USER MOD reduce.3.24.130724 H: found=0, std=0, add=136, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 138 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 VAL N :NH3+ 175:sc= -0.532 (180deg=-0.534) USER MOD Single : A 2 LYS NZ :NH3+ -167:sc= -0.0211 (180deg=-0.19) USER MOD Single : A 3 LYS NZ :NH3+ 160:sc= -0.092 (180deg=-0.477) USER MOD Single : A 12 LYS NZ :NH3+ 166:sc= -0.0533 (180deg=-0.334) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -7.416 3.704 5.506 1.00 0.00 N ATOM 2 CA VAL A 1 -7.918 4.572 4.411 1.00 0.00 C ATOM 3 C VAL A 1 -7.789 3.882 3.057 1.00 0.00 C ATOM 4 O VAL A 1 -6.767 3.265 2.756 1.00 0.00 O ATOM 5 CB VAL A 1 -7.163 5.915 4.370 1.00 0.00 C ATOM 6 CG1 VAL A 1 -7.427 6.711 5.638 1.00 0.00 C ATOM 7 CG2 VAL A 1 -5.670 5.687 4.182 1.00 0.00 C ATOM 0 H1 VAL A 1 -7.437 4.230 6.403 1.00 0.00 H new ATOM 0 H2 VAL A 1 -8.019 2.860 5.585 1.00 0.00 H new ATOM 0 H3 VAL A 1 -6.439 3.413 5.298 1.00 0.00 H new ATOM 0 HA VAL A 1 -8.971 4.763 4.615 1.00 0.00 H new ATOM 0 HB VAL A 1 -7.529 6.489 3.519 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -6.887 7.657 5.593 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -8.495 6.908 5.728 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -7.089 6.140 6.503 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -5.156 6.648 4.156 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -5.286 5.092 5.011 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -5.498 5.158 3.245 1.00 0.00 H new ATOM 19 N LYS A 2 -8.838 3.987 2.246 1.00 0.00 N ATOM 20 CA LYS A 2 -8.850 3.371 0.925 1.00 0.00 C ATOM 21 C LYS A 2 -7.908 4.098 -0.029 1.00 0.00 C ATOM 22 O LYS A 2 -8.077 5.289 -0.291 1.00 0.00 O ATOM 23 CB LYS A 2 -10.267 3.383 0.352 1.00 0.00 C ATOM 24 CG LYS A 2 -11.298 2.725 1.254 1.00 0.00 C ATOM 25 CD LYS A 2 -12.679 2.751 0.622 1.00 0.00 C ATOM 26 CE LYS A 2 -13.722 2.113 1.525 1.00 0.00 C ATOM 27 NZ LYS A 2 -13.421 0.681 1.792 1.00 0.00 N ATOM 0 H LYS A 2 -9.691 4.494 2.482 1.00 0.00 H new ATOM 0 HA LYS A 2 -8.508 2.341 1.032 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -10.565 4.415 0.167 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -10.264 2.874 -0.612 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -11.006 1.694 1.453 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -11.325 3.239 2.215 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -12.963 3.782 0.410 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -12.653 2.225 -0.332 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -13.767 2.657 2.469 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -14.705 2.197 1.061 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -14.252 0.225 2.220 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -13.186 0.203 0.899 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -12.614 0.612 2.445 1.00 0.00 H new ATOM 41 N LYS A 3 -6.924 3.372 -0.555 1.00 0.00 N ATOM 42 CA LYS A 3 -5.966 3.948 -1.493 1.00 0.00 C ATOM 43 C LYS A 3 -5.008 2.894 -2.014 1.00 0.00 C ATOM 44 O LYS A 3 -4.544 2.975 -3.152 1.00 0.00 O ATOM 45 CB LYS A 3 -5.195 5.103 -0.852 1.00 0.00 C ATOM 46 CG LYS A 3 -4.380 5.907 -1.852 1.00 0.00 C ATOM 47 CD LYS A 3 -5.265 6.559 -2.903 1.00 0.00 C ATOM 48 CE LYS A 3 -4.436 7.231 -3.985 1.00 0.00 C ATOM 49 NZ LYS A 3 -3.559 6.259 -4.695 1.00 0.00 N ATOM 0 H LYS A 3 -6.770 2.385 -0.347 1.00 0.00 H new ATOM 0 HA LYS A 3 -6.530 4.342 -2.339 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -5.899 5.767 -0.350 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -4.529 4.706 -0.086 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -3.813 6.675 -1.326 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -3.656 5.255 -2.340 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -5.913 5.807 -3.353 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -5.914 7.296 -2.429 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -5.099 7.714 -4.703 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -3.823 8.015 -3.539 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -3.275 6.655 -5.614 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -2.712 6.072 -4.121 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -4.077 5.370 -4.846 1.00 0.00 H new ATOM 63 N PHE A 4 -4.718 1.903 -1.189 1.00 0.00 N ATOM 64 CA PHE A 4 -3.824 0.842 -1.582 1.00 0.00 C ATOM 65 C PHE A 4 -4.322 -0.494 -1.040 1.00 0.00 C ATOM 66 O PHE A 4 -5.135 -0.533 -0.115 1.00 0.00 O ATOM 67 CB PHE A 4 -2.410 1.118 -1.089 1.00 0.00 C ATOM 68 CG PHE A 4 -1.822 2.419 -1.558 1.00 0.00 C ATOM 69 CD1 PHE A 4 -1.096 2.475 -2.737 1.00 0.00 C ATOM 70 CD2 PHE A 4 -1.972 3.577 -0.812 1.00 0.00 C ATOM 71 CE1 PHE A 4 -0.534 3.662 -3.166 1.00 0.00 C ATOM 72 CE2 PHE A 4 -1.413 4.768 -1.238 1.00 0.00 C ATOM 73 CZ PHE A 4 -0.693 4.810 -2.416 1.00 0.00 C ATOM 0 H PHE A 4 -5.092 1.816 -0.244 1.00 0.00 H new ATOM 0 HA PHE A 4 -3.804 0.795 -2.671 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -2.412 1.108 0.001 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -1.762 0.304 -1.414 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -0.968 1.580 -3.328 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -2.531 3.549 0.112 1.00 0.00 H new ATOM 0 HE1 PHE A 4 0.029 3.692 -4.087 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -1.539 5.665 -0.650 1.00 0.00 H new ATOM 0 HZ PHE A 4 -0.255 5.739 -2.750 1.00 0.00 H new ATOM 83 N PRO A 5 -3.852 -1.609 -1.619 1.00 0.00 N ATOM 84 CA PRO A 5 -4.261 -2.958 -1.205 1.00 0.00 C ATOM 85 C PRO A 5 -4.061 -3.205 0.293 1.00 0.00 C ATOM 86 O PRO A 5 -5.003 -3.126 1.082 1.00 0.00 O ATOM 87 CB PRO A 5 -3.335 -3.852 -2.052 1.00 0.00 C ATOM 88 CG PRO A 5 -3.073 -3.040 -3.263 1.00 0.00 C ATOM 89 CD PRO A 5 -2.887 -1.654 -2.734 1.00 0.00 C ATOM 0 HA PRO A 5 -5.324 -3.144 -1.359 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -2.413 -4.089 -1.522 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -3.812 -4.800 -2.301 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -2.186 -3.388 -3.793 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -3.905 -3.091 -3.966 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -1.866 -1.482 -2.395 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -3.103 -0.898 -3.489 1.00 0.00 H new ATOM 97 N TRP A 6 -2.823 -3.480 0.665 1.00 0.00 N ATOM 98 CA TRP A 6 -2.434 -3.724 2.046 1.00 0.00 C ATOM 99 C TRP A 6 -0.938 -3.970 2.066 1.00 0.00 C ATOM 100 O TRP A 6 -0.197 -3.381 2.853 1.00 0.00 O ATOM 101 CB TRP A 6 -3.193 -4.911 2.660 1.00 0.00 C ATOM 102 CG TRP A 6 -2.822 -6.255 2.108 1.00 0.00 C ATOM 103 CD1 TRP A 6 -3.513 -7.008 1.202 1.00 0.00 C ATOM 104 CD2 TRP A 6 -1.678 -7.018 2.472 1.00 0.00 C ATOM 105 NE1 TRP A 6 -2.843 -8.188 0.968 1.00 0.00 N ATOM 106 CE2 TRP A 6 -1.714 -8.217 1.746 1.00 0.00 C ATOM 107 CE3 TRP A 6 -0.625 -6.780 3.342 1.00 0.00 C ATOM 108 CZ2 TRP A 6 -0.724 -9.189 1.873 1.00 0.00 C ATOM 109 CZ3 TRP A 6 0.362 -7.739 3.473 1.00 0.00 C ATOM 110 CH2 TRP A 6 0.305 -8.935 2.743 1.00 0.00 C ATOM 0 H TRP A 6 -2.046 -3.541 0.007 1.00 0.00 H new ATOM 0 HA TRP A 6 -2.689 -2.856 2.653 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -3.019 -4.916 3.736 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -4.262 -4.756 2.511 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -4.445 -6.721 0.739 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -3.138 -8.920 0.322 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -0.577 -5.861 3.908 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -0.765 -10.108 1.307 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 1.188 -7.565 4.147 1.00 0.00 H new ATOM 0 HH2 TRP A 6 1.086 -9.670 2.868 1.00 0.00 H new ATOM 121 N TRP A 7 -0.510 -4.834 1.149 1.00 0.00 N ATOM 122 CA TRP A 7 0.889 -5.165 0.990 1.00 0.00 C ATOM 123 C TRP A 7 1.566 -4.023 0.316 1.00 0.00 C ATOM 124 O TRP A 7 2.755 -3.786 0.502 1.00 0.00 O ATOM 125 CB TRP A 7 1.063 -6.415 0.142 1.00 0.00 C ATOM 126 CG TRP A 7 0.282 -6.327 -1.120 1.00 0.00 C ATOM 127 CD1 TRP A 7 -0.927 -6.867 -1.330 1.00 0.00 C ATOM 128 CD2 TRP A 7 0.627 -5.644 -2.327 1.00 0.00 C ATOM 129 NE1 TRP A 7 -1.373 -6.568 -2.581 1.00 0.00 N ATOM 130 CE2 TRP A 7 -0.438 -5.825 -3.221 1.00 0.00 C ATOM 131 CE3 TRP A 7 1.721 -4.902 -2.741 1.00 0.00 C ATOM 132 CZ2 TRP A 7 -0.444 -5.291 -4.501 1.00 0.00 C ATOM 133 CZ3 TRP A 7 1.713 -4.366 -4.005 1.00 0.00 C ATOM 134 CH2 TRP A 7 0.639 -4.561 -4.876 1.00 0.00 C ATOM 0 H TRP A 7 -1.129 -5.320 0.500 1.00 0.00 H new ATOM 0 HA TRP A 7 1.323 -5.354 1.972 1.00 0.00 H new ATOM 0 HB2 TRP A 7 2.119 -6.555 -0.091 1.00 0.00 H new ATOM 0 HB3 TRP A 7 0.743 -7.289 0.709 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -1.471 -7.457 -0.607 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -2.269 -6.857 -2.974 1.00 0.00 H new ATOM 0 HE3 TRP A 7 2.563 -4.748 -2.083 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -1.275 -5.449 -5.172 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 2.558 -3.779 -4.334 1.00 0.00 H new ATOM 0 HH2 TRP A 7 0.670 -4.125 -5.863 1.00 0.00 H new ATOM 145 N TRP A 8 0.798 -3.323 -0.504 1.00 0.00 N ATOM 146 CA TRP A 8 1.356 -2.222 -1.217 1.00 0.00 C ATOM 147 C TRP A 8 1.653 -1.066 -0.286 1.00 0.00 C ATOM 148 O TRP A 8 2.762 -0.559 -0.293 1.00 0.00 O ATOM 149 CB TRP A 8 0.495 -1.725 -2.381 1.00 0.00 C ATOM 150 CG TRP A 8 1.248 -0.688 -3.112 1.00 0.00 C ATOM 151 CD1 TRP A 8 1.810 0.384 -2.555 1.00 0.00 C ATOM 152 CD2 TRP A 8 1.553 -0.637 -4.487 1.00 0.00 C ATOM 153 NE1 TRP A 8 2.543 1.067 -3.455 1.00 0.00 N ATOM 154 CE2 TRP A 8 2.367 0.487 -4.684 1.00 0.00 C ATOM 155 CE3 TRP A 8 1.227 -1.439 -5.556 1.00 0.00 C ATOM 156 CZ2 TRP A 8 2.867 0.826 -5.931 1.00 0.00 C ATOM 157 CZ3 TRP A 8 1.712 -1.107 -6.808 1.00 0.00 C ATOM 158 CH2 TRP A 8 2.528 0.021 -6.985 1.00 0.00 C ATOM 0 H TRP A 8 -0.190 -3.504 -0.680 1.00 0.00 H new ATOM 0 HA TRP A 8 2.279 -2.607 -1.649 1.00 0.00 H new ATOM 0 HB2 TRP A 8 0.245 -2.551 -3.047 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -0.446 -1.319 -2.010 1.00 0.00 H new ATOM 0 HD1 TRP A 8 1.693 0.668 -1.519 1.00 0.00 H new ATOM 0 HE1 TRP A 8 3.129 1.878 -3.256 1.00 0.00 H new ATOM 0 HE3 TRP A 8 0.604 -2.311 -5.420 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 3.499 1.691 -6.066 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 1.460 -1.723 -7.659 1.00 0.00 H new ATOM 0 HH2 TRP A 8 2.896 0.259 -7.972 1.00 0.00 H new ATOM 169 N PRO A 9 0.664 -0.612 0.502 1.00 0.00 N ATOM 170 CA PRO A 9 0.826 0.510 1.426 1.00 0.00 C ATOM 171 C PRO A 9 2.263 0.587 1.927 1.00 0.00 C ATOM 172 O PRO A 9 2.817 1.659 2.172 1.00 0.00 O ATOM 173 CB PRO A 9 -0.162 0.147 2.526 1.00 0.00 C ATOM 174 CG PRO A 9 -1.284 -0.543 1.803 1.00 0.00 C ATOM 175 CD PRO A 9 -0.697 -1.145 0.537 1.00 0.00 C ATOM 0 HA PRO A 9 0.637 1.493 0.994 1.00 0.00 H new ATOM 0 HB2 PRO A 9 0.293 -0.507 3.270 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -0.514 1.034 3.053 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -1.726 -1.318 2.429 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -2.078 0.163 1.561 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -0.700 -2.234 0.572 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -1.265 -0.853 -0.346 1.00 0.00 H new ATOM 183 N PHE A 10 2.858 -0.587 1.977 1.00 0.00 N ATOM 184 CA PHE A 10 4.248 -0.787 2.325 1.00 0.00 C ATOM 185 C PHE A 10 5.152 -0.093 1.311 1.00 0.00 C ATOM 186 O PHE A 10 5.918 0.811 1.635 1.00 0.00 O ATOM 187 CB PHE A 10 4.507 -2.271 2.191 1.00 0.00 C ATOM 188 CG PHE A 10 3.990 -3.129 3.315 1.00 0.00 C ATOM 189 CD1 PHE A 10 2.737 -2.909 3.870 1.00 0.00 C ATOM 190 CD2 PHE A 10 4.753 -4.182 3.795 1.00 0.00 C ATOM 191 CE1 PHE A 10 2.259 -3.722 4.879 1.00 0.00 C ATOM 192 CE2 PHE A 10 4.281 -4.993 4.808 1.00 0.00 C ATOM 193 CZ PHE A 10 3.032 -4.764 5.349 1.00 0.00 C ATOM 0 H PHE A 10 2.369 -1.458 1.769 1.00 0.00 H new ATOM 0 HA PHE A 10 4.446 -0.397 3.323 1.00 0.00 H new ATOM 0 HB2 PHE A 10 4.059 -2.616 1.259 1.00 0.00 H new ATOM 0 HB3 PHE A 10 5.582 -2.427 2.105 1.00 0.00 H new ATOM 0 HD1 PHE A 10 2.129 -2.093 3.509 1.00 0.00 H new ATOM 0 HD2 PHE A 10 5.728 -4.370 3.372 1.00 0.00 H new ATOM 0 HE1 PHE A 10 1.281 -3.542 5.300 1.00 0.00 H new ATOM 0 HE2 PHE A 10 4.889 -5.806 5.177 1.00 0.00 H new ATOM 0 HZ PHE A 10 2.660 -5.400 6.139 1.00 0.00 H new ATOM 203 N LEU A 11 5.027 -0.584 0.075 1.00 0.00 N ATOM 204 CA LEU A 11 5.771 -0.127 -1.095 1.00 0.00 C ATOM 205 C LEU A 11 5.547 1.363 -1.365 1.00 0.00 C ATOM 206 O LEU A 11 4.940 1.734 -2.370 1.00 0.00 O ATOM 207 CB LEU A 11 5.321 -0.959 -2.313 1.00 0.00 C ATOM 208 CG LEU A 11 5.341 -2.483 -2.096 1.00 0.00 C ATOM 209 CD1 LEU A 11 4.565 -3.215 -3.185 1.00 0.00 C ATOM 210 CD2 LEU A 11 6.774 -2.988 -2.037 1.00 0.00 C ATOM 0 H LEU A 11 4.378 -1.340 -0.143 1.00 0.00 H new ATOM 0 HA LEU A 11 6.837 -0.263 -0.910 1.00 0.00 H new ATOM 0 HB2 LEU A 11 4.310 -0.658 -2.587 1.00 0.00 H new ATOM 0 HB3 LEU A 11 5.966 -0.718 -3.158 1.00 0.00 H new ATOM 0 HG LEU A 11 4.851 -2.690 -1.145 1.00 0.00 H new ATOM 0 HD11 LEU A 11 4.601 -4.288 -2.999 1.00 0.00 H new ATOM 0 HD12 LEU A 11 3.528 -2.881 -3.180 1.00 0.00 H new ATOM 0 HD13 LEU A 11 5.011 -3.000 -4.156 1.00 0.00 H new ATOM 0 HD21 LEU A 11 6.773 -4.067 -1.883 1.00 0.00 H new ATOM 0 HD22 LEU A 11 7.281 -2.755 -2.974 1.00 0.00 H new ATOM 0 HD23 LEU A 11 7.297 -2.504 -1.212 1.00 0.00 H new ATOM 222 N LYS A 12 6.043 2.210 -0.468 1.00 0.00 N ATOM 223 CA LYS A 12 5.899 3.654 -0.613 1.00 0.00 C ATOM 224 C LYS A 12 6.736 4.385 0.435 1.00 0.00 C ATOM 225 O LYS A 12 6.311 5.393 1.001 1.00 0.00 O ATOM 226 CB LYS A 12 4.434 4.050 -0.488 1.00 0.00 C ATOM 227 CG LYS A 12 4.167 5.484 -0.907 1.00 0.00 C ATOM 228 CD LYS A 12 2.707 5.689 -1.243 1.00 0.00 C ATOM 229 CE LYS A 12 1.813 5.455 -0.035 1.00 0.00 C ATOM 230 NZ LYS A 12 2.186 6.331 1.110 1.00 0.00 N ATOM 0 H LYS A 12 6.549 1.920 0.369 1.00 0.00 H new ATOM 0 HA LYS A 12 6.258 3.941 -1.601 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.829 3.380 -1.100 1.00 0.00 H new ATOM 0 HB3 LYS A 12 4.114 3.914 0.545 1.00 0.00 H new ATOM 0 HG2 LYS A 12 4.457 6.161 -0.104 1.00 0.00 H new ATOM 0 HG3 LYS A 12 4.781 5.734 -1.772 1.00 0.00 H new ATOM 0 HD2 LYS A 12 2.558 6.703 -1.615 1.00 0.00 H new ATOM 0 HD3 LYS A 12 2.419 5.010 -2.045 1.00 0.00 H new ATOM 0 HE2 LYS A 12 0.775 5.640 -0.310 1.00 0.00 H new ATOM 0 HE3 LYS A 12 1.881 4.411 0.270 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 1.425 6.319 1.819 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 3.066 5.983 1.541 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 2.328 7.304 0.771 1.00 0.00 H new ATOM 244 N LYS A 13 7.932 3.865 0.691 1.00 0.00 N ATOM 245 CA LYS A 13 8.835 4.459 1.670 1.00 0.00 C ATOM 246 C LYS A 13 9.193 5.887 1.268 1.00 0.00 C ATOM 247 O LYS A 13 9.010 6.796 2.105 1.00 0.00 O ATOM 248 CB LYS A 13 10.101 3.600 1.801 1.00 0.00 C ATOM 249 CG LYS A 13 11.013 3.987 2.960 1.00 0.00 C ATOM 250 CD LYS A 13 11.798 5.256 2.669 1.00 0.00 C ATOM 251 CE LYS A 13 12.716 5.621 3.824 1.00 0.00 C ATOM 252 NZ LYS A 13 13.502 6.854 3.538 1.00 0.00 N ATOM 0 H LYS A 13 8.299 3.031 0.233 1.00 0.00 H new ATOM 0 HA LYS A 13 8.334 4.494 2.637 1.00 0.00 H new ATOM 0 HB2 LYS A 13 9.806 2.557 1.920 1.00 0.00 H new ATOM 0 HB3 LYS A 13 10.667 3.667 0.872 1.00 0.00 H new ATOM 0 HG2 LYS A 13 10.415 4.129 3.860 1.00 0.00 H new ATOM 0 HG3 LYS A 13 11.706 3.171 3.164 1.00 0.00 H new ATOM 0 HD2 LYS A 13 12.388 5.120 1.763 1.00 0.00 H new ATOM 0 HD3 LYS A 13 11.107 6.077 2.479 1.00 0.00 H new ATOM 0 HE2 LYS A 13 12.123 5.769 4.727 1.00 0.00 H new ATOM 0 HE3 LYS A 13 13.397 4.794 4.022 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 14.116 7.070 4.349 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 14.087 6.704 2.691 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 12.852 7.649 3.374 1.00 0.00 H new HETATM 266 N NH2 A 14 9.410 6.167 -0.012 1.00 0.00 N TER 269 NH2 A 14