USER MOD reduce.3.24.130724 H: found=0, std=0, add=137, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 137 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+ -178:sc= -0.0684 (180deg=-0.0711) USER MOD Single : A 5 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0539) USER MOD Single : A 7 LYS NZ :NH3+ -148:sc= 1.3 (180deg=1.11) USER MOD Single : A 9 THR OG1 : rot -50:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 7.307 -8.285 0.866 1.00 13.04 N1+ ATOM 2 CA ILE A 1 7.688 -9.070 -0.321 1.00 13.03 C ATOM 3 C ILE A 1 6.986 -8.497 -1.568 1.00 43.25 C ATOM 4 O ILE A 1 6.230 -9.199 -2.225 1.00 72.03 O ATOM 5 CB ILE A 1 7.418 -10.584 -0.069 1.00 0.04 C ATOM 6 CG1 ILE A 1 5.982 -10.889 0.442 1.00 4.14 C ATOM 7 CG2 ILE A 1 8.474 -11.182 0.884 1.00 35.45 C ATOM 8 CD1 ILE A 1 5.581 -12.365 0.311 1.00 50.10 C ATOM 0 H1 ILE A 1 7.808 -8.652 1.700 1.00 13.04 H new ATOM 0 H2 ILE A 1 7.563 -7.288 0.719 1.00 13.04 H new ATOM 0 H3 ILE A 1 6.281 -8.360 1.017 1.00 13.04 H new ATOM 0 HA ILE A 1 8.758 -8.989 -0.512 1.00 13.03 H new ATOM 0 HB ILE A 1 7.500 -11.066 -1.043 1.00 0.04 H new ATOM 0 HG12 ILE A 1 5.908 -10.593 1.488 1.00 4.14 H new ATOM 0 HG13 ILE A 1 5.271 -10.278 -0.113 1.00 4.14 H new ATOM 0 HG21 ILE A 1 8.263 -12.239 1.044 1.00 35.45 H new ATOM 0 HG22 ILE A 1 9.465 -11.072 0.444 1.00 35.45 H new ATOM 0 HG23 ILE A 1 8.441 -10.657 1.839 1.00 35.45 H new ATOM 0 HD11 ILE A 1 4.567 -12.501 0.687 1.00 50.10 H new ATOM 0 HD12 ILE A 1 5.622 -12.662 -0.737 1.00 50.10 H new ATOM 0 HD13 ILE A 1 6.269 -12.982 0.890 1.00 50.10 H new ATOM 20 N LEU A 2 7.172 -7.201 -1.862 1.00 25.21 N ATOM 21 CA LEU A 2 6.546 -6.546 -3.016 1.00 52.22 C ATOM 22 C LEU A 2 7.620 -6.447 -4.120 1.00 22.50 C ATOM 23 O LEU A 2 8.661 -5.852 -3.848 1.00 1.02 O ATOM 24 CB LEU A 2 6.133 -5.102 -2.622 1.00 13.43 C ATOM 25 CG LEU A 2 4.865 -4.947 -1.745 1.00 32.31 C ATOM 26 CD1 LEU A 2 3.594 -5.476 -2.429 1.00 61.44 C ATOM 27 CD2 LEU A 2 5.008 -5.504 -0.320 1.00 14.41 C ATOM 0 H LEU A 2 7.760 -6.580 -1.306 1.00 25.21 H new ATOM 0 HA LEU A 2 5.671 -7.105 -3.348 1.00 52.22 H new ATOM 0 HB2 LEU A 2 6.969 -4.643 -2.093 1.00 13.43 H new ATOM 0 HB3 LEU A 2 5.983 -4.531 -3.538 1.00 13.43 H new ATOM 0 HG LEU A 2 4.752 -3.869 -1.633 1.00 32.31 H new ATOM 0 HD11 LEU A 2 2.740 -5.340 -1.765 1.00 61.44 H new ATOM 0 HD12 LEU A 2 3.425 -4.928 -3.356 1.00 61.44 H new ATOM 0 HD13 LEU A 2 3.715 -6.536 -2.652 1.00 61.44 H new ATOM 0 HD21 LEU A 2 4.076 -5.354 0.224 1.00 14.41 H new ATOM 0 HD22 LEU A 2 5.234 -6.569 -0.367 1.00 14.41 H new ATOM 0 HD23 LEU A 2 5.816 -4.984 0.195 1.00 14.41 H new ATOM 39 N PRO A 3 7.408 -6.987 -5.342 1.00 61.43 N ATOM 40 CA PRO A 3 8.367 -6.869 -6.459 1.00 42.22 C ATOM 41 C PRO A 3 8.234 -5.550 -7.257 1.00 10.45 C ATOM 42 O PRO A 3 8.937 -5.374 -8.252 1.00 30.32 O ATOM 43 CB PRO A 3 8.012 -8.062 -7.362 1.00 3.33 C ATOM 44 CG PRO A 3 6.512 -8.242 -7.172 1.00 61.42 C ATOM 45 CD PRO A 3 6.280 -7.850 -5.712 1.00 74.45 C ATOM 0 HA PRO A 3 9.393 -6.866 -6.091 1.00 42.22 H new ATOM 0 HB2 PRO A 3 8.260 -7.860 -8.404 1.00 3.33 H new ATOM 0 HB3 PRO A 3 8.560 -8.958 -7.072 1.00 3.33 H new ATOM 0 HG2 PRO A 3 5.944 -7.607 -7.852 1.00 61.42 H new ATOM 0 HG3 PRO A 3 6.205 -9.270 -7.364 1.00 61.42 H new ATOM 0 HD2 PRO A 3 5.332 -7.325 -5.595 1.00 74.45 H new ATOM 0 HD3 PRO A 3 6.237 -8.732 -5.073 1.00 74.45 H new ATOM 53 N TRP A 4 7.314 -4.663 -6.844 1.00 4.13 N ATOM 54 CA TRP A 4 6.846 -3.424 -7.469 1.00 11.33 C ATOM 55 C TRP A 4 7.878 -2.617 -8.271 1.00 32.11 C ATOM 56 O TRP A 4 8.607 -1.810 -7.705 1.00 2.32 O ATOM 57 CB TRP A 4 6.083 -2.567 -6.433 1.00 63.24 C ATOM 58 CG TRP A 4 4.601 -2.772 -6.360 1.00 21.32 C ATOM 59 CD1 TRP A 4 3.962 -3.964 -6.340 1.00 1.42 C ATOM 60 CD2 TRP A 4 3.554 -1.753 -6.340 1.00 41.41 C ATOM 61 NE1 TRP A 4 2.599 -3.752 -6.309 1.00 32.12 N ATOM 62 CE2 TRP A 4 2.285 -2.410 -6.318 1.00 23.24 C ATOM 63 CE3 TRP A 4 3.544 -0.338 -6.341 1.00 24.35 C ATOM 64 CZ2 TRP A 4 1.073 -1.699 -6.311 1.00 31.41 C ATOM 65 CZ3 TRP A 4 2.334 0.387 -6.328 1.00 13.45 C ATOM 66 CH2 TRP A 4 1.100 -0.292 -6.317 1.00 54.41 C ATOM 0 H TRP A 4 6.827 -4.820 -5.962 1.00 4.13 H new ATOM 0 HA TRP A 4 6.164 -3.744 -8.257 1.00 11.33 H new ATOM 0 HB2 TRP A 4 6.504 -2.767 -5.448 1.00 63.24 H new ATOM 0 HB3 TRP A 4 6.272 -1.516 -6.653 1.00 63.24 H new ATOM 0 HD1 TRP A 4 4.443 -4.931 -6.347 1.00 1.42 H new ATOM 0 HE1 TRP A 4 1.906 -4.500 -6.283 1.00 32.12 H new ATOM 0 HE3 TRP A 4 4.482 0.198 -6.352 1.00 24.35 H new ATOM 0 HZ2 TRP A 4 0.131 -2.227 -6.301 1.00 31.41 H new ATOM 0 HZ3 TRP A 4 2.354 1.467 -6.326 1.00 13.45 H new ATOM 0 HH2 TRP A 4 0.176 0.266 -6.313 1.00 54.41 H new ATOM 77 N LYS A 5 7.913 -2.836 -9.592 1.00 24.21 N ATOM 78 CA LYS A 5 8.680 -2.099 -10.599 1.00 1.25 C ATOM 79 C LYS A 5 10.157 -2.512 -10.698 1.00 4.21 C ATOM 80 O LYS A 5 10.822 -2.139 -11.660 1.00 40.44 O ATOM 81 CB LYS A 5 8.456 -0.564 -10.567 1.00 41.44 C ATOM 82 CG LYS A 5 7.038 -0.108 -10.970 1.00 10.13 C ATOM 83 CD LYS A 5 6.083 0.147 -9.789 1.00 71.24 C ATOM 84 CE LYS A 5 4.664 0.534 -10.236 1.00 42.31 C ATOM 85 NZ LYS A 5 4.653 1.795 -11.002 1.00 53.31 N1+ ATOM 0 H LYS A 5 7.366 -3.587 -10.013 1.00 24.21 H new ATOM 0 HA LYS A 5 8.248 -2.419 -11.547 1.00 1.25 H new ATOM 0 HB2 LYS A 5 8.667 -0.201 -9.561 1.00 41.44 H new ATOM 0 HB3 LYS A 5 9.177 -0.092 -11.234 1.00 41.44 H new ATOM 0 HG2 LYS A 5 7.119 0.806 -11.558 1.00 10.13 H new ATOM 0 HG3 LYS A 5 6.598 -0.866 -11.618 1.00 10.13 H new ATOM 0 HD2 LYS A 5 6.031 -0.749 -9.171 1.00 71.24 H new ATOM 0 HD3 LYS A 5 6.491 0.942 -9.165 1.00 71.24 H new ATOM 0 HE2 LYS A 5 4.245 -0.266 -10.847 1.00 42.31 H new ATOM 0 HE3 LYS A 5 4.023 0.635 -9.361 1.00 42.31 H new ATOM 0 HZ1 LYS A 5 3.671 2.065 -11.212 1.00 53.31 H new ATOM 0 HZ2 LYS A 5 5.106 2.545 -10.442 1.00 53.31 H new ATOM 0 HZ3 LYS A 5 5.174 1.665 -11.893 1.00 53.31 H new ATOM 99 N TRP A 6 10.654 -3.338 -9.766 1.00 31.14 N ATOM 100 CA TRP A 6 12.020 -3.870 -9.759 1.00 3.21 C ATOM 101 C TRP A 6 12.227 -4.895 -10.893 1.00 54.14 C ATOM 102 O TRP A 6 13.356 -5.188 -11.291 1.00 52.12 O ATOM 103 CB TRP A 6 12.296 -4.547 -8.394 1.00 30.40 C ATOM 104 CG TRP A 6 13.363 -3.923 -7.547 1.00 14.30 C ATOM 105 CD1 TRP A 6 13.170 -3.428 -6.304 1.00 52.24 C ATOM 106 CD2 TRP A 6 14.786 -3.736 -7.836 1.00 63.41 C ATOM 107 NE1 TRP A 6 14.369 -2.972 -5.797 1.00 51.35 N ATOM 108 CE2 TRP A 6 15.403 -3.144 -6.690 1.00 51.14 C ATOM 109 CE3 TRP A 6 15.625 -3.991 -8.948 1.00 11.00 C ATOM 110 CZ2 TRP A 6 16.777 -2.851 -6.639 1.00 43.41 C ATOM 111 CZ3 TRP A 6 17.004 -3.699 -8.911 1.00 32.12 C ATOM 112 CH2 TRP A 6 17.581 -3.136 -7.756 1.00 34.31 C ATOM 0 H TRP A 6 10.099 -3.662 -8.974 1.00 31.14 H new ATOM 0 HA TRP A 6 12.713 -3.044 -9.917 1.00 3.21 H new ATOM 0 HB2 TRP A 6 11.368 -4.556 -7.823 1.00 30.40 H new ATOM 0 HB3 TRP A 6 12.568 -5.587 -8.577 1.00 30.40 H new ATOM 0 HD1 TRP A 6 12.222 -3.395 -5.787 1.00 52.24 H new ATOM 0 HE1 TRP A 6 14.477 -2.557 -4.871 1.00 51.35 H new ATOM 0 HE3 TRP A 6 15.199 -4.418 -9.844 1.00 11.00 H new ATOM 0 HZ2 TRP A 6 17.210 -2.412 -5.752 1.00 43.41 H new ATOM 0 HZ3 TRP A 6 17.621 -3.908 -9.773 1.00 32.12 H new ATOM 0 HH2 TRP A 6 18.640 -2.924 -7.729 1.00 34.31 H new ATOM 123 N LYS A 7 11.139 -5.488 -11.383 1.00 52.15 N ATOM 124 CA LYS A 7 10.990 -6.147 -12.668 1.00 54.33 C ATOM 125 C LYS A 7 9.488 -6.253 -12.959 1.00 64.12 C ATOM 126 O LYS A 7 8.690 -6.241 -12.022 1.00 11.14 O ATOM 127 CB LYS A 7 11.764 -7.488 -12.763 1.00 72.25 C ATOM 128 CG LYS A 7 11.469 -8.548 -11.675 1.00 42.24 C ATOM 129 CD LYS A 7 12.333 -8.476 -10.396 1.00 23.11 C ATOM 130 CE LYS A 7 13.848 -8.666 -10.634 1.00 4.55 C ATOM 131 NZ LYS A 7 14.609 -7.409 -10.484 1.00 62.10 N1+ ATOM 0 H LYS A 7 10.274 -5.519 -10.844 1.00 52.15 H new ATOM 0 HA LYS A 7 11.458 -5.553 -13.453 1.00 54.33 H new ATOM 0 HB2 LYS A 7 11.553 -7.933 -13.735 1.00 72.25 H new ATOM 0 HB3 LYS A 7 12.831 -7.266 -12.739 1.00 72.25 H new ATOM 0 HG2 LYS A 7 10.422 -8.459 -11.386 1.00 42.24 H new ATOM 0 HG3 LYS A 7 11.595 -9.536 -12.117 1.00 42.24 H new ATOM 0 HD2 LYS A 7 12.172 -7.510 -9.918 1.00 23.11 H new ATOM 0 HD3 LYS A 7 11.989 -9.239 -9.697 1.00 23.11 H new ATOM 0 HE2 LYS A 7 14.232 -9.405 -9.931 1.00 4.55 H new ATOM 0 HE3 LYS A 7 14.007 -9.065 -11.636 1.00 4.55 H new ATOM 0 HZ1 LYS A 7 15.426 -7.419 -11.128 1.00 62.10 H new ATOM 0 HZ2 LYS A 7 13.995 -6.602 -10.715 1.00 62.10 H new ATOM 0 HZ3 LYS A 7 14.943 -7.320 -9.503 1.00 62.10 H new ATOM 145 N TRP A 8 9.121 -6.359 -14.244 1.00 22.44 N ATOM 146 CA TRP A 8 7.795 -6.718 -14.755 1.00 74.33 C ATOM 147 C TRP A 8 6.731 -5.644 -14.454 1.00 20.14 C ATOM 148 O TRP A 8 5.993 -5.731 -13.475 1.00 44.12 O ATOM 149 CB TRP A 8 7.386 -8.132 -14.290 1.00 51.23 C ATOM 150 CG TRP A 8 6.275 -8.764 -15.072 1.00 43.35 C ATOM 151 CD1 TRP A 8 6.415 -9.363 -16.276 1.00 1.50 C ATOM 152 CD2 TRP A 8 4.864 -8.902 -14.718 1.00 73.22 C ATOM 153 NE1 TRP A 8 5.195 -9.854 -16.692 1.00 33.12 N ATOM 154 CE2 TRP A 8 4.204 -9.616 -15.763 1.00 31.44 C ATOM 155 CE3 TRP A 8 4.076 -8.515 -13.609 1.00 43.34 C ATOM 156 CZ2 TRP A 8 2.838 -9.943 -15.705 1.00 33.13 C ATOM 157 CZ3 TRP A 8 2.705 -8.838 -13.538 1.00 21.14 C ATOM 158 CH2 TRP A 8 2.087 -9.554 -14.582 1.00 53.35 C ATOM 0 H TRP A 8 9.785 -6.185 -14.999 1.00 22.44 H new ATOM 0 HA TRP A 8 7.860 -6.751 -15.843 1.00 74.33 H new ATOM 0 HB2 TRP A 8 8.260 -8.781 -14.342 1.00 51.23 H new ATOM 0 HB3 TRP A 8 7.088 -8.081 -13.243 1.00 51.23 H new ATOM 0 HD1 TRP A 8 7.340 -9.445 -16.827 1.00 1.50 H new ATOM 0 HE1 TRP A 8 5.044 -10.335 -17.579 1.00 33.12 H new ATOM 0 HE3 TRP A 8 4.533 -7.962 -12.802 1.00 43.34 H new ATOM 0 HZ2 TRP A 8 2.371 -10.486 -16.513 1.00 33.13 H new ATOM 0 HZ3 TRP A 8 2.126 -8.535 -12.678 1.00 21.14 H new ATOM 0 HH2 TRP A 8 1.038 -9.804 -14.520 1.00 53.35 H new ATOM 169 N THR A 9 6.646 -4.614 -15.301 1.00 12.43 N ATOM 170 CA THR A 9 5.631 -3.569 -15.202 1.00 72.14 C ATOM 171 C THR A 9 5.213 -3.122 -16.623 1.00 23.42 C ATOM 172 O THR A 9 5.596 -2.038 -17.057 1.00 41.54 O ATOM 173 CB THR A 9 6.070 -2.514 -14.134 1.00 63.20 C ATOM 174 OG1 THR A 9 5.026 -1.615 -13.786 1.00 73.13 O ATOM 175 CG2 THR A 9 7.329 -1.704 -14.498 1.00 52.31 C ATOM 0 H THR A 9 7.289 -4.484 -16.082 1.00 12.43 H new ATOM 0 HA THR A 9 4.678 -3.904 -14.792 1.00 72.14 H new ATOM 0 HB THR A 9 6.323 -3.132 -13.273 1.00 63.20 H new ATOM 0 HG1 THR A 9 4.626 -1.247 -14.601 1.00 73.13 H new ATOM 0 HG21 THR A 9 7.553 -1.000 -13.697 1.00 52.31 H new ATOM 0 HG22 THR A 9 8.172 -2.382 -14.631 1.00 52.31 H new ATOM 0 HG23 THR A 9 7.154 -1.156 -15.424 1.00 52.31 H new ATOM 183 N PRO A 10 4.490 -3.966 -17.400 1.00 62.45 N ATOM 184 CA PRO A 10 4.122 -3.642 -18.785 1.00 35.02 C ATOM 185 C PRO A 10 2.976 -2.615 -18.838 1.00 53.35 C ATOM 186 O PRO A 10 1.948 -2.778 -18.175 1.00 71.45 O ATOM 187 CB PRO A 10 3.704 -4.988 -19.400 1.00 52.13 C ATOM 188 CG PRO A 10 3.206 -5.816 -18.224 1.00 22.04 C ATOM 189 CD PRO A 10 4.017 -5.308 -17.030 1.00 51.10 C ATOM 0 HA PRO A 10 4.945 -3.181 -19.331 1.00 35.02 H new ATOM 0 HB2 PRO A 10 2.923 -4.855 -20.149 1.00 52.13 H new ATOM 0 HB3 PRO A 10 4.544 -5.473 -19.898 1.00 52.13 H new ATOM 0 HG2 PRO A 10 2.136 -5.678 -18.065 1.00 22.04 H new ATOM 0 HG3 PRO A 10 3.369 -6.881 -18.391 1.00 22.04 H new ATOM 0 HD2 PRO A 10 3.404 -5.271 -16.130 1.00 51.10 H new ATOM 0 HD3 PRO A 10 4.855 -5.972 -16.817 1.00 51.10 H new ATOM 197 N TRP A 11 3.147 -1.560 -19.647 1.00 54.30 N ATOM 198 CA TRP A 11 2.155 -0.505 -19.827 1.00 33.14 C ATOM 199 C TRP A 11 0.994 -1.008 -20.701 1.00 32.52 C ATOM 200 O TRP A 11 1.182 -1.801 -21.626 1.00 50.54 O ATOM 201 CB TRP A 11 2.805 0.718 -20.503 1.00 65.34 C ATOM 202 CG TRP A 11 1.947 1.948 -20.476 1.00 52.45 C ATOM 203 CD1 TRP A 11 1.384 2.549 -21.549 1.00 2.04 C ATOM 204 CD2 TRP A 11 1.510 2.713 -19.311 1.00 41.40 C ATOM 205 NE1 TRP A 11 0.622 3.620 -21.127 1.00 32.31 N ATOM 206 CE2 TRP A 11 0.665 3.773 -19.757 1.00 62.53 C ATOM 207 CE3 TRP A 11 1.745 2.622 -17.918 1.00 43.12 C ATOM 208 CZ2 TRP A 11 0.081 4.694 -18.870 1.00 71.12 C ATOM 209 CZ3 TRP A 11 1.165 3.539 -17.017 1.00 33.11 C ATOM 210 CH2 TRP A 11 0.334 4.573 -17.491 1.00 12.34 C ATOM 0 H TRP A 11 3.992 -1.419 -20.200 1.00 54.30 H new ATOM 0 HA TRP A 11 1.771 -0.221 -18.847 1.00 33.14 H new ATOM 0 HB2 TRP A 11 3.752 0.935 -20.008 1.00 65.34 H new ATOM 0 HB3 TRP A 11 3.036 0.470 -21.539 1.00 65.34 H new ATOM 0 HD1 TRP A 11 1.511 2.239 -22.576 1.00 2.04 H new ATOM 0 HE1 TRP A 11 0.091 4.225 -21.753 1.00 32.31 H new ATOM 0 HE3 TRP A 11 2.380 1.836 -17.538 1.00 43.12 H new ATOM 0 HZ2 TRP A 11 -0.554 5.484 -19.242 1.00 71.12 H new ATOM 0 HZ3 TRP A 11 1.359 3.448 -15.958 1.00 33.11 H new ATOM 0 HH2 TRP A 11 -0.108 5.272 -16.797 1.00 12.34 H new ATOM 221 N ARG A 12 -0.217 -0.512 -20.428 1.00 63.35 N ATOM 222 CA ARG A 12 -1.478 -0.935 -21.036 1.00 25.13 C ATOM 223 C ARG A 12 -1.681 -0.286 -22.425 1.00 64.23 C ATOM 224 O ARG A 12 -2.740 0.268 -22.712 1.00 12.15 O ATOM 225 CB ARG A 12 -2.636 -0.543 -20.079 1.00 63.33 C ATOM 226 CG ARG A 12 -2.497 -1.039 -18.622 1.00 12.45 C ATOM 227 CD ARG A 12 -2.358 -2.563 -18.464 1.00 2.41 C ATOM 228 NE ARG A 12 -3.592 -3.272 -18.855 1.00 31.03 N ATOM 229 CZ ARG A 12 -3.771 -4.601 -18.862 1.00 11.11 C ATOM 230 NH1 ARG A 12 -2.775 -5.423 -18.518 1.00 1.51 N ATOM 231 NH2 ARG A 12 -4.955 -5.106 -19.214 1.00 21.44 N1+ ATOM 0 H ARG A 12 -0.348 0.232 -19.743 1.00 63.35 H new ATOM 0 HA ARG A 12 -1.461 -2.014 -21.186 1.00 25.13 H new ATOM 0 HB2 ARG A 12 -2.721 0.544 -20.067 1.00 63.33 H new ATOM 0 HB3 ARG A 12 -3.569 -0.931 -20.488 1.00 63.33 H new ATOM 0 HG2 ARG A 12 -1.626 -0.561 -18.173 1.00 12.45 H new ATOM 0 HG3 ARG A 12 -3.368 -0.708 -18.057 1.00 12.45 H new ATOM 0 HD2 ARG A 12 -1.527 -2.917 -19.074 1.00 2.41 H new ATOM 0 HD3 ARG A 12 -2.116 -2.800 -17.428 1.00 2.41 H new ATOM 0 HE ARG A 12 -4.383 -2.697 -19.147 1.00 31.03 H new ATOM 0 HH11 ARG A 12 -1.869 -5.041 -18.247 1.00 1.51 H new ATOM 0 HH12 ARG A 12 -2.921 -6.432 -18.526 1.00 1.51 H new ATOM 0 HH21 ARG A 12 -5.718 -4.482 -19.476 1.00 21.44 H new ATOM 0 HH22 ARG A 12 -5.097 -6.116 -19.221 1.00 21.44 H new ATOM 245 N ARG A 13 -0.667 -0.369 -23.294 1.00 50.45 N ATOM 246 CA ARG A 13 -0.599 0.191 -24.647 1.00 24.20 C ATOM 247 C ARG A 13 -1.509 -0.567 -25.646 1.00 41.32 C ATOM 248 O ARG A 13 -1.065 -1.062 -26.682 1.00 1.42 O ATOM 249 CB ARG A 13 0.882 0.196 -25.109 1.00 41.10 C ATOM 250 CG ARG A 13 1.613 -1.172 -25.105 1.00 43.41 C ATOM 251 CD ARG A 13 2.361 -1.461 -26.418 1.00 12.04 C ATOM 252 NE ARG A 13 1.400 -1.681 -27.510 1.00 65.35 N ATOM 253 CZ ARG A 13 1.634 -2.067 -28.768 1.00 54.01 C ATOM 254 NH1 ARG A 13 2.876 -2.310 -29.191 1.00 23.23 N ATOM 255 NH2 ARG A 13 0.598 -2.206 -29.596 1.00 25.40 N1+ ATOM 0 H ARG A 13 0.190 -0.866 -23.051 1.00 50.45 H new ATOM 0 HA ARG A 13 -0.977 1.213 -24.624 1.00 24.20 H new ATOM 0 HB2 ARG A 13 0.923 0.601 -26.120 1.00 41.10 H new ATOM 0 HB3 ARG A 13 1.437 0.881 -24.468 1.00 41.10 H new ATOM 0 HG2 ARG A 13 2.322 -1.196 -24.277 1.00 43.41 H new ATOM 0 HG3 ARG A 13 0.887 -1.965 -24.926 1.00 43.41 H new ATOM 0 HD2 ARG A 13 3.017 -0.626 -26.663 1.00 12.04 H new ATOM 0 HD3 ARG A 13 2.995 -2.340 -26.299 1.00 12.04 H new ATOM 0 HE ARG A 13 0.421 -1.516 -27.275 1.00 65.35 H new ATOM 0 HH11 ARG A 13 3.663 -2.202 -28.551 1.00 23.23 H new ATOM 0 HH12 ARG A 13 3.038 -2.604 -30.154 1.00 23.23 H new ATOM 0 HH21 ARG A 13 -0.348 -2.019 -29.265 1.00 25.40 H new ATOM 0 HH22 ARG A 13 0.752 -2.500 -30.561 1.00 25.40 H new HETATM 269 N NH2 A 14 -2.792 -0.686 -25.339 1.00 0.00 N TER 272 NH2 A 14