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+ -106:sc= -0.925 (180deg=-2.52!) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -13.395 -7.999 7.509 1.00 0.00 N ATOM 2 CA ILE A 1 -12.142 -7.803 6.724 1.00 0.00 C ATOM 3 C ILE A 1 -12.318 -8.344 5.303 1.00 0.00 C ATOM 4 O ILE A 1 -13.318 -8.954 4.981 1.00 0.00 O ATOM 5 CB ILE A 1 -11.076 -8.599 7.474 1.00 0.00 C ATOM 6 CG1 ILE A 1 -11.607 -10.001 7.777 1.00 0.00 C ATOM 7 CG2 ILE A 1 -10.738 -7.889 8.787 1.00 0.00 C ATOM 8 CD1 ILE A 1 -10.521 -11.036 7.478 1.00 0.00 C ATOM 0 H1 ILE A 1 -13.879 -7.086 7.624 1.00 0.00 H new ATOM 0 H2 ILE A 1 -14.020 -8.661 7.006 1.00 0.00 H new ATOM 0 H3 ILE A 1 -13.161 -8.387 8.445 1.00 0.00 H new ATOM 0 HA ILE A 1 -11.873 -6.751 6.631 1.00 0.00 H new ATOM 0 HB ILE A 1 -10.179 -8.674 6.859 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -11.910 -10.068 8.822 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -12.493 -10.204 7.175 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -9.977 -8.457 9.322 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -10.361 -6.889 8.573 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -11.635 -7.815 9.402 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -10.901 -12.035 7.694 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -10.239 -10.975 6.427 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -9.648 -10.837 8.100 1.00 0.00 H new ATOM 22 N LEU A 2 -11.354 -8.128 4.451 1.00 0.00 N ATOM 23 CA LEU A 2 -11.468 -8.632 3.053 1.00 0.00 C ATOM 24 C LEU A 2 -10.078 -8.945 2.489 1.00 0.00 C ATOM 25 O LEU A 2 -9.117 -8.263 2.787 1.00 0.00 O ATOM 26 CB LEU A 2 -12.121 -7.491 2.273 1.00 0.00 C ATOM 27 CG LEU A 2 -11.334 -6.199 2.502 1.00 0.00 C ATOM 28 CD1 LEU A 2 -11.354 -5.358 1.226 1.00 0.00 C ATOM 29 CD2 LEU A 2 -11.978 -5.408 3.643 1.00 0.00 C ATOM 0 H LEU A 2 -10.492 -7.624 4.662 1.00 0.00 H new ATOM 0 HA LEU A 2 -12.049 -9.552 2.991 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -12.146 -7.731 1.210 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -13.154 -7.361 2.594 1.00 0.00 H new ATOM 0 HG LEU A 2 -10.303 -6.441 2.762 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -10.794 -4.437 1.388 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -10.898 -5.921 0.412 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -12.384 -5.115 0.967 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -11.419 -4.487 3.808 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -13.008 -5.165 3.382 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -11.966 -6.008 4.553 1.00 0.00 H new ATOM 41 N PRO A 3 -10.022 -9.977 1.692 1.00 0.00 N ATOM 42 CA PRO A 3 -8.739 -10.398 1.076 1.00 0.00 C ATOM 43 C PRO A 3 -8.328 -9.431 -0.039 1.00 0.00 C ATOM 44 O PRO A 3 -7.218 -9.473 -0.528 1.00 0.00 O ATOM 45 CB PRO A 3 -9.053 -11.779 0.508 1.00 0.00 C ATOM 46 CG PRO A 3 -10.532 -11.780 0.282 1.00 0.00 C ATOM 47 CD PRO A 3 -11.138 -10.841 1.294 1.00 0.00 C ATOM 0 HA PRO A 3 -7.910 -10.408 1.784 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -8.512 -11.955 -0.422 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -8.760 -12.567 1.202 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -10.766 -11.456 -0.732 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -10.938 -12.785 0.398 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -11.955 -10.263 0.863 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -11.546 -11.383 2.147 1.00 0.00 H new ATOM 55 N TRP A 4 -9.215 -8.564 -0.446 1.00 0.00 N ATOM 56 CA TRP A 4 -8.870 -7.600 -1.528 1.00 0.00 C ATOM 57 C TRP A 4 -8.838 -6.171 -0.982 1.00 0.00 C ATOM 58 O TRP A 4 -9.617 -5.327 -1.380 1.00 0.00 O ATOM 59 CB TRP A 4 -9.951 -7.740 -2.600 1.00 0.00 C ATOM 60 CG TRP A 4 -11.207 -8.271 -2.020 1.00 0.00 C ATOM 61 CD1 TRP A 4 -11.955 -7.639 -1.108 1.00 0.00 C ATOM 62 CD2 TRP A 4 -11.848 -9.534 -2.289 1.00 0.00 C ATOM 63 NE1 TRP A 4 -13.051 -8.434 -0.803 1.00 0.00 N ATOM 64 CE2 TRP A 4 -13.024 -9.620 -1.513 1.00 0.00 C ATOM 65 CE3 TRP A 4 -11.521 -10.596 -3.136 1.00 0.00 C ATOM 66 CZ2 TRP A 4 -13.856 -10.739 -1.578 1.00 0.00 C ATOM 67 CZ3 TRP A 4 -12.350 -11.727 -3.206 1.00 0.00 C ATOM 68 CH2 TRP A 4 -13.519 -11.798 -2.430 1.00 0.00 C ATOM 0 H TRP A 4 -10.162 -8.482 -0.076 1.00 0.00 H new ATOM 0 HA TRP A 4 -7.883 -7.810 -1.939 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -10.140 -6.770 -3.060 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -9.601 -8.405 -3.390 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -11.741 -6.671 -0.680 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -13.782 -8.176 -0.140 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -10.627 -10.547 -3.739 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -14.752 -10.788 -0.977 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -12.088 -12.546 -3.859 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -14.157 -12.668 -2.490 1.00 0.00 H new ATOM 79 N LYS A 5 -7.944 -5.893 -0.074 1.00 0.00 N ATOM 80 CA LYS A 5 -7.861 -4.519 0.496 1.00 0.00 C ATOM 81 C LYS A 5 -6.955 -3.641 -0.371 1.00 0.00 C ATOM 82 O LYS A 5 -6.570 -4.017 -1.461 1.00 0.00 O ATOM 83 CB LYS A 5 -7.255 -4.702 1.888 1.00 0.00 C ATOM 84 CG LYS A 5 -8.331 -5.197 2.854 1.00 0.00 C ATOM 85 CD LYS A 5 -7.915 -4.877 4.291 1.00 0.00 C ATOM 86 CE LYS A 5 -8.478 -3.513 4.696 1.00 0.00 C ATOM 87 NZ LYS A 5 -7.979 -3.287 6.080 1.00 0.00 N ATOM 0 H LYS A 5 -7.267 -6.559 0.298 1.00 0.00 H new ATOM 0 HA LYS A 5 -8.834 -4.030 0.536 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -6.433 -5.416 1.847 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -6.840 -3.758 2.242 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -9.285 -4.722 2.626 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -8.474 -6.271 2.736 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -8.282 -5.649 4.967 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -6.828 -4.872 4.373 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -8.137 -2.729 4.020 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -9.568 -3.510 4.664 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -8.324 -2.370 6.428 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -8.325 -4.045 6.702 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -6.939 -3.288 6.079 1.00 0.00 H new ATOM 101 N TRP A 6 -6.610 -2.475 0.102 1.00 0.00 N ATOM 102 CA TRP A 6 -5.728 -1.578 -0.697 1.00 0.00 C ATOM 103 C TRP A 6 -4.328 -2.177 -0.823 1.00 0.00 C ATOM 104 O TRP A 6 -3.864 -2.872 0.059 1.00 0.00 O ATOM 105 CB TRP A 6 -5.694 -0.264 0.072 1.00 0.00 C ATOM 106 CG TRP A 6 -4.722 0.655 -0.574 1.00 0.00 C ATOM 107 CD1 TRP A 6 -3.399 0.445 -0.634 1.00 0.00 C ATOM 108 CD2 TRP A 6 -4.974 1.913 -1.249 1.00 0.00 C ATOM 109 NE1 TRP A 6 -2.806 1.502 -1.303 1.00 0.00 N ATOM 110 CE2 TRP A 6 -3.742 2.438 -1.700 1.00 0.00 C ATOM 111 CE3 TRP A 6 -6.141 2.636 -1.503 1.00 0.00 C ATOM 112 CZ2 TRP A 6 -3.675 3.650 -2.388 1.00 0.00 C ATOM 113 CZ3 TRP A 6 -6.084 3.858 -2.196 1.00 0.00 C ATOM 114 CH2 TRP A 6 -4.851 4.365 -2.635 1.00 0.00 C ATOM 0 H TRP A 6 -6.901 -2.105 1.007 1.00 0.00 H new ATOM 0 HA TRP A 6 -6.096 -1.439 -1.714 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -6.686 0.188 0.087 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -5.410 -0.443 1.109 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -2.880 -0.410 -0.226 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -1.805 1.580 -1.481 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -7.093 2.254 -1.165 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -2.723 4.032 -2.727 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -6.992 4.409 -2.391 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -4.811 5.306 -3.163 1.00 0.00 H new ATOM 125 N PRO A 7 -3.709 -1.887 -1.933 1.00 0.00 N ATOM 126 CA PRO A 7 -2.351 -2.398 -2.209 1.00 0.00 C ATOM 127 C PRO A 7 -1.294 -1.478 -1.592 1.00 0.00 C ATOM 128 O PRO A 7 -1.255 -0.294 -1.859 1.00 0.00 O ATOM 129 CB PRO A 7 -2.276 -2.375 -3.731 1.00 0.00 C ATOM 130 CG PRO A 7 -3.261 -1.333 -4.177 1.00 0.00 C ATOM 131 CD PRO A 7 -4.211 -1.057 -3.032 1.00 0.00 C ATOM 0 HA PRO A 7 -2.166 -3.387 -1.789 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -1.269 -2.130 -4.069 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -2.524 -3.351 -4.149 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -2.742 -0.420 -4.468 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -3.811 -1.680 -5.052 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -4.213 -0.001 -2.763 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -5.236 -1.321 -3.293 1.00 0.00 H new ATOM 139 N TRP A 8 -0.434 -2.014 -0.769 1.00 0.00 N ATOM 140 CA TRP A 8 0.622 -1.173 -0.138 1.00 0.00 C ATOM 141 C TRP A 8 1.510 -2.029 0.767 1.00 0.00 C ATOM 142 O TRP A 8 1.152 -2.349 1.884 1.00 0.00 O ATOM 143 CB TRP A 8 -0.127 -0.134 0.696 1.00 0.00 C ATOM 144 CG TRP A 8 0.264 1.245 0.281 1.00 0.00 C ATOM 145 CD1 TRP A 8 0.534 1.662 -0.981 1.00 0.00 C ATOM 146 CD2 TRP A 8 0.422 2.398 1.135 1.00 0.00 C ATOM 147 NE1 TRP A 8 0.861 3.008 -0.939 1.00 0.00 N ATOM 148 CE2 TRP A 8 0.805 3.504 0.348 1.00 0.00 C ATOM 149 CE3 TRP A 8 0.271 2.571 2.509 1.00 0.00 C ATOM 150 CZ2 TRP A 8 1.034 4.758 0.922 1.00 0.00 C ATOM 151 CZ3 TRP A 8 0.498 3.827 3.098 1.00 0.00 C ATOM 152 CH2 TRP A 8 0.881 4.920 2.304 1.00 0.00 C ATOM 0 H TRP A 8 -0.417 -2.999 -0.506 1.00 0.00 H new ATOM 0 HA TRP A 8 1.268 -0.709 -0.884 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -1.202 -0.266 0.574 1.00 0.00 H new ATOM 0 HB3 TRP A 8 0.094 -0.279 1.753 1.00 0.00 H new ATOM 0 HD1 TRP A 8 0.500 1.048 -1.869 1.00 0.00 H new ATOM 0 HE1 TRP A 8 1.112 3.563 -1.757 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -0.022 1.734 3.126 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 1.326 5.594 0.305 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 0.378 3.952 4.164 1.00 0.00 H new ATOM 0 HH2 TRP A 8 1.057 5.884 2.759 1.00 0.00 H new ATOM 163 N TRP A 9 2.668 -2.398 0.295 1.00 0.00 N ATOM 164 CA TRP A 9 3.580 -3.226 1.128 1.00 0.00 C ATOM 165 C TRP A 9 4.849 -2.431 1.448 1.00 0.00 C ATOM 166 O TRP A 9 5.902 -2.695 0.904 1.00 0.00 O ATOM 167 CB TRP A 9 3.904 -4.440 0.257 1.00 0.00 C ATOM 168 CG TRP A 9 4.601 -5.509 1.045 1.00 0.00 C ATOM 169 CD1 TRP A 9 5.004 -6.696 0.532 1.00 0.00 C ATOM 170 CD2 TRP A 9 4.982 -5.527 2.452 1.00 0.00 C ATOM 171 NE1 TRP A 9 5.608 -7.436 1.532 1.00 0.00 N ATOM 172 CE2 TRP A 9 5.618 -6.761 2.733 1.00 0.00 C ATOM 173 CE3 TRP A 9 4.841 -4.605 3.500 1.00 0.00 C ATOM 174 CZ2 TRP A 9 6.094 -7.066 4.008 1.00 0.00 C ATOM 175 CZ3 TRP A 9 5.319 -4.908 4.785 1.00 0.00 C ATOM 176 CH2 TRP A 9 5.945 -6.135 5.040 1.00 0.00 C ATOM 0 H TRP A 9 3.021 -2.161 -0.632 1.00 0.00 H new ATOM 0 HA TRP A 9 3.138 -3.518 2.081 1.00 0.00 H new ATOM 0 HB2 TRP A 9 2.984 -4.841 -0.168 1.00 0.00 H new ATOM 0 HB3 TRP A 9 4.533 -4.133 -0.578 1.00 0.00 H new ATOM 0 HD1 TRP A 9 4.875 -7.013 -0.492 1.00 0.00 H new ATOM 0 HE1 TRP A 9 5.999 -8.368 1.397 1.00 0.00 H new ATOM 0 HE3 TRP A 9 4.361 -3.655 3.317 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 6.574 -8.015 4.197 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 5.203 -4.190 5.583 1.00 0.00 H new ATOM 0 HH2 TRP A 9 6.311 -6.361 6.031 1.00 0.00 H new ATOM 187 N PRO A 10 4.698 -1.479 2.326 1.00 0.00 N ATOM 188 CA PRO A 10 5.842 -0.626 2.729 1.00 0.00 C ATOM 189 C PRO A 10 6.806 -1.417 3.617 1.00 0.00 C ATOM 190 O PRO A 10 6.918 -1.164 4.799 1.00 0.00 O ATOM 191 CB PRO A 10 5.188 0.510 3.507 1.00 0.00 C ATOM 192 CG PRO A 10 3.897 -0.054 4.007 1.00 0.00 C ATOM 193 CD PRO A 10 3.459 -1.108 3.022 1.00 0.00 C ATOM 0 HA PRO A 10 6.431 -0.268 1.884 1.00 0.00 H new ATOM 0 HB2 PRO A 10 5.821 0.838 4.332 1.00 0.00 H new ATOM 0 HB3 PRO A 10 5.019 1.378 2.870 1.00 0.00 H new ATOM 0 HG2 PRO A 10 4.025 -0.485 5.000 1.00 0.00 H new ATOM 0 HG3 PRO A 10 3.143 0.729 4.093 1.00 0.00 H new ATOM 0 HD2 PRO A 10 3.012 -1.965 3.526 1.00 0.00 H new ATOM 0 HD3 PRO A 10 2.712 -0.721 2.329 1.00 0.00 H new ATOM 201 N TRP A 11 7.481 -2.386 3.050 1.00 0.00 N ATOM 202 CA TRP A 11 8.442 -3.226 3.844 1.00 0.00 C ATOM 203 C TRP A 11 9.079 -2.414 4.967 1.00 0.00 C ATOM 204 O TRP A 11 8.878 -2.680 6.135 1.00 0.00 O ATOM 205 CB TRP A 11 9.532 -3.738 2.886 1.00 0.00 C ATOM 206 CG TRP A 11 9.358 -3.184 1.517 1.00 0.00 C ATOM 207 CD1 TRP A 11 9.508 -1.899 1.168 1.00 0.00 C ATOM 208 CD2 TRP A 11 8.976 -3.896 0.332 1.00 0.00 C ATOM 209 NE1 TRP A 11 9.262 -1.777 -0.191 1.00 0.00 N ATOM 210 CE2 TRP A 11 8.926 -2.997 -0.751 1.00 0.00 C ATOM 211 CE3 TRP A 11 8.681 -5.232 0.115 1.00 0.00 C ATOM 212 CZ2 TRP A 11 8.586 -3.429 -2.034 1.00 0.00 C ATOM 213 CZ3 TRP A 11 8.337 -5.685 -1.169 1.00 0.00 C ATOM 214 CH2 TRP A 11 8.291 -4.782 -2.245 1.00 0.00 C ATOM 0 H TRP A 11 7.410 -2.636 2.064 1.00 0.00 H new ATOM 0 HA TRP A 11 7.907 -4.059 4.299 1.00 0.00 H new ATOM 0 HB2 TRP A 11 10.514 -3.461 3.269 1.00 0.00 H new ATOM 0 HB3 TRP A 11 9.500 -4.827 2.846 1.00 0.00 H new ATOM 0 HD1 TRP A 11 9.776 -1.093 1.834 1.00 0.00 H new ATOM 0 HE1 TRP A 11 9.321 -0.901 -0.711 1.00 0.00 H new ATOM 0 HE3 TRP A 11 8.716 -5.930 0.939 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 8.551 -2.728 -2.855 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 8.108 -6.728 -1.330 1.00 0.00 H new ATOM 0 HH2 TRP A 11 8.029 -5.131 -3.233 1.00 0.00 H new ATOM 225 N ARG A 12 9.848 -1.430 4.620 1.00 0.00 N ATOM 226 CA ARG A 12 10.507 -0.594 5.656 1.00 0.00 C ATOM 227 C ARG A 12 9.470 0.264 6.387 1.00 0.00 C ATOM 228 O ARG A 12 8.291 0.204 6.101 1.00 0.00 O ATOM 229 CB ARG A 12 11.518 0.259 4.873 1.00 0.00 C ATOM 230 CG ARG A 12 10.897 1.580 4.391 1.00 0.00 C ATOM 231 CD ARG A 12 10.105 1.339 3.105 1.00 0.00 C ATOM 232 NE ARG A 12 8.691 1.202 3.545 1.00 0.00 N ATOM 233 CZ ARG A 12 7.739 1.793 2.876 1.00 0.00 C ATOM 234 NH1 ARG A 12 7.629 1.602 1.590 1.00 0.00 N ATOM 235 NH2 ARG A 12 6.898 2.577 3.492 1.00 0.00 N ATOM 0 H ARG A 12 10.052 -1.165 3.656 1.00 0.00 H new ATOM 0 HA ARG A 12 10.999 -1.181 6.431 1.00 0.00 H new ATOM 0 HB2 ARG A 12 12.380 0.472 5.505 1.00 0.00 H new ATOM 0 HB3 ARG A 12 11.883 -0.306 4.015 1.00 0.00 H new ATOM 0 HG2 ARG A 12 10.243 1.988 5.161 1.00 0.00 H new ATOM 0 HG3 ARG A 12 11.680 2.318 4.215 1.00 0.00 H new ATOM 0 HD2 ARG A 12 10.223 2.168 2.407 1.00 0.00 H new ATOM 0 HD3 ARG A 12 10.448 0.440 2.593 1.00 0.00 H new ATOM 0 HE ARG A 12 8.465 0.646 4.370 1.00 0.00 H new ATOM 0 HH11 ARG A 12 8.287 0.991 1.107 1.00 0.00 H new ATOM 0 HH12 ARG A 12 6.885 2.064 1.068 1.00 0.00 H new ATOM 0 HH21 ARG A 12 6.984 2.728 4.497 1.00 0.00 H new ATOM 0 HH22 ARG A 12 6.154 3.039 2.969 1.00 0.00 H new ATOM 249 N ARG A 13 9.899 1.062 7.324 1.00 0.00 N ATOM 250 CA ARG A 13 8.939 1.921 8.066 1.00 0.00 C ATOM 251 C ARG A 13 9.099 3.381 7.626 1.00 0.00 C ATOM 252 O ARG A 13 8.135 4.115 7.537 1.00 0.00 O ATOM 253 CB ARG A 13 9.322 1.739 9.537 1.00 0.00 C ATOM 254 CG ARG A 13 8.853 2.944 10.351 1.00 0.00 C ATOM 255 CD ARG A 13 8.160 2.463 11.629 1.00 0.00 C ATOM 256 NE ARG A 13 9.259 2.273 12.615 1.00 0.00 N ATOM 257 CZ ARG A 13 9.609 1.070 12.979 1.00 0.00 C ATOM 258 NH1 ARG A 13 8.831 0.374 13.764 1.00 0.00 N ATOM 259 NH2 ARG A 13 10.733 0.561 12.559 1.00 0.00 N ATOM 0 H ARG A 13 10.874 1.156 7.607 1.00 0.00 H new ATOM 0 HA ARG A 13 7.898 1.655 7.884 1.00 0.00 H new ATOM 0 HB2 ARG A 13 8.871 0.827 9.929 1.00 0.00 H new ATOM 0 HB3 ARG A 13 10.402 1.626 9.629 1.00 0.00 H new ATOM 0 HG2 ARG A 13 9.703 3.578 10.603 1.00 0.00 H new ATOM 0 HG3 ARG A 13 8.167 3.550 9.760 1.00 0.00 H new ATOM 0 HD2 ARG A 13 7.434 3.195 11.983 1.00 0.00 H new ATOM 0 HD3 ARG A 13 7.618 1.533 11.458 1.00 0.00 H new ATOM 0 HE ARG A 13 9.739 3.084 13.006 1.00 0.00 H new ATOM 0 HH11 ARG A 13 7.951 0.771 14.092 1.00 0.00 H new ATOM 0 HH12 ARG A 13 9.104 -0.567 14.049 1.00 0.00 H new ATOM 0 HH21 ARG A 13 11.340 1.103 11.945 1.00 0.00 H new ATOM 0 HH22 ARG A 13 11.005 -0.380 12.845 1.00 0.00 H new HETATM 273 N NH2 A 14 10.290 3.834 7.343 1.00 0.00 N TER 276 NH2 A 14