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+ 136:sc= -1.07 (180deg=-3.63!) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -16.893 0.861 6.518 1.00 0.00 N ATOM 2 CA ILE A 1 -16.641 1.750 5.347 1.00 0.00 C ATOM 3 C ILE A 1 -15.194 1.598 4.870 1.00 0.00 C ATOM 4 O ILE A 1 -14.357 1.048 5.559 1.00 0.00 O ATOM 5 CB ILE A 1 -16.891 3.166 5.862 1.00 0.00 C ATOM 6 CG1 ILE A 1 -16.188 3.349 7.209 1.00 0.00 C ATOM 7 CG2 ILE A 1 -18.395 3.385 6.039 1.00 0.00 C ATOM 8 CD1 ILE A 1 -15.167 4.484 7.102 1.00 0.00 C ATOM 0 H1 ILE A 1 -17.427 1.383 7.242 1.00 0.00 H new ATOM 0 H2 ILE A 1 -17.443 0.033 6.213 1.00 0.00 H new ATOM 0 H3 ILE A 1 -15.985 0.546 6.917 1.00 0.00 H new ATOM 0 HA ILE A 1 -17.282 1.507 4.499 1.00 0.00 H new ATOM 0 HB ILE A 1 -16.500 3.888 5.146 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -16.919 3.575 7.985 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -15.690 2.424 7.500 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -18.575 4.395 6.407 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -18.897 3.253 5.081 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -18.786 2.663 6.756 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -14.666 4.615 8.061 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -14.429 4.239 6.338 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -15.677 5.408 6.830 1.00 0.00 H new ATOM 22 N LEU A 2 -14.894 2.081 3.693 1.00 0.00 N ATOM 23 CA LEU A 2 -13.503 1.964 3.168 1.00 0.00 C ATOM 24 C LEU A 2 -13.067 0.497 3.151 1.00 0.00 C ATOM 25 O LEU A 2 -12.858 -0.100 4.188 1.00 0.00 O ATOM 26 CB LEU A 2 -12.641 2.764 4.143 1.00 0.00 C ATOM 27 CG LEU A 2 -12.849 4.258 3.899 1.00 0.00 C ATOM 28 CD1 LEU A 2 -12.029 5.058 4.912 1.00 0.00 C ATOM 29 CD2 LEU A 2 -12.394 4.609 2.480 1.00 0.00 C ATOM 0 H LEU A 2 -15.553 2.552 3.073 1.00 0.00 H new ATOM 0 HA LEU A 2 -13.416 2.336 2.147 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -12.905 2.512 5.170 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -11.590 2.506 4.012 1.00 0.00 H new ATOM 0 HG LEU A 2 -13.905 4.503 4.013 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -12.177 6.124 4.739 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -12.352 4.806 5.922 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -10.973 4.815 4.798 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -12.542 5.674 2.304 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -11.338 4.365 2.366 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -12.978 4.038 1.759 1.00 0.00 H new ATOM 41 N PRO A 3 -12.947 -0.035 1.967 1.00 0.00 N ATOM 42 CA PRO A 3 -12.534 -1.448 1.807 1.00 0.00 C ATOM 43 C PRO A 3 -11.058 -1.620 2.175 1.00 0.00 C ATOM 44 O PRO A 3 -10.350 -0.663 2.419 1.00 0.00 O ATOM 45 CB PRO A 3 -12.765 -1.726 0.324 1.00 0.00 C ATOM 46 CG PRO A 3 -12.691 -0.386 -0.332 1.00 0.00 C ATOM 47 CD PRO A 3 -13.181 0.620 0.675 1.00 0.00 C ATOM 0 HA PRO A 3 -13.087 -2.131 2.452 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -12.009 -2.403 -0.074 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -13.734 -2.196 0.156 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -11.669 -0.161 -0.637 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -13.305 -0.362 -1.232 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -12.635 1.561 0.599 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -14.236 0.851 0.529 1.00 0.00 H new ATOM 55 N TRP A 4 -10.593 -2.836 2.215 1.00 0.00 N ATOM 56 CA TRP A 4 -9.164 -3.085 2.568 1.00 0.00 C ATOM 57 C TRP A 4 -8.533 -3.996 1.521 1.00 0.00 C ATOM 58 O TRP A 4 -7.884 -4.973 1.835 1.00 0.00 O ATOM 59 CB TRP A 4 -9.187 -3.788 3.928 1.00 0.00 C ATOM 60 CG TRP A 4 -10.293 -3.245 4.778 1.00 0.00 C ATOM 61 CD1 TRP A 4 -11.610 -3.483 4.581 1.00 0.00 C ATOM 62 CD2 TRP A 4 -10.201 -2.386 5.951 1.00 0.00 C ATOM 63 NE1 TRP A 4 -12.334 -2.819 5.557 1.00 0.00 N ATOM 64 CE2 TRP A 4 -11.510 -2.131 6.424 1.00 0.00 C ATOM 65 CE3 TRP A 4 -9.121 -1.809 6.642 1.00 0.00 C ATOM 66 CZ2 TRP A 4 -11.737 -1.332 7.546 1.00 0.00 C ATOM 67 CZ3 TRP A 4 -9.346 -1.005 7.769 1.00 0.00 C ATOM 68 CH2 TRP A 4 -10.651 -0.765 8.221 1.00 0.00 C ATOM 0 H TRP A 4 -11.141 -3.673 2.018 1.00 0.00 H new ATOM 0 HA TRP A 4 -8.585 -2.162 2.604 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -9.321 -4.861 3.788 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -8.231 -3.649 4.432 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -12.028 -4.091 3.792 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -13.351 -2.836 5.626 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -8.111 -1.986 6.303 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -12.745 -1.153 7.891 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -8.508 -0.568 8.292 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -10.818 -0.144 9.089 1.00 0.00 H new ATOM 79 N LYS A 5 -8.744 -3.690 0.279 1.00 0.00 N ATOM 80 CA LYS A 5 -8.190 -4.536 -0.807 1.00 0.00 C ATOM 81 C LYS A 5 -6.962 -3.891 -1.440 1.00 0.00 C ATOM 82 O LYS A 5 -6.301 -4.464 -2.285 1.00 0.00 O ATOM 83 CB LYS A 5 -9.327 -4.617 -1.811 1.00 0.00 C ATOM 84 CG LYS A 5 -10.506 -5.384 -1.203 1.00 0.00 C ATOM 85 CD LYS A 5 -10.005 -6.646 -0.497 1.00 0.00 C ATOM 86 CE LYS A 5 -9.178 -7.486 -1.470 1.00 0.00 C ATOM 87 NZ LYS A 5 -9.071 -8.824 -0.823 1.00 0.00 N ATOM 0 H LYS A 5 -9.282 -2.882 -0.035 1.00 0.00 H new ATOM 0 HA LYS A 5 -7.861 -5.512 -0.450 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -9.643 -3.614 -2.097 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -8.987 -5.115 -2.719 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -11.037 -4.748 -0.495 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -11.217 -5.653 -1.984 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -9.401 -6.375 0.369 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -10.850 -7.227 -0.127 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -9.663 -7.555 -2.444 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -8.194 -7.046 -1.635 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -8.516 -9.460 -1.431 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -8.600 -8.727 0.099 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -10.023 -9.220 -0.685 1.00 0.00 H new ATOM 101 N TRP A 6 -6.665 -2.708 -1.034 1.00 0.00 N ATOM 102 CA TRP A 6 -5.496 -1.986 -1.581 1.00 0.00 C ATOM 103 C TRP A 6 -4.194 -2.707 -1.196 1.00 0.00 C ATOM 104 O TRP A 6 -4.127 -3.352 -0.168 1.00 0.00 O ATOM 105 CB TRP A 6 -5.592 -0.623 -0.922 1.00 0.00 C ATOM 106 CG TRP A 6 -4.414 0.171 -1.287 1.00 0.00 C ATOM 107 CD1 TRP A 6 -3.230 0.082 -0.694 1.00 0.00 C ATOM 108 CD2 TRP A 6 -4.299 1.159 -2.319 1.00 0.00 C ATOM 109 NE1 TRP A 6 -2.361 0.983 -1.295 1.00 0.00 N ATOM 110 CE2 TRP A 6 -2.989 1.677 -2.316 1.00 0.00 C ATOM 111 CE3 TRP A 6 -5.215 1.644 -3.241 1.00 0.00 C ATOM 112 CZ2 TRP A 6 -2.598 2.666 -3.220 1.00 0.00 C ATOM 113 CZ3 TRP A 6 -4.839 2.639 -4.161 1.00 0.00 C ATOM 114 CH2 TRP A 6 -3.529 3.151 -4.148 1.00 0.00 C ATOM 0 H TRP A 6 -7.193 -2.193 -0.329 1.00 0.00 H new ATOM 0 HA TRP A 6 -5.489 -1.925 -2.669 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -6.502 -0.114 -1.241 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -5.651 -0.732 0.161 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -2.983 -0.582 0.121 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -1.388 1.116 -1.021 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -6.223 1.255 -3.252 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -1.590 3.053 -3.204 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -5.556 3.010 -4.878 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -3.241 3.917 -4.853 1.00 0.00 H new ATOM 125 N PRO A 7 -3.212 -2.603 -2.056 1.00 0.00 N ATOM 126 CA PRO A 7 -1.914 -3.283 -1.831 1.00 0.00 C ATOM 127 C PRO A 7 -0.891 -2.407 -1.089 1.00 0.00 C ATOM 128 O PRO A 7 -1.203 -1.356 -0.587 1.00 0.00 O ATOM 129 CB PRO A 7 -1.440 -3.560 -3.255 1.00 0.00 C ATOM 130 CG PRO A 7 -2.110 -2.521 -4.121 1.00 0.00 C ATOM 131 CD PRO A 7 -3.212 -1.863 -3.315 1.00 0.00 C ATOM 0 HA PRO A 7 -2.019 -4.167 -1.202 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -0.355 -3.488 -3.327 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -1.714 -4.567 -3.569 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -1.385 -1.777 -4.450 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -2.521 -2.983 -5.018 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -3.013 -0.803 -3.156 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -4.175 -1.934 -3.821 1.00 0.00 H new ATOM 139 N TRP A 8 0.346 -2.856 -1.042 1.00 0.00 N ATOM 140 CA TRP A 8 1.433 -2.100 -0.367 1.00 0.00 C ATOM 141 C TRP A 8 0.892 -1.221 0.760 1.00 0.00 C ATOM 142 O TRP A 8 0.588 -0.060 0.571 1.00 0.00 O ATOM 143 CB TRP A 8 2.058 -1.273 -1.478 1.00 0.00 C ATOM 144 CG TRP A 8 2.210 -2.132 -2.694 1.00 0.00 C ATOM 145 CD1 TRP A 8 1.446 -2.046 -3.801 1.00 0.00 C ATOM 146 CD2 TRP A 8 3.148 -3.218 -2.929 1.00 0.00 C ATOM 147 NE1 TRP A 8 1.871 -2.994 -4.715 1.00 0.00 N ATOM 148 CE2 TRP A 8 2.919 -3.742 -4.221 1.00 0.00 C ATOM 149 CE3 TRP A 8 4.169 -3.784 -2.153 1.00 0.00 C ATOM 150 CZ2 TRP A 8 3.681 -4.797 -4.727 1.00 0.00 C ATOM 151 CZ3 TRP A 8 4.939 -4.847 -2.656 1.00 0.00 C ATOM 152 CH2 TRP A 8 4.697 -5.350 -3.942 1.00 0.00 C ATOM 0 H TRP A 8 0.645 -3.739 -1.457 1.00 0.00 H new ATOM 0 HA TRP A 8 2.158 -2.757 0.114 1.00 0.00 H new ATOM 0 HB2 TRP A 8 1.432 -0.409 -1.702 1.00 0.00 H new ATOM 0 HB3 TRP A 8 3.029 -0.890 -1.163 1.00 0.00 H new ATOM 0 HD1 TRP A 8 0.634 -1.350 -3.950 1.00 0.00 H new ATOM 0 HE1 TRP A 8 1.460 -3.124 -5.640 1.00 0.00 H new ATOM 0 HE3 TRP A 8 4.365 -3.401 -1.162 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 3.487 -5.183 -5.717 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 5.721 -5.278 -2.049 1.00 0.00 H new ATOM 0 HH2 TRP A 8 5.295 -6.164 -4.326 1.00 0.00 H new ATOM 163 N TRP A 9 0.765 -1.777 1.931 1.00 0.00 N ATOM 164 CA TRP A 9 0.236 -0.989 3.079 1.00 0.00 C ATOM 165 C TRP A 9 0.878 0.403 3.121 1.00 0.00 C ATOM 166 O TRP A 9 2.015 0.574 2.730 1.00 0.00 O ATOM 167 CB TRP A 9 0.596 -1.800 4.321 1.00 0.00 C ATOM 168 CG TRP A 9 0.482 -0.930 5.523 1.00 0.00 C ATOM 169 CD1 TRP A 9 1.435 -0.082 5.948 1.00 0.00 C ATOM 170 CD2 TRP A 9 -0.632 -0.796 6.444 1.00 0.00 C ATOM 171 NE1 TRP A 9 0.987 0.559 7.089 1.00 0.00 N ATOM 172 CE2 TRP A 9 -0.287 0.151 7.434 1.00 0.00 C ATOM 173 CE3 TRP A 9 -1.891 -1.405 6.513 1.00 0.00 C ATOM 174 CZ2 TRP A 9 -1.167 0.482 8.464 1.00 0.00 C ATOM 175 CZ3 TRP A 9 -2.784 -1.077 7.545 1.00 0.00 C ATOM 176 CH2 TRP A 9 -2.422 -0.135 8.521 1.00 0.00 C ATOM 0 H TRP A 9 1.005 -2.745 2.144 1.00 0.00 H new ATOM 0 HA TRP A 9 -0.839 -0.826 3.004 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -0.069 -2.659 4.415 1.00 0.00 H new ATOM 0 HB3 TRP A 9 1.610 -2.190 4.234 1.00 0.00 H new ATOM 0 HD1 TRP A 9 2.394 0.073 5.476 1.00 0.00 H new ATOM 0 HE1 TRP A 9 1.530 1.247 7.611 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -2.177 -2.132 5.767 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -0.883 1.208 9.211 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -3.753 -1.551 7.588 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -3.111 0.113 9.315 1.00 0.00 H new ATOM 187 N PRO A 10 0.112 1.356 3.588 1.00 0.00 N ATOM 188 CA PRO A 10 0.583 2.750 3.681 1.00 0.00 C ATOM 189 C PRO A 10 1.147 3.043 5.077 1.00 0.00 C ATOM 190 O PRO A 10 0.414 3.143 6.041 1.00 0.00 O ATOM 191 CB PRO A 10 -0.699 3.544 3.444 1.00 0.00 C ATOM 192 CG PRO A 10 -1.829 2.632 3.851 1.00 0.00 C ATOM 193 CD PRO A 10 -1.263 1.246 4.071 1.00 0.00 C ATOM 0 HA PRO A 10 1.384 2.987 2.981 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -0.705 4.461 4.033 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -0.790 3.836 2.398 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -2.303 2.998 4.762 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -2.597 2.610 3.078 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -1.297 0.961 5.123 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -1.823 0.492 3.518 1.00 0.00 H new ATOM 201 N TRP A 11 2.438 3.187 5.195 1.00 0.00 N ATOM 202 CA TRP A 11 3.037 3.477 6.517 1.00 0.00 C ATOM 203 C TRP A 11 3.456 4.948 6.580 1.00 0.00 C ATOM 204 O TRP A 11 3.096 5.743 5.735 1.00 0.00 O ATOM 205 CB TRP A 11 4.244 2.553 6.588 1.00 0.00 C ATOM 206 CG TRP A 11 5.112 2.812 5.419 1.00 0.00 C ATOM 207 CD1 TRP A 11 5.917 3.876 5.269 1.00 0.00 C ATOM 208 CD2 TRP A 11 5.255 2.009 4.235 1.00 0.00 C ATOM 209 NE1 TRP A 11 6.569 3.771 4.049 1.00 0.00 N ATOM 210 CE2 TRP A 11 6.186 2.625 3.372 1.00 0.00 C ATOM 211 CE3 TRP A 11 4.664 0.810 3.841 1.00 0.00 C ATOM 212 CZ2 TRP A 11 6.524 2.058 2.144 1.00 0.00 C ATOM 213 CZ3 TRP A 11 4.994 0.229 2.606 1.00 0.00 C ATOM 214 CH2 TRP A 11 5.924 0.852 1.758 1.00 0.00 C ATOM 0 H TRP A 11 3.103 3.115 4.425 1.00 0.00 H new ATOM 0 HA TRP A 11 2.353 3.314 7.349 1.00 0.00 H new ATOM 0 HB2 TRP A 11 4.796 2.723 7.513 1.00 0.00 H new ATOM 0 HB3 TRP A 11 3.922 1.512 6.596 1.00 0.00 H new ATOM 0 HD1 TRP A 11 6.037 4.680 5.980 1.00 0.00 H new ATOM 0 HE1 TRP A 11 7.243 4.450 3.696 1.00 0.00 H new ATOM 0 HE3 TRP A 11 3.949 0.325 4.489 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 7.240 2.543 1.497 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 4.531 -0.700 2.307 1.00 0.00 H new ATOM 0 HH2 TRP A 11 6.177 0.402 0.809 1.00 0.00 H new ATOM 225 N ARG A 12 4.205 5.315 7.576 1.00 0.00 N ATOM 226 CA ARG A 12 4.643 6.735 7.703 1.00 0.00 C ATOM 227 C ARG A 12 5.764 7.042 6.706 1.00 0.00 C ATOM 228 O ARG A 12 6.809 7.543 7.069 1.00 0.00 O ATOM 229 CB ARG A 12 5.157 6.863 9.137 1.00 0.00 C ATOM 230 CG ARG A 12 5.729 8.266 9.353 1.00 0.00 C ATOM 231 CD ARG A 12 4.947 8.970 10.463 1.00 0.00 C ATOM 232 NE ARG A 12 3.515 8.787 10.100 1.00 0.00 N ATOM 233 CZ ARG A 12 2.582 8.958 10.998 1.00 0.00 C ATOM 234 NH1 ARG A 12 2.901 9.273 12.225 1.00 0.00 N ATOM 235 NH2 ARG A 12 1.328 8.816 10.668 1.00 0.00 N ATOM 0 H ARG A 12 4.536 4.693 8.313 1.00 0.00 H new ATOM 0 HA ARG A 12 3.833 7.433 7.492 1.00 0.00 H new ATOM 0 HB2 ARG A 12 4.347 6.677 9.842 1.00 0.00 H new ATOM 0 HB3 ARG A 12 5.925 6.113 9.327 1.00 0.00 H new ATOM 0 HG2 ARG A 12 6.784 8.203 9.620 1.00 0.00 H new ATOM 0 HG3 ARG A 12 5.668 8.841 8.429 1.00 0.00 H new ATOM 0 HD2 ARG A 12 5.166 8.534 11.438 1.00 0.00 H new ATOM 0 HD3 ARG A 12 5.208 10.027 10.521 1.00 0.00 H new ATOM 0 HE ARG A 12 3.261 8.527 9.147 1.00 0.00 H new ATOM 0 HH11 ARG A 12 3.881 9.386 12.484 1.00 0.00 H new ATOM 0 HH12 ARG A 12 2.170 9.406 12.924 1.00 0.00 H new ATOM 0 HH21 ARG A 12 1.077 8.572 9.710 1.00 0.00 H new ATOM 0 HH22 ARG A 12 0.598 8.949 11.368 1.00 0.00 H new ATOM 249 N ARG A 13 5.553 6.750 5.452 1.00 0.00 N ATOM 250 CA ARG A 13 6.608 7.030 4.435 1.00 0.00 C ATOM 251 C ARG A 13 7.972 6.543 4.937 1.00 0.00 C ATOM 252 O ARG A 13 8.089 5.459 5.471 1.00 0.00 O ATOM 253 CB ARG A 13 6.608 8.549 4.277 1.00 0.00 C ATOM 254 CG ARG A 13 7.086 8.916 2.872 1.00 0.00 C ATOM 255 CD ARG A 13 6.205 10.032 2.306 1.00 0.00 C ATOM 256 NE ARG A 13 6.863 11.296 2.740 1.00 0.00 N ATOM 257 CZ ARG A 13 6.138 12.329 3.066 1.00 0.00 C ATOM 258 NH1 ARG A 13 5.702 13.137 2.139 1.00 0.00 N ATOM 259 NH2 ARG A 13 5.851 12.556 4.319 1.00 0.00 N ATOM 0 H ARG A 13 4.698 6.330 5.087 1.00 0.00 H new ATOM 0 HA ARG A 13 6.418 6.520 3.491 1.00 0.00 H new ATOM 0 HB2 ARG A 13 5.606 8.943 4.446 1.00 0.00 H new ATOM 0 HB3 ARG A 13 7.259 9.003 5.024 1.00 0.00 H new ATOM 0 HG2 ARG A 13 8.126 9.241 2.904 1.00 0.00 H new ATOM 0 HG3 ARG A 13 7.045 8.041 2.223 1.00 0.00 H new ATOM 0 HD2 ARG A 13 6.141 9.973 1.219 1.00 0.00 H new ATOM 0 HD3 ARG A 13 5.187 9.965 2.689 1.00 0.00 H new ATOM 0 HE ARG A 13 7.881 11.353 2.782 1.00 0.00 H new ATOM 0 HH11 ARG A 13 5.929 12.960 1.160 1.00 0.00 H new ATOM 0 HH12 ARG A 13 5.135 13.946 2.393 1.00 0.00 H new ATOM 0 HH21 ARG A 13 6.194 11.925 5.043 1.00 0.00 H new ATOM 0 HH22 ARG A 13 5.284 13.364 4.574 1.00 0.00 H new HETATM 273 N NH2 A 14 9.014 7.311 4.787 1.00 0.00 N TER 276 NH2 A 14