180 -2.099 -5.938 1.00 0.00 H new ATOM 97 N TRP A 6 -3.565 0.664 0.871 1.00 0.00 N ATOM 98 CA TRP A 6 -2.497 1.647 1.232 1.00 0.00 C ATOM 99 C TRP A 6 -1.279 0.905 1.788 1.00 0.00 C ATOM 100 O TRP A 6 -0.157 1.141 1.386 1.00 0.00 O ATOM 101 CB TRP A 6 -3.099 2.560 2.311 1.00 0.00 C ATOM 102 CG TRP A 6 -2.955 3.987 1.889 1.00 0.00 C ATOM 103 CD1 TRP A 6 -3.955 4.900 1.876 1.00 0.00 C ATOM 104 CD2 TRP A 6 -1.762 4.680 1.419 1.00 0.00 C ATOM 105 NE1 TRP A 6 -3.451 6.108 1.427 1.00 0.00 N ATOM 106 CE2 TRP A 6 -2.104 6.023 1.134 1.00 0.00 C ATOM 107 CE3 TRP A 6 -0.431 4.276 1.216 1.00 0.00 C ATOM 108 CZ2 TRP A 6 -1.158 6.934 0.664 1.00 0.00 C ATOM 109 CZ3 TRP A 6 0.525 5.192 0.743 1.00 0.00 C ATOM 110 CH2 TRP A 6 0.162 6.517 0.467 1.00 0.00 C ATOM 0 H TRP A 6 -4.273 0.510 1.589 1.00 0.00 H new ATOM 0 HA TRP A 6 -2.171 2.223 0.366 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -4.151 2.318 2.462 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -2.594 2.398 3.263 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -4.978 4.716 2.168 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -4.006 6.957 1.325 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -0.141 3.257 1.424 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -1.443 7.954 0.454 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 1.545 4.872 0.591 1.00 0.00 H new ATOM 0 HH2 TRP A 6 0.901 7.215 0.103 1.00 0.00 H new ATOM 121 N ALA A 7 -1.496 0.007 2.710 1.00 0.00 N ATOM 122 CA ALA A 7 -0.357 -0.756 3.296 1.00 0.00 C ATOM 123 C ALA A 7 0.488 -1.383 2.184 1.00 0.00 C ATOM 124 O ALA A 7 1.663 -1.638 2.353 1.00 0.00 O ATOM 125 CB ALA A 7 -1.011 -1.842 4.150 1.00 0.00 C ATOM 0 H ALA A 7 -2.415 -0.232 3.083 1.00 0.00 H new ATOM 0 HA ALA A 7 0.310 -0.122 3.880 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -0.238 -2.451 4.619 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -1.625 -1.378 4.922 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -1.637 -2.473 3.519 1.00 0.00 H new ATOM 131 N TRP A 8 -0.103 -1.634 1.048 1.00 0.00 N ATOM 132 CA TRP A 8 0.667 -2.245 -0.073 1.00 0.00 C ATOM 133 C TRP A 8 1.950 -1.462 -0.323 1.00 0.00 C ATOM 134 O TRP A 8 3.015 -1.810 0.148 1.00 0.00 O ATOM 135 CB TRP A 8 -0.250 -2.141 -1.296 1.00 0.00 C ATOM 136 CG TRP A 8 0.557 -2.251 -2.563 1.00 0.00 C ATOM 137 CD1 TRP A 8 0.690 -1.280 -3.497 1.00 0.00 C ATOM 138 CD2 TRP A 8 1.348 -3.375 -3.040 1.00 0.00 C ATOM 139 NE1 TRP A 8 1.490 -1.748 -4.523 1.00 0.00 N ATOM 140 CE2 TRP A 8 1.920 -3.035 -4.288 1.00 0.00 C ATOM 141 CE3 TRP A 8 1.613 -4.645 -2.517 1.00 0.00 C ATOM 142 CZ2 TRP A 8 2.726 -3.930 -4.993 1.00 0.00 C ATOM 143 CZ3 TRP A 8 2.424 -5.553 -3.220 1.00 0.00 C ATOM 144 CH2 TRP A 8 2.977 -5.196 -4.457 1.00 0.00 C ATOM 0 H TRP A 8 -1.085 -1.443 0.847 1.00 0.00 H new ATOM 0 HA TRP A 8 0.950 -3.275 0.145 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -1.001 -2.931 -1.265 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -0.785 -1.192 -1.279 1.00 0.00 H new ATOM 0 HD1 TRP A 8 0.243 -0.298 -3.448 1.00 0.00 H new ATOM 0 HE1 TRP A 8 1.732 -1.206 -5.353 1.00 0.00 H new ATOM 0 HE3 TRP A 8 1.191 -4.931 -1.565 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 3.152 -3.647 -5.944 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 2.622 -6.530 -2.805 1.00 0.00 H new ATOM 0 HH2 TRP A 8 3.596 -5.898 -4.995 1.00 0.00 H new ATOM 155 N TRP A 9 1.852 -0.416 -1.089 1.00 0.00 N ATOM 156 CA TRP A 9 3.056 0.383 -1.409 1.00 0.00 C ATOM 157 C TRP A 9 3.924 0.588 -0.160 1.00 0.00 C ATOM 158 O TRP A 9 5.119 0.785 -0.253 1.00 0.00 O ATOM 159 CB TRP A 9 2.523 1.710 -1.949 1.00 0.00 C ATOM 160 CG TRP A 9 3.655 2.491 -2.527 1.00 0.00 C ATOM 161 CD1 TRP A 9 4.014 2.511 -3.830 1.00 0.00 C ATOM 162 CD2 TRP A 9 4.583 3.360 -1.834 1.00 0.00 C ATOM 163 NE1 TRP A 9 5.110 3.346 -3.977 1.00 0.00 N ATOM 164 CE2 TRP A 9 5.497 3.893 -2.769 1.00 0.00 C ATOM 165 CE3 TRP A 9 4.712 3.729 -0.492 1.00 0.00 C ATOM 166 CZ2 TRP A 9 6.511 4.770 -2.378 1.00 0.00 C ATOM 167 CZ3 TRP A 9 5.727 4.608 -0.088 1.00 0.00 C ATOM 168 CH2 TRP A 9 6.627 5.129 -1.031 1.00 0.00 C ATOM 0 H TRP A 9 0.985 -0.081 -1.508 1.00 0.00 H new ATOM 0 HA TRP A 9 3.698 -0.114 -2.137 1.00 0.00 H new ATOM 0 HB2 TRP A 9 1.764 1.529 -2.710 1.00 0.00 H new ATOM 0 HB3 TRP A 9 2.045 2.276 -1.150 1.00 0.00 H new ATOM 0 HD1 TRP A 9 3.527 1.966 -4.625 1.00 0.00 H new ATOM 0 HE1 TRP A 9 5.573 3.533 -4.866 1.00 0.00 H new ATOM 0 HE3 TRP A 9 4.024 3.334 0.240 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 7.199 5.168 -3.109 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 5.817 4.885 0.952 1.00 0.00 H new ATOM 0 HH2 TRP A 9 7.408 5.806 -0.717 1.00 0.00 H new ATOM 179 N ALA A 10 3.341 0.529 1.008 1.00 0.00 N ATOM 180 CA ALA A 10 4.150 0.705 2.251 1.00 0.00 C ATOM 181 C ALA A 10 5.113 -0.472 2.410 1.00 0.00 C ATOM 182 O ALA A 10 6.199 -0.333 2.939 1.00 0.00 O ATOM 183 CB ALA A 10 3.132 0.730 3.390 1.00 0.00 C ATOM 0 H ALA A 10 2.345 0.367 1.156 1.00 0.00 H new ATOM 0 HA ALA A 10 4.753 1.613 2.233 1.00 0.00 H new ATOM 0 HB1 ALA A 10 3.652 0.857 4.340 1.00 0.00 H new ATOM 0 HB2 ALA A 10 2.440 1.559 3.241 1.00 0.00 H new ATOM 0 HB3 ALA A 10 2.577 -0.208 3.403 1.00 0.00 H new ATOM 189 N TRP A 11 4.727 -1.629 1.946 1.00 0.00 N ATOM 190 CA TRP A 11 5.622 -2.815 2.058 1.00 0.00 C ATOM 191 C TRP A 11 6.799 -2.670 1.086 1.00 0.00 C ATOM 192 O TRP A 11 7.942 -2.914 1.422 1.00 0.00 O ATOM 193 CB TRP A 11 4.733 -4.017 1.677 1.00 0.00 C ATOM 194 CG TRP A 11 5.040 -4.479 0.277 1.00 0.00 C ATOM 195 CD1 TRP A 11 4.305 -4.194 -0.820 1.00 0.00 C ATOM 196 CD2 TRP A 11 6.165 -5.282 -0.186 1.00 0.00 C ATOM 197 NE1 TRP A 11 4.901 -4.777 -1.923 1.00 0.00 N ATOM 198 CE2 TRP A 11 6.048 -5.461 -1.582 1.00 0.00 C ATOM 199 CE3 TRP A 11 7.258 -5.868 0.468 1.00 0.00 C ATOM 200 CZ2 TRP A 11 6.987 -6.196 -2.307 1.00 0.00 C ATOM 201 CZ3 TRP A 11 8.207 -6.610 -0.256 1.00 0.00 C ATOM 202 CH2 TRP A 11 8.070 -6.775 -1.642 1.00 0.00 C ATOM 0 H TRP A 11 3.830 -1.804 1.494 1.00 0.00 H new ATOM 0 HA TRP A 11 6.049 -2.931 3.054 1.00 0.00 H new ATOM 0 HB2 TRP A 11 4.896 -4.834 2.380 1.00 0.00 H new ATOM 0 HB3 TRP A 11 3.682 -3.737 1.752 1.00 0.00 H new ATOM 0 HD1 TRP A 11 3.399 -3.606 -0.833 1.00 0.00 H new ATOM 0 HE1 TRP A 11 4.536 -4.709 -2.873 1.00 0.00 H new ATOM 0 HE3 TRP A 11 7.371 -5.748 1.535 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 6.877 -6.316 -3.375 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 9.046 -7.055 0.258 1.00 0.00 H new ATOM 0 HH2 TRP A 11 8.800 -7.348 -2.194 1.00 0.00 H new ATOM 213 N ARG A 12 6.507 -2.293 -0.128 1.00 0.00 N ATOM 214 CA ARG A 12 7.580 -2.149 -1.151 1.00 0.00 C ATOM 215 C ARG A 12 8.760 -1.365 -0.573 1.00 0.00 C ATOM 216 O ARG A 12 9.907 -1.663 -0.839 1.00 0.00 O ATOM 217 CB ARG A 12 6.939 -1.380 -2.309 1.00 0.00 C ATOM 218 CG ARG A 12 5.805 -2.213 -2.931 1.00 0.00 C ATOM 219 CD ARG A 12 5.444 -1.650 -4.312 1.00 0.00 C ATOM 220 NE ARG A 12 5.453 -0.169 -4.146 1.00 0.00 N ATOM 221 CZ ARG A 12 6.351 0.550 -4.762 1.00 0.00 C ATOM 222 NH1 ARG A 12 6.564 0.377 -6.037 1.00 0.00 N ATOM 223 NH2 ARG A 12 7.035 1.444 -4.102 1.00 0.00 N ATOM 0 H ARG A 12 5.566 -2.077 -0.457 1.00 0.00 H new ATOM 0 HA ARG A 12 7.967 -3.115 -1.475 1.00 0.00 H new ATOM 0 HB2 ARG A 12 6.548 -0.428 -1.951 1.00 0.00 H new ATOM 0 HB3 ARG A 12 7.690 -1.152 -3.065 1.00 0.00 H new ATOM 0 HG2 ARG A 12 6.114 -3.254 -3.022 1.00 0.00 H new ATOM 0 HG3 ARG A 12 4.930 -2.196 -2.281 1.00 0.00 H new ATOM 0 HD2 ARG A 12 6.165 -1.966 -5.066 1.00 0.00 H new ATOM 0 HD3 ARG A 12 4.466 -2.004 -4.638 1.00 0.00 H new ATOM 0 HE ARG A 12 4.758 0.282 -3.551 1.00 0.00 H new ATOM 0 HH11 ARG A 12 6.028 -0.321 -6.553 1.00 0.00 H new ATOM 0 HH12 ARG A 12 7.266 0.939 -6.518 1.00 0.00 H new ATOM 0 HH21 ARG A 12 6.868 1.580 -3.105 1.00 0.00 H new ATOM 0 HH22 ARG A 12 7.737 2.006 -4.583 1.00 0.00 H new ATOM 237 N ARG A 13 8.486 -0.365 0.218 1.00 0.00 N ATOM 238 CA ARG A 13 9.591 0.439 0.815 1.00 0.00 C ATOM 239 C ARG A 13 10.490 -0.453 1.674 1.00 0.00 C ATOM 240 O ARG A 13 11.639 -0.676 1.351 1.00 0.00 O ATOM 241 CB ARG A 13 8.892 1.491 1.678 1.00 0.00 C ATOM 242 CG ARG A 13 9.915 2.153 2.604 1.00 0.00 C ATOM 243 CD ARG A 13 9.944 3.662 2.336 1.00 0.00 C ATOM 244 NE ARG A 13 10.774 3.818 1.107 1.00 0.00 N ATOM 245 CZ ARG A 13 12.056 4.032 1.211 1.00 0.00 C ATOM 246 NH1 ARG A 13 12.501 5.241 1.420 1.00 0.00 N ATOM 247 NH2 ARG A 13 12.895 3.037 1.106 1.00 0.00 N ATOM 0 H ARG A 13 7.545 -0.069 0.477 1.00 0.00 H new ATOM 0 HA ARG A 13 10.229 0.893 0.057 1.00 0.00 H new ATOM 0 HB2 ARG A 13 8.420 2.242 1.044 1.00 0.00 H new ATOM 0 HB3 ARG A 13 8.100 1.027 2.266 1.00 0.00 H new ATOM 0 HG2 ARG A 13 9.656 1.963 3.645 1.00 0.00 H new ATOM 0 HG3 ARG A 13 10.903 1.724 2.438 1.00 0.00 H new ATOM 0 HD2 ARG A 13 8.939 4.056 2.186 1.00 0.00 H new ATOM 0 HD3 ARG A 13 10.377 4.204 3.177 1.00 0.00 H new ATOM 0 HE ARG A 13 10.339 3.757 0.186 1.00 0.00 H new ATOM 0 HH11 ARG A 13 11.846 6.018 1.502 1.00 0.00 H new ATOM 0 HH12 ARG A 13 13.504 5.408 1.501 1.00 0.00 H new ATOM 0 HH21 ARG A 13 12.548 2.092 0.943 1.00 0.00 H new ATOM 0 HH22 ARG A 13 13.898 3.205 1.187 1.00 0.00 H new HETATM 261 N NH2 A 14 10.009 -0.977 2.769 1.00 0.00 N TER 264 NH2 A 14