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+ 160:sc= -4.93! (180deg=-5.86!) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -11.738 -8.062 -8.259 1.00 0.00 N ATOM 2 CA ILE A 1 -10.524 -7.440 -7.656 1.00 0.00 C ATOM 3 C ILE A 1 -10.294 -7.991 -6.246 1.00 0.00 C ATOM 4 O ILE A 1 -11.186 -8.538 -5.630 1.00 0.00 O ATOM 5 CB ILE A 1 -10.812 -5.937 -7.599 1.00 0.00 C ATOM 6 CG1 ILE A 1 -12.082 -5.683 -6.765 1.00 0.00 C ATOM 7 CG2 ILE A 1 -10.978 -5.383 -9.019 1.00 0.00 C ATOM 8 CD1 ILE A 1 -13.338 -5.774 -7.641 1.00 0.00 C ATOM 0 H1 ILE A 1 -12.082 -7.467 -9.039 1.00 0.00 H new ATOM 0 H2 ILE A 1 -11.500 -9.007 -8.623 1.00 0.00 H new ATOM 0 H3 ILE A 1 -12.480 -8.147 -7.535 1.00 0.00 H new ATOM 0 HA ILE A 1 -9.628 -7.655 -8.238 1.00 0.00 H new ATOM 0 HB ILE A 1 -9.975 -5.425 -7.125 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -12.143 -6.412 -5.957 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -12.027 -4.698 -6.302 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -11.183 -4.313 -8.971 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -10.062 -5.552 -9.585 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -11.808 -5.889 -9.512 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -14.222 -5.591 -7.030 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -13.284 -5.027 -8.433 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -13.402 -6.768 -8.083 1.00 0.00 H new ATOM 22 N LEU A 2 -9.103 -7.852 -5.733 1.00 0.00 N ATOM 23 CA LEU A 2 -8.815 -8.368 -4.365 1.00 0.00 C ATOM 24 C LEU A 2 -9.851 -7.820 -3.372 1.00 0.00 C ATOM 25 O LEU A 2 -10.678 -7.005 -3.729 1.00 0.00 O ATOM 26 CB LEU A 2 -7.393 -7.867 -4.054 1.00 0.00 C ATOM 27 CG LEU A 2 -7.433 -6.497 -3.365 1.00 0.00 C ATOM 28 CD1 LEU A 2 -7.214 -6.675 -1.861 1.00 0.00 C ATOM 29 CD2 LEU A 2 -6.323 -5.611 -3.934 1.00 0.00 C ATOM 0 H LEU A 2 -8.316 -7.403 -6.202 1.00 0.00 H new ATOM 0 HA LEU A 2 -8.874 -9.454 -4.292 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -6.882 -8.586 -3.413 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -6.818 -7.797 -4.977 1.00 0.00 H new ATOM 0 HG LEU A 2 -8.403 -6.031 -3.540 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -7.242 -5.702 -1.371 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -8.000 -7.310 -1.452 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -6.244 -7.140 -1.687 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -6.349 -4.637 -3.446 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -5.355 -6.080 -3.756 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -6.473 -5.484 -5.006 1.00 0.00 H new ATOM 41 N PRO A 3 -9.772 -8.289 -2.155 1.00 0.00 N ATOM 42 CA PRO A 3 -10.722 -7.836 -1.106 1.00 0.00 C ATOM 43 C PRO A 3 -10.452 -6.373 -0.726 1.00 0.00 C ATOM 44 O PRO A 3 -9.694 -5.683 -1.378 1.00 0.00 O ATOM 45 CB PRO A 3 -10.439 -8.782 0.062 1.00 0.00 C ATOM 46 CG PRO A 3 -9.037 -9.251 -0.153 1.00 0.00 C ATOM 47 CD PRO A 3 -8.808 -9.268 -1.642 1.00 0.00 C ATOM 0 HA PRO A 3 -11.764 -7.867 -1.424 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -10.542 -8.270 1.019 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -11.138 -9.618 0.071 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -8.327 -8.587 0.340 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -8.892 -10.244 0.272 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -7.784 -8.990 -1.893 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -8.982 -10.259 -2.062 1.00 0.00 H new ATOM 55 N TRP A 4 -11.074 -5.895 0.317 1.00 0.00 N ATOM 56 CA TRP A 4 -10.871 -4.486 0.739 1.00 0.00 C ATOM 57 C TRP A 4 -9.385 -4.154 0.866 1.00 0.00 C ATOM 58 O TRP A 4 -8.989 -3.007 0.857 1.00 0.00 O ATOM 59 CB TRP A 4 -11.551 -4.409 2.086 1.00 0.00 C ATOM 60 CG TRP A 4 -10.981 -5.466 2.943 1.00 0.00 C ATOM 61 CD1 TRP A 4 -9.788 -5.407 3.551 1.00 0.00 C ATOM 62 CD2 TRP A 4 -11.553 -6.743 3.256 1.00 0.00 C ATOM 63 NE1 TRP A 4 -9.596 -6.586 4.257 1.00 0.00 N ATOM 64 CE2 TRP A 4 -10.668 -7.448 4.099 1.00 0.00 C ATOM 65 CE3 TRP A 4 -12.754 -7.338 2.890 1.00 0.00 C ATOM 66 CZ2 TRP A 4 -10.977 -8.723 4.569 1.00 0.00 C ATOM 67 CZ3 TRP A 4 -13.079 -8.624 3.353 1.00 0.00 C ATOM 68 CH2 TRP A 4 -12.191 -9.316 4.195 1.00 0.00 C ATOM 0 H TRP A 4 -11.720 -6.429 0.899 1.00 0.00 H new ATOM 0 HA TRP A 4 -11.274 -3.775 0.018 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -11.396 -3.428 2.536 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -12.627 -4.544 1.978 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -9.094 -4.581 3.500 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -8.771 -6.791 4.820 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -13.441 -6.809 2.246 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -10.289 -9.249 5.214 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -14.013 -9.082 3.062 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -12.444 -10.303 4.553 1.00 0.00 H new ATOM 79 N LYS A 5 -8.570 -5.153 0.984 1.00 0.00 N ATOM 80 CA LYS A 5 -7.105 -4.910 1.117 1.00 0.00 C ATOM 81 C LYS A 5 -6.655 -3.840 0.117 1.00 0.00 C ATOM 82 O LYS A 5 -7.221 -3.696 -0.949 1.00 0.00 O ATOM 83 CB LYS A 5 -6.450 -6.255 0.803 1.00 0.00 C ATOM 84 CG LYS A 5 -5.753 -6.788 2.057 1.00 0.00 C ATOM 85 CD LYS A 5 -5.713 -8.316 2.008 1.00 0.00 C ATOM 86 CE LYS A 5 -4.546 -8.769 1.127 1.00 0.00 C ATOM 87 NZ LYS A 5 -4.789 -10.217 0.880 1.00 0.00 N ATOM 0 H LYS A 5 -8.850 -6.134 0.995 1.00 0.00 H new ATOM 0 HA LYS A 5 -6.832 -4.549 2.109 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -7.202 -6.967 0.461 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -5.729 -6.140 -0.006 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -4.741 -6.389 2.121 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -6.283 -6.456 2.950 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -5.601 -8.720 3.014 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -6.652 -8.702 1.612 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -4.516 -8.209 0.192 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -3.590 -8.609 1.625 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -4.029 -10.599 0.282 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -4.805 -10.726 1.787 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -5.703 -10.338 0.399 1.00 0.00 H new ATOM 101 N TRP A 6 -5.642 -3.091 0.453 1.00 0.00 N ATOM 102 CA TRP A 6 -5.157 -2.029 -0.476 1.00 0.00 C ATOM 103 C TRP A 6 -3.760 -2.374 -0.996 1.00 0.00 C ATOM 104 O TRP A 6 -2.968 -2.981 -0.299 1.00 0.00 O ATOM 105 CB TRP A 6 -5.117 -0.758 0.366 1.00 0.00 C ATOM 106 CG TRP A 6 -6.060 0.242 -0.203 1.00 0.00 C ATOM 107 CD1 TRP A 6 -7.389 0.275 0.012 1.00 0.00 C ATOM 108 CD2 TRP A 6 -5.757 1.349 -1.077 1.00 0.00 C ATOM 109 NE1 TRP A 6 -7.926 1.346 -0.684 1.00 0.00 N ATOM 110 CE2 TRP A 6 -6.950 2.042 -1.373 1.00 0.00 C ATOM 111 CE3 TRP A 6 -4.563 1.808 -1.630 1.00 0.00 C ATOM 112 CZ2 TRP A 6 -6.955 3.164 -2.202 1.00 0.00 C ATOM 113 CZ3 TRP A 6 -4.553 2.937 -2.466 1.00 0.00 C ATOM 114 CH2 TRP A 6 -5.750 3.614 -2.752 1.00 0.00 C ATOM 0 H TRP A 6 -5.128 -3.167 1.331 1.00 0.00 H new ATOM 0 HA TRP A 6 -5.800 -1.920 -1.350 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -5.388 -0.983 1.398 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -4.106 -0.352 0.383 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -7.945 -0.419 0.626 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -8.916 1.590 -0.688 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -3.639 1.292 -1.414 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -7.879 3.680 -2.417 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -3.623 3.285 -2.890 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -5.740 4.481 -3.396 1.00 0.00 H new ATOM 125 N PRO A 7 -3.505 -1.970 -2.209 1.00 0.00 N ATOM 126 CA PRO A 7 -2.191 -2.234 -2.842 1.00 0.00 C ATOM 127 C PRO A 7 -1.119 -1.320 -2.241 1.00 0.00 C ATOM 128 O PRO A 7 -0.981 -0.173 -2.619 1.00 0.00 O ATOM 129 CB PRO A 7 -2.429 -1.902 -4.312 1.00 0.00 C ATOM 130 CG PRO A 7 -3.575 -0.938 -4.314 1.00 0.00 C ATOM 131 CD PRO A 7 -4.414 -1.238 -3.100 1.00 0.00 C ATOM 0 HA PRO A 7 -1.839 -3.255 -2.694 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -1.541 -1.460 -4.765 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -2.667 -2.798 -4.885 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -3.213 0.090 -4.286 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -4.165 -1.044 -5.225 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -4.780 -0.324 -2.633 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -5.288 -1.837 -3.357 1.00 0.00 H new ATOM 139 N TRP A 8 -0.358 -1.822 -1.307 1.00 0.00 N ATOM 140 CA TRP A 8 0.705 -0.986 -0.679 1.00 0.00 C ATOM 141 C TRP A 8 1.470 -1.800 0.364 1.00 0.00 C ATOM 142 O TRP A 8 1.017 -1.975 1.477 1.00 0.00 O ATOM 143 CB TRP A 8 -0.033 0.160 -0.004 1.00 0.00 C ATOM 144 CG TRP A 8 0.943 0.999 0.746 1.00 0.00 C ATOM 145 CD1 TRP A 8 2.246 1.188 0.425 1.00 0.00 C ATOM 146 CD2 TRP A 8 0.703 1.766 1.942 1.00 0.00 C ATOM 147 NE1 TRP A 8 2.816 2.029 1.368 1.00 0.00 N ATOM 148 CE2 TRP A 8 1.897 2.411 2.326 1.00 0.00 C ATOM 149 CE3 TRP A 8 -0.438 1.950 2.715 1.00 0.00 C ATOM 150 CZ2 TRP A 8 1.951 3.222 3.460 1.00 0.00 C ATOM 151 CZ3 TRP A 8 -0.399 2.763 3.860 1.00 0.00 C ATOM 152 CH2 TRP A 8 0.797 3.400 4.233 1.00 0.00 C ATOM 0 H TRP A 8 -0.426 -2.776 -0.951 1.00 0.00 H new ATOM 0 HA TRP A 8 1.430 -0.633 -1.412 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -0.552 0.763 -0.749 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -0.792 -0.230 0.674 1.00 0.00 H new ATOM 0 HD1 TRP A 8 2.755 0.756 -0.424 1.00 0.00 H new ATOM 0 HE1 TRP A 8 3.791 2.328 1.356 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -1.361 1.465 2.433 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 2.874 3.708 3.739 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -1.290 2.899 4.455 1.00 0.00 H new ATOM 0 HH2 TRP A 8 0.826 4.025 5.113 1.00 0.00 H new ATOM 163 N TRP A 9 2.624 -2.300 0.016 1.00 0.00 N ATOM 164 CA TRP A 9 3.416 -3.102 0.988 1.00 0.00 C ATOM 165 C TRP A 9 4.526 -2.243 1.607 1.00 0.00 C ATOM 166 O TRP A 9 5.609 -2.150 1.062 1.00 0.00 O ATOM 167 CB TRP A 9 4.026 -4.235 0.161 1.00 0.00 C ATOM 168 CG TRP A 9 3.491 -5.551 0.619 1.00 0.00 C ATOM 169 CD1 TRP A 9 4.178 -6.718 0.647 1.00 0.00 C ATOM 170 CD2 TRP A 9 2.167 -5.847 1.108 1.00 0.00 C ATOM 171 NE1 TRP A 9 3.343 -7.713 1.132 1.00 0.00 N ATOM 172 CE2 TRP A 9 2.087 -7.220 1.428 1.00 0.00 C ATOM 173 CE3 TRP A 9 1.039 -5.052 1.298 1.00 0.00 C ATOM 174 CZ2 TRP A 9 0.912 -7.784 1.928 1.00 0.00 C ATOM 175 CZ3 TRP A 9 -0.150 -5.606 1.801 1.00 0.00 C ATOM 176 CH2 TRP A 9 -0.213 -6.973 2.115 1.00 0.00 C ATOM 0 H TRP A 9 3.053 -2.187 -0.903 1.00 0.00 H new ATOM 0 HA TRP A 9 2.803 -3.474 1.809 1.00 0.00 H new ATOM 0 HB2 TRP A 9 3.798 -4.089 -0.895 1.00 0.00 H new ATOM 0 HB3 TRP A 9 5.112 -4.222 0.257 1.00 0.00 H new ATOM 0 HD1 TRP A 9 5.205 -6.851 0.342 1.00 0.00 H new ATOM 0 HE1 TRP A 9 3.621 -8.687 1.255 1.00 0.00 H new ATOM 0 HE3 TRP A 9 1.079 -4.000 1.056 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 0.872 -8.836 2.168 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -1.017 -4.979 1.946 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -1.128 -7.398 2.500 1.00 0.00 H new ATOM 187 N PRO A 10 4.226 -1.646 2.731 1.00 0.00 N ATOM 188 CA PRO A 10 5.223 -0.793 3.428 1.00 0.00 C ATOM 189 C PRO A 10 6.360 -1.651 3.993 1.00 0.00 C ATOM 190 O PRO A 10 6.423 -1.909 5.177 1.00 0.00 O ATOM 191 CB PRO A 10 4.417 -0.147 4.552 1.00 0.00 C ATOM 192 CG PRO A 10 3.278 -1.086 4.790 1.00 0.00 C ATOM 193 CD PRO A 10 2.951 -1.705 3.457 1.00 0.00 C ATOM 0 HA PRO A 10 5.694 -0.060 2.773 1.00 0.00 H new ATOM 0 HB2 PRO A 10 5.021 -0.021 5.451 1.00 0.00 H new ATOM 0 HB3 PRO A 10 4.061 0.843 4.266 1.00 0.00 H new ATOM 0 HG2 PRO A 10 3.551 -1.851 5.517 1.00 0.00 H new ATOM 0 HG3 PRO A 10 2.416 -0.556 5.194 1.00 0.00 H new ATOM 0 HD2 PRO A 10 2.598 -2.731 3.566 1.00 0.00 H new ATOM 0 HD3 PRO A 10 2.168 -1.152 2.939 1.00 0.00 H new ATOM 201 N TRP A 11 7.244 -2.109 3.141 1.00 0.00 N ATOM 202 CA TRP A 11 8.378 -2.971 3.614 1.00 0.00 C ATOM 203 C TRP A 11 8.870 -2.521 4.986 1.00 0.00 C ATOM 204 O TRP A 11 8.667 -3.183 5.985 1.00 0.00 O ATOM 205 CB TRP A 11 9.523 -2.864 2.589 1.00 0.00 C ATOM 206 CG TRP A 11 9.224 -1.861 1.537 1.00 0.00 C ATOM 207 CD1 TRP A 11 9.130 -0.536 1.717 1.00 0.00 C ATOM 208 CD2 TRP A 11 8.956 -2.109 0.149 1.00 0.00 C ATOM 209 NE1 TRP A 11 8.842 0.060 0.499 1.00 0.00 N ATOM 210 CE2 TRP A 11 8.722 -0.885 -0.506 1.00 0.00 C ATOM 211 CE3 TRP A 11 8.908 -3.286 -0.582 1.00 0.00 C ATOM 212 CZ2 TRP A 11 8.446 -0.833 -1.872 1.00 0.00 C ATOM 213 CZ3 TRP A 11 8.628 -3.255 -1.959 1.00 0.00 C ATOM 214 CH2 TRP A 11 8.398 -2.028 -2.605 1.00 0.00 C ATOM 0 H TRP A 11 7.232 -1.925 2.138 1.00 0.00 H new ATOM 0 HA TRP A 11 8.037 -4.002 3.703 1.00 0.00 H new ATOM 0 HB2 TRP A 11 10.446 -2.591 3.101 1.00 0.00 H new ATOM 0 HB3 TRP A 11 9.691 -3.837 2.127 1.00 0.00 H new ATOM 0 HD1 TRP A 11 9.258 -0.018 2.656 1.00 0.00 H new ATOM 0 HE1 TRP A 11 8.733 1.065 0.361 1.00 0.00 H new ATOM 0 HE3 TRP A 11 9.087 -4.231 -0.091 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 8.271 0.115 -2.359 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 8.589 -4.176 -2.522 1.00 0.00 H new ATOM 0 HH2 TRP A 11 8.185 -2.005 -3.663 1.00 0.00 H new ATOM 225 N ARG A 12 9.523 -1.402 5.035 1.00 0.00 N ATOM 226 CA ARG A 12 10.047 -0.891 6.331 1.00 0.00 C ATOM 227 C ARG A 12 8.895 -0.579 7.293 1.00 0.00 C ATOM 228 O ARG A 12 7.743 -0.550 6.908 1.00 0.00 O ATOM 229 CB ARG A 12 10.850 0.369 5.961 1.00 0.00 C ATOM 230 CG ARG A 12 9.998 1.641 6.081 1.00 0.00 C ATOM 231 CD ARG A 12 8.969 1.684 4.953 1.00 0.00 C ATOM 232 NE ARG A 12 7.665 1.553 5.644 1.00 0.00 N ATOM 233 CZ ARG A 12 6.562 1.894 5.034 1.00 0.00 C ATOM 234 NH1 ARG A 12 6.475 1.786 3.736 1.00 0.00 N ATOM 235 NH2 ARG A 12 5.549 2.345 5.722 1.00 0.00 N ATOM 0 H ARG A 12 9.720 -0.811 4.227 1.00 0.00 H new ATOM 0 HA ARG A 12 10.671 -1.619 6.850 1.00 0.00 H new ATOM 0 HB2 ARG A 12 11.720 0.451 6.613 1.00 0.00 H new ATOM 0 HB3 ARG A 12 11.224 0.276 4.941 1.00 0.00 H new ATOM 0 HG2 ARG A 12 9.493 1.662 7.047 1.00 0.00 H new ATOM 0 HG3 ARG A 12 10.637 2.523 6.036 1.00 0.00 H new ATOM 0 HD2 ARG A 12 9.031 2.617 4.393 1.00 0.00 H new ATOM 0 HD3 ARG A 12 9.125 0.874 4.241 1.00 0.00 H new ATOM 0 HE ARG A 12 7.629 1.196 6.599 1.00 0.00 H new ATOM 0 HH11 ARG A 12 7.268 1.435 3.199 1.00 0.00 H new ATOM 0 HH12 ARG A 12 5.614 2.052 3.259 1.00 0.00 H new ATOM 0 HH21 ARG A 12 5.619 2.431 6.736 1.00 0.00 H new ATOM 0 HH22 ARG A 12 4.687 2.611 5.246 1.00 0.00 H new ATOM 249 N ARG A 13 9.199 -0.339 8.539 1.00 0.00 N ATOM 250 CA ARG A 13 8.123 -0.025 9.523 1.00 0.00 C ATOM 251 C ARG A 13 7.717 1.447 9.408 1.00 0.00 C ATOM 252 O ARG A 13 8.362 2.219 8.727 1.00 0.00 O ATOM 253 CB ARG A 13 8.745 -0.304 10.892 1.00 0.00 C ATOM 254 CG ARG A 13 7.849 -1.267 11.674 1.00 0.00 C ATOM 255 CD ARG A 13 8.191 -1.190 13.163 1.00 0.00 C ATOM 256 NE ARG A 13 7.207 -0.231 13.735 1.00 0.00 N ATOM 257 CZ ARG A 13 6.429 -0.599 14.715 1.00 0.00 C ATOM 258 NH1 ARG A 13 6.942 -1.120 15.796 1.00 0.00 N ATOM 259 NH2 ARG A 13 5.136 -0.450 14.614 1.00 0.00 N ATOM 0 H ARG A 13 10.146 -0.347 8.919 1.00 0.00 H new ATOM 0 HA ARG A 13 7.223 -0.617 9.356 1.00 0.00 H new ATOM 0 HB2 ARG A 13 9.739 -0.733 10.771 1.00 0.00 H new ATOM 0 HB3 ARG A 13 8.865 0.628 11.445 1.00 0.00 H new ATOM 0 HG2 ARG A 13 6.801 -1.013 11.518 1.00 0.00 H new ATOM 0 HG3 ARG A 13 7.988 -2.285 11.311 1.00 0.00 H new ATOM 0 HD2 ARG A 13 8.111 -2.168 13.638 1.00 0.00 H new ATOM 0 HD3 ARG A 13 9.213 -0.845 13.316 1.00 0.00 H new ATOM 0 HE ARG A 13 7.141 0.715 13.360 1.00 0.00 H new ATOM 0 HH11 ARG A 13 7.952 -1.240 15.875 1.00 0.00 H new ATOM 0 HH12 ARG A 13 6.333 -1.408 16.562 1.00 0.00 H new ATOM 0 HH21 ARG A 13 4.734 -0.046 13.768 1.00 0.00 H new ATOM 0 HH22 ARG A 13 4.528 -0.738 15.381 1.00 0.00 H new HETATM 273 N NH2 A 14 6.664 1.870 10.049 1.00 0.00 N TER 276 NH2 A 14