USER MOD reduce.3.24.130724 H: found=0, std=0, add=143, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 145 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+ 140:sc= -0.917 (180deg=-2.19!) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -10.051 8.571 -0.817 1.00 0.00 N ATOM 2 CA ILE A 1 -10.310 7.105 -0.894 1.00 0.00 C ATOM 3 C ILE A 1 -9.024 6.322 -0.618 1.00 0.00 C ATOM 4 O ILE A 1 -7.932 6.825 -0.793 1.00 0.00 O ATOM 5 CB ILE A 1 -10.787 6.863 -2.326 1.00 0.00 C ATOM 6 CG1 ILE A 1 -9.842 7.565 -3.302 1.00 0.00 C ATOM 7 CG2 ILE A 1 -12.201 7.421 -2.496 1.00 0.00 C ATOM 8 CD1 ILE A 1 -9.779 6.776 -4.611 1.00 0.00 C ATOM 0 H1 ILE A 1 -10.575 9.056 -1.573 1.00 0.00 H new ATOM 0 H2 ILE A 1 -10.364 8.931 0.107 1.00 0.00 H new ATOM 0 H3 ILE A 1 -9.033 8.750 -0.932 1.00 0.00 H new ATOM 0 HA ILE A 1 -11.044 6.777 -0.157 1.00 0.00 H new ATOM 0 HB ILE A 1 -10.793 5.792 -2.530 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -10.189 8.580 -3.494 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -8.846 7.646 -2.866 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -12.540 7.248 -3.517 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -12.875 6.922 -1.800 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -12.197 8.492 -2.292 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -9.105 7.277 -5.306 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -9.412 5.769 -4.412 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -10.775 6.718 -5.049 1.00 0.00 H new ATOM 22 N LEU A 2 -9.145 5.096 -0.190 1.00 0.00 N ATOM 23 CA LEU A 2 -7.929 4.282 0.096 1.00 0.00 C ATOM 24 C LEU A 2 -8.328 2.931 0.694 1.00 0.00 C ATOM 25 O LEU A 2 -8.661 2.829 1.859 1.00 0.00 O ATOM 26 CB LEU A 2 -7.124 5.102 1.107 1.00 0.00 C ATOM 27 CG LEU A 2 -8.062 5.650 2.183 1.00 0.00 C ATOM 28 CD1 LEU A 2 -7.480 5.355 3.567 1.00 0.00 C ATOM 29 CD2 LEU A 2 -8.208 7.164 2.007 1.00 0.00 C ATOM 0 H LEU A 2 -10.033 4.622 -0.026 1.00 0.00 H new ATOM 0 HA LEU A 2 -7.352 4.073 -0.805 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -6.353 4.481 1.564 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -6.614 5.922 0.602 1.00 0.00 H new ATOM 0 HG LEU A 2 -9.038 5.174 2.090 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -8.149 5.746 4.334 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -7.372 4.278 3.694 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -6.504 5.831 3.660 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -8.876 7.557 2.773 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -7.231 7.637 2.101 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -8.621 7.378 1.021 1.00 0.00 H new ATOM 41 N LYS A 3 -8.294 1.897 -0.097 1.00 0.00 N ATOM 42 CA LYS A 3 -8.671 0.549 0.420 1.00 0.00 C ATOM 43 C LYS A 3 -8.513 -0.505 -0.680 1.00 0.00 C ATOM 44 O LYS A 3 -9.483 -1.030 -1.192 1.00 0.00 O ATOM 45 CB LYS A 3 -10.137 0.679 0.835 1.00 0.00 C ATOM 46 CG LYS A 3 -10.917 1.399 -0.266 1.00 0.00 C ATOM 47 CD LYS A 3 -12.371 0.923 -0.257 1.00 0.00 C ATOM 48 CE LYS A 3 -13.204 1.803 -1.191 1.00 0.00 C ATOM 49 NZ LYS A 3 -13.671 0.888 -2.268 1.00 0.00 N ATOM 0 H LYS A 3 -8.022 1.925 -1.080 1.00 0.00 H new ATOM 0 HA LYS A 3 -8.040 0.235 1.251 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -10.565 -0.308 1.012 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -10.213 1.232 1.771 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -10.875 2.477 -0.110 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -10.464 1.199 -1.237 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -12.426 -0.118 -0.576 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -12.773 0.967 0.755 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -14.045 2.253 -0.663 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -12.609 2.620 -1.598 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -14.250 1.420 -2.949 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -12.849 0.480 -2.757 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -14.241 0.124 -1.852 1.00 0.00 H new ATOM 63 N LYS A 4 -7.302 -0.818 -1.046 1.00 0.00 N ATOM 64 CA LYS A 4 -7.083 -1.838 -2.111 1.00 0.00 C ATOM 65 C LYS A 4 -5.990 -2.809 -1.687 1.00 0.00 C ATOM 66 O LYS A 4 -4.919 -2.856 -2.260 1.00 0.00 O ATOM 67 CB LYS A 4 -6.649 -1.043 -3.336 1.00 0.00 C ATOM 68 CG LYS A 4 -7.772 -1.040 -4.374 1.00 0.00 C ATOM 69 CD LYS A 4 -7.230 -0.536 -5.713 1.00 0.00 C ATOM 70 CE LYS A 4 -7.322 -1.652 -6.755 1.00 0.00 C ATOM 71 NZ LYS A 4 -5.938 -2.189 -6.867 1.00 0.00 N ATOM 0 H LYS A 4 -6.453 -0.412 -0.654 1.00 0.00 H new ATOM 0 HA LYS A 4 -7.976 -2.431 -2.308 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -6.403 -0.021 -3.049 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -5.747 -1.480 -3.764 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -8.177 -2.045 -4.489 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -8.590 -0.403 -4.038 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -7.800 0.332 -6.044 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -6.195 -0.214 -5.600 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -8.022 -2.427 -6.443 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -7.676 -1.270 -7.713 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -5.920 -2.960 -7.565 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -5.295 -1.431 -7.172 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -5.631 -2.552 -5.942 1.00 0.00 H new ATOM 85 N TRP A 5 -6.262 -3.582 -0.684 1.00 0.00 N ATOM 86 CA TRP A 5 -5.257 -4.568 -0.192 1.00 0.00 C ATOM 87 C TRP A 5 -3.906 -3.880 0.034 1.00 0.00 C ATOM 88 O TRP A 5 -3.188 -3.601 -0.905 1.00 0.00 O ATOM 89 CB TRP A 5 -5.149 -5.611 -1.302 1.00 0.00 C ATOM 90 CG TRP A 5 -6.209 -6.648 -1.116 1.00 0.00 C ATOM 91 CD1 TRP A 5 -7.257 -6.849 -1.946 1.00 0.00 C ATOM 92 CD2 TRP A 5 -6.340 -7.627 -0.045 1.00 0.00 C ATOM 93 NE1 TRP A 5 -8.025 -7.889 -1.453 1.00 0.00 N ATOM 94 CE2 TRP A 5 -7.500 -8.403 -0.283 1.00 0.00 C ATOM 95 CE3 TRP A 5 -5.572 -7.915 1.096 1.00 0.00 C ATOM 96 CZ2 TRP A 5 -7.884 -9.427 0.582 1.00 0.00 C ATOM 97 CZ3 TRP A 5 -5.956 -8.945 1.970 1.00 0.00 C ATOM 98 CH2 TRP A 5 -7.110 -9.699 1.713 1.00 0.00 C ATOM 0 H TRP A 5 -7.145 -3.578 -0.174 1.00 0.00 H new ATOM 0 HA TRP A 5 -5.548 -5.014 0.759 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -5.259 -5.134 -2.276 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -4.163 -6.076 -1.284 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -7.461 -6.289 -2.847 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -8.875 -8.234 -1.899 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -4.681 -7.341 1.302 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -8.773 -10.006 0.379 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -5.359 -9.158 2.845 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -7.400 -10.490 2.389 1.00 0.00 H new ATOM 109 N PRO A 6 -3.607 -3.634 1.279 1.00 0.00 N ATOM 110 CA PRO A 6 -2.329 -2.971 1.635 1.00 0.00 C ATOM 111 C PRO A 6 -1.155 -3.926 1.416 1.00 0.00 C ATOM 112 O PRO A 6 -0.689 -4.576 2.330 1.00 0.00 O ATOM 113 CB PRO A 6 -2.498 -2.639 3.114 1.00 0.00 C ATOM 114 CG PRO A 6 -3.508 -3.620 3.618 1.00 0.00 C ATOM 115 CD PRO A 6 -4.418 -3.944 2.461 1.00 0.00 C ATOM 0 HA PRO A 6 -2.118 -2.090 1.030 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -1.554 -2.734 3.650 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -2.841 -1.614 3.252 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -3.020 -4.521 3.989 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -4.074 -3.199 4.449 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -4.723 -4.990 2.473 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -5.329 -3.346 2.489 1.00 0.00 H new ATOM 123 N TRP A 7 -0.675 -4.012 0.207 1.00 0.00 N ATOM 124 CA TRP A 7 0.469 -4.923 -0.081 1.00 0.00 C ATOM 125 C TRP A 7 1.626 -4.135 -0.688 1.00 0.00 C ATOM 126 O TRP A 7 2.106 -4.435 -1.763 1.00 0.00 O ATOM 127 CB TRP A 7 -0.070 -5.935 -1.085 1.00 0.00 C ATOM 128 CG TRP A 7 -0.257 -7.258 -0.413 1.00 0.00 C ATOM 129 CD1 TRP A 7 -1.450 -7.797 -0.077 1.00 0.00 C ATOM 130 CD2 TRP A 7 0.758 -8.213 0.012 1.00 0.00 C ATOM 131 NE1 TRP A 7 -1.233 -9.023 0.525 1.00 0.00 N ATOM 132 CE2 TRP A 7 0.113 -9.324 0.602 1.00 0.00 C ATOM 133 CE3 TRP A 7 2.163 -8.224 -0.061 1.00 0.00 C ATOM 134 CZ2 TRP A 7 0.833 -10.408 1.104 1.00 0.00 C ATOM 135 CZ3 TRP A 7 2.892 -9.313 0.444 1.00 0.00 C ATOM 136 CH2 TRP A 7 2.228 -10.403 1.025 1.00 0.00 C ATOM 0 H TRP A 7 -1.026 -3.490 -0.596 1.00 0.00 H new ATOM 0 HA TRP A 7 0.848 -5.407 0.820 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -1.018 -5.587 -1.494 1.00 0.00 H new ATOM 0 HB3 TRP A 7 0.621 -6.035 -1.922 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -2.415 -7.344 -0.250 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -1.976 -9.631 0.870 1.00 0.00 H new ATOM 0 HE3 TRP A 7 2.684 -7.390 -0.508 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 0.316 -11.245 1.550 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 3.970 -9.311 0.385 1.00 0.00 H new ATOM 0 HH2 TRP A 7 2.794 -11.238 1.411 1.00 0.00 H new ATOM 147 N TRP A 8 2.078 -3.131 0.000 1.00 0.00 N ATOM 148 CA TRP A 8 3.208 -2.313 -0.520 1.00 0.00 C ATOM 149 C TRP A 8 4.059 -1.790 0.639 1.00 0.00 C ATOM 150 O TRP A 8 3.645 -0.912 1.370 1.00 0.00 O ATOM 151 CB TRP A 8 2.550 -1.155 -1.270 1.00 0.00 C ATOM 152 CG TRP A 8 3.525 -0.582 -2.245 1.00 0.00 C ATOM 153 CD1 TRP A 8 4.160 0.603 -2.101 1.00 0.00 C ATOM 154 CD2 TRP A 8 3.990 -1.146 -3.504 1.00 0.00 C ATOM 155 NE1 TRP A 8 4.982 0.806 -3.195 1.00 0.00 N ATOM 156 CE2 TRP A 8 4.913 -0.246 -4.088 1.00 0.00 C ATOM 157 CE3 TRP A 8 3.702 -2.339 -4.192 1.00 0.00 C ATOM 158 CZ2 TRP A 8 5.528 -0.519 -5.311 1.00 0.00 C ATOM 159 CZ3 TRP A 8 4.319 -2.617 -5.422 1.00 0.00 C ATOM 160 CH2 TRP A 8 5.230 -1.709 -5.980 1.00 0.00 C ATOM 0 H TRP A 8 1.713 -2.837 0.906 1.00 0.00 H new ATOM 0 HA TRP A 8 3.871 -2.889 -1.165 1.00 0.00 H new ATOM 0 HB2 TRP A 8 1.659 -1.504 -1.792 1.00 0.00 H new ATOM 0 HB3 TRP A 8 2.228 -0.387 -0.567 1.00 0.00 H new ATOM 0 HD1 TRP A 8 4.044 1.280 -1.268 1.00 0.00 H new ATOM 0 HE1 TRP A 8 5.567 1.631 -3.326 1.00 0.00 H new ATOM 0 HE3 TRP A 8 3.002 -3.045 -3.771 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 6.229 0.184 -5.737 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 4.091 -3.536 -5.942 1.00 0.00 H new ATOM 0 HH2 TRP A 8 5.701 -1.929 -6.926 1.00 0.00 H new ATOM 171 N PRO A 9 5.224 -2.361 0.770 1.00 0.00 N ATOM 172 CA PRO A 9 6.155 -1.969 1.847 1.00 0.00 C ATOM 173 C PRO A 9 7.035 -0.803 1.397 1.00 0.00 C ATOM 174 O PRO A 9 8.180 -0.688 1.786 1.00 0.00 O ATOM 175 CB PRO A 9 6.985 -3.227 2.056 1.00 0.00 C ATOM 176 CG PRO A 9 6.926 -3.978 0.754 1.00 0.00 C ATOM 177 CD PRO A 9 5.782 -3.420 -0.065 1.00 0.00 C ATOM 0 HA PRO A 9 5.653 -1.632 2.754 1.00 0.00 H new ATOM 0 HB2 PRO A 9 8.013 -2.978 2.317 1.00 0.00 H new ATOM 0 HB3 PRO A 9 6.585 -3.828 2.873 1.00 0.00 H new ATOM 0 HG2 PRO A 9 7.866 -3.874 0.213 1.00 0.00 H new ATOM 0 HG3 PRO A 9 6.779 -5.043 0.936 1.00 0.00 H new ATOM 0 HD2 PRO A 9 6.130 -3.030 -1.022 1.00 0.00 H new ATOM 0 HD3 PRO A 9 5.039 -4.187 -0.285 1.00 0.00 H new ATOM 185 N TRP A 10 6.506 0.058 0.580 1.00 0.00 N ATOM 186 CA TRP A 10 7.298 1.216 0.096 1.00 0.00 C ATOM 187 C TRP A 10 6.794 2.511 0.735 1.00 0.00 C ATOM 188 O TRP A 10 7.488 3.152 1.499 1.00 0.00 O ATOM 189 CB TRP A 10 7.067 1.234 -1.412 1.00 0.00 C ATOM 190 CG TRP A 10 8.380 1.278 -2.118 1.00 0.00 C ATOM 191 CD1 TRP A 10 9.236 2.324 -2.129 1.00 0.00 C ATOM 192 CD2 TRP A 10 8.995 0.237 -2.915 1.00 0.00 C ATOM 193 NE1 TRP A 10 10.342 1.985 -2.889 1.00 0.00 N ATOM 194 CE2 TRP A 10 10.239 0.703 -3.396 1.00 0.00 C ATOM 195 CE3 TRP A 10 8.588 -1.057 -3.261 1.00 0.00 C ATOM 196 CZ2 TRP A 10 11.056 -0.094 -4.198 1.00 0.00 C ATOM 197 CZ3 TRP A 10 9.405 -1.867 -4.068 1.00 0.00 C ATOM 198 CH2 TRP A 10 10.638 -1.385 -4.537 1.00 0.00 C ATOM 0 H TRP A 10 5.551 0.009 0.224 1.00 0.00 H new ATOM 0 HA TRP A 10 8.355 1.135 0.351 1.00 0.00 H new ATOM 0 HB2 TRP A 10 6.509 0.348 -1.715 1.00 0.00 H new ATOM 0 HB3 TRP A 10 6.465 2.100 -1.688 1.00 0.00 H new ATOM 0 HD1 TRP A 10 9.082 3.268 -1.628 1.00 0.00 H new ATOM 0 HE1 TRP A 10 11.135 2.605 -3.055 1.00 0.00 H new ATOM 0 HE3 TRP A 10 7.641 -1.435 -2.906 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 12.003 0.283 -4.554 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 9.083 -2.864 -4.329 1.00 0.00 H new ATOM 0 HH2 TRP A 10 11.262 -2.010 -5.158 1.00 0.00 H new ATOM 209 N ARG A 11 5.589 2.895 0.427 1.00 0.00 N ATOM 210 CA ARG A 11 5.026 4.140 1.006 1.00 0.00 C ATOM 211 C ARG A 11 3.695 3.839 1.694 1.00 0.00 C ATOM 212 O ARG A 11 2.655 4.328 1.306 1.00 0.00 O ATOM 213 CB ARG A 11 4.815 5.094 -0.177 1.00 0.00 C ATOM 214 CG ARG A 11 4.507 4.311 -1.458 1.00 0.00 C ATOM 215 CD ARG A 11 3.722 5.202 -2.426 1.00 0.00 C ATOM 216 NE ARG A 11 4.232 4.842 -3.778 1.00 0.00 N ATOM 217 CZ ARG A 11 3.460 4.208 -4.618 1.00 0.00 C ATOM 218 NH1 ARG A 11 2.853 3.114 -4.247 1.00 0.00 N ATOM 219 NH2 ARG A 11 3.296 4.668 -5.828 1.00 0.00 N ATOM 0 H ARG A 11 4.966 2.394 -0.207 1.00 0.00 H new ATOM 0 HA ARG A 11 5.688 4.576 1.754 1.00 0.00 H new ATOM 0 HB2 ARG A 11 3.995 5.778 0.043 1.00 0.00 H new ATOM 0 HB3 ARG A 11 5.707 5.703 -0.323 1.00 0.00 H new ATOM 0 HG2 ARG A 11 5.434 3.977 -1.925 1.00 0.00 H new ATOM 0 HG3 ARG A 11 3.930 3.417 -1.221 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.650 5.022 -2.347 1.00 0.00 H new ATOM 0 HD3 ARG A 11 3.884 6.258 -2.211 1.00 0.00 H new ATOM 0 HE ARG A 11 5.184 5.091 -4.047 1.00 0.00 H new ATOM 0 HH11 ARG A 11 2.982 2.755 -3.301 1.00 0.00 H new ATOM 0 HH12 ARG A 11 2.250 2.618 -4.903 1.00 0.00 H new ATOM 0 HH21 ARG A 11 3.771 5.523 -6.117 1.00 0.00 H new ATOM 0 HH22 ARG A 11 2.693 4.173 -6.485 1.00 0.00 H new ATOM 233 N ARG A 12 3.730 3.031 2.714 1.00 0.00 N ATOM 234 CA ARG A 12 2.475 2.685 3.439 1.00 0.00 C ATOM 235 C ARG A 12 2.133 3.779 4.454 1.00 0.00 C ATOM 236 O ARG A 12 2.641 3.797 5.557 1.00 0.00 O ATOM 237 CB ARG A 12 2.781 1.368 4.153 1.00 0.00 C ATOM 238 CG ARG A 12 1.471 0.704 4.584 1.00 0.00 C ATOM 239 CD ARG A 12 1.726 -0.191 5.798 1.00 0.00 C ATOM 240 NE ARG A 12 1.480 -1.577 5.310 1.00 0.00 N ATOM 241 CZ ARG A 12 1.033 -2.487 6.133 1.00 0.00 C ATOM 242 NH1 ARG A 12 -0.014 -2.242 6.873 1.00 0.00 N ATOM 243 NH2 ARG A 12 1.634 -3.643 6.215 1.00 0.00 N ATOM 0 H ARG A 12 4.576 2.593 3.079 1.00 0.00 H new ATOM 0 HA ARG A 12 1.621 2.596 2.768 1.00 0.00 H new ATOM 0 HB2 ARG A 12 3.337 0.704 3.491 1.00 0.00 H new ATOM 0 HB3 ARG A 12 3.411 1.552 5.023 1.00 0.00 H new ATOM 0 HG2 ARG A 12 0.729 1.464 4.829 1.00 0.00 H new ATOM 0 HG3 ARG A 12 1.063 0.114 3.763 1.00 0.00 H new ATOM 0 HD2 ARG A 12 2.746 -0.077 6.166 1.00 0.00 H new ATOM 0 HD3 ARG A 12 1.059 0.062 6.622 1.00 0.00 H new ATOM 0 HE ARG A 12 1.660 -1.815 4.335 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -0.484 -1.339 6.809 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -0.362 -2.954 7.515 1.00 0.00 H new ATOM 0 HH21 ARG A 12 2.452 -3.835 5.637 1.00 0.00 H new ATOM 0 HH22 ARG A 12 1.286 -4.354 6.858 1.00 0.00 H new ATOM 257 N LYS A 13 1.275 4.692 4.089 1.00 0.00 N ATOM 258 CA LYS A 13 0.901 5.783 5.031 1.00 0.00 C ATOM 259 C LYS A 13 -0.611 5.766 5.283 1.00 0.00 C ATOM 260 O LYS A 13 -1.151 4.786 5.758 1.00 0.00 O ATOM 261 CB LYS A 13 1.325 7.072 4.326 1.00 0.00 C ATOM 262 CG LYS A 13 2.746 6.914 3.783 1.00 0.00 C ATOM 263 CD LYS A 13 3.528 8.210 4.010 1.00 0.00 C ATOM 264 CE LYS A 13 4.228 8.620 2.713 1.00 0.00 C ATOM 265 NZ LYS A 13 5.005 9.841 3.065 1.00 0.00 N ATOM 0 H LYS A 13 0.817 4.729 3.178 1.00 0.00 H new ATOM 0 HA LYS A 13 1.381 5.679 6.004 1.00 0.00 H new ATOM 0 HB2 LYS A 13 0.636 7.297 3.512 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.281 7.910 5.021 1.00 0.00 H new ATOM 0 HG2 LYS A 13 3.246 6.083 4.281 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.716 6.677 2.720 1.00 0.00 H new ATOM 0 HD2 LYS A 13 2.853 9.001 4.337 1.00 0.00 H new ATOM 0 HD3 LYS A 13 4.263 8.069 4.803 1.00 0.00 H new ATOM 0 HE2 LYS A 13 4.882 7.827 2.349 1.00 0.00 H new ATOM 0 HE3 LYS A 13 3.506 8.826 1.923 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 5.514 10.183 2.225 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 4.356 10.581 3.401 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 5.689 9.613 3.815 1.00 0.00 H new HETATM 279 N NH2 A 14 -1.326 6.817 4.986 1.00 0.00 N TER 282 NH2 A 14