USER MOD reduce.3.24.130724 H: found=0, std=0, add=169, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 166 hydrogens (0 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 ARG N :NH3+ -146:sc= 0 (180deg=-0.00699) USER MOD Single : A 9 LYS NZ :NH3+ 162:sc= -0.142 (180deg=-0.532) USER MOD Single : A 12 HIS : no HD1:sc= -0.0595 X(o=-0.059,f=-0.2) USER MOD Single : A 15 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0515) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.008 -3.312 -3.366 1.00 72.42 N ATOM 2 CA ARG A 1 0.687 -2.484 -2.210 1.00 62.01 C ATOM 3 C ARG A 1 1.756 -1.417 -1.993 1.00 11.13 C ATOM 4 O ARG A 1 2.911 -1.730 -1.709 1.00 3.35 O ATOM 5 CB ARG A 1 0.554 -3.350 -0.956 1.00 71.54 C ATOM 6 CG ARG A 1 -0.753 -4.124 -0.887 1.00 3.14 C ATOM 7 CD ARG A 1 -1.933 -3.201 -0.624 1.00 23.52 C ATOM 8 NE ARG A 1 -2.184 -3.027 0.804 1.00 24.13 N ATOM 9 CZ ARG A 1 -2.942 -2.058 1.304 1.00 3.43 C ATOM 10 NH1 ARG A 1 -3.520 -1.180 0.496 1.00 74.41 N ATOM 11 NH2 ARG A 1 -3.123 -1.965 2.615 1.00 3.55 N ATOM 0 H1 ARG A 1 0.129 -3.597 -3.843 1.00 72.42 H new ATOM 0 H2 ARG A 1 1.601 -2.771 -4.027 1.00 72.42 H new ATOM 0 H3 ARG A 1 1.523 -4.160 -3.054 1.00 72.42 H new ATOM 0 HA ARG A 1 -0.264 -1.988 -2.403 1.00 62.01 H new ATOM 0 HB2 ARG A 1 1.386 -4.054 -0.921 1.00 71.54 H new ATOM 0 HB3 ARG A 1 0.637 -2.714 -0.075 1.00 71.54 H new ATOM 0 HG2 ARG A 1 -0.910 -4.660 -1.823 1.00 3.14 H new ATOM 0 HG3 ARG A 1 -0.692 -4.873 -0.098 1.00 3.14 H new ATOM 0 HD2 ARG A 1 -1.742 -2.229 -1.079 1.00 23.52 H new ATOM 0 HD3 ARG A 1 -2.824 -3.607 -1.102 1.00 23.52 H new ATOM 0 HE ARG A 1 -1.754 -3.686 1.453 1.00 24.13 H new ATOM 0 HH11 ARG A 1 -3.383 -1.248 -0.512 1.00 74.41 H new ATOM 0 HH12 ARG A 1 -4.102 -0.437 0.883 1.00 74.41 H new ATOM 0 HH21 ARG A 1 -2.680 -2.638 3.240 1.00 3.55 H new ATOM 0 HH22 ARG A 1 -3.705 -1.220 2.998 1.00 3.55 H new ATOM 25 N GLY A 2 1.361 -0.155 -2.129 1.00 41.52 N ATOM 26 CA GLY A 2 2.297 0.939 -1.945 1.00 12.40 C ATOM 27 C GLY A 2 2.261 1.932 -3.090 1.00 12.11 C ATOM 28 O GLY A 2 1.680 3.011 -2.968 1.00 10.53 O ATOM 0 H GLY A 2 0.410 0.129 -2.363 1.00 41.52 H new ATOM 0 HA2 GLY A 2 2.068 1.456 -1.013 1.00 12.40 H new ATOM 0 HA3 GLY A 2 3.306 0.538 -1.848 1.00 12.40 H new ATOM 32 N LEU A 3 2.884 1.569 -4.205 1.00 71.15 N ATOM 33 CA LEU A 3 2.922 2.437 -5.378 1.00 25.44 C ATOM 34 C LEU A 3 1.604 2.377 -6.143 1.00 2.34 C ATOM 35 O LEU A 3 1.447 1.579 -7.067 1.00 13.15 O ATOM 36 CB LEU A 3 4.077 2.034 -6.297 1.00 2.24 C ATOM 37 CG LEU A 3 5.484 2.338 -5.780 1.00 13.43 C ATOM 38 CD1 LEU A 3 6.489 1.354 -6.357 1.00 41.44 C ATOM 39 CD2 LEU A 3 5.879 3.768 -6.119 1.00 11.33 C ATOM 0 H LEU A 3 3.370 0.680 -4.322 1.00 71.15 H new ATOM 0 HA LEU A 3 3.076 3.461 -5.037 1.00 25.44 H new ATOM 0 HB2 LEU A 3 4.006 0.963 -6.489 1.00 2.24 H new ATOM 0 HB3 LEU A 3 3.946 2.539 -7.254 1.00 2.24 H new ATOM 0 HG LEU A 3 5.483 2.230 -4.695 1.00 13.43 H new ATOM 0 HD11 LEU A 3 7.484 1.586 -5.978 1.00 41.44 H new ATOM 0 HD12 LEU A 3 6.216 0.341 -6.063 1.00 41.44 H new ATOM 0 HD13 LEU A 3 6.488 1.429 -7.444 1.00 41.44 H new ATOM 0 HD21 LEU A 3 6.883 3.967 -5.744 1.00 11.33 H new ATOM 0 HD22 LEU A 3 5.863 3.903 -7.200 1.00 11.33 H new ATOM 0 HD23 LEU A 3 5.175 4.459 -5.656 1.00 11.33 H new ATOM 51 N ARG A 4 0.661 3.229 -5.753 1.00 30.52 N ATOM 52 CA ARG A 4 -0.643 3.274 -6.403 1.00 34.55 C ATOM 53 C ARG A 4 -0.763 4.504 -7.297 1.00 61.11 C ATOM 54 O ARG A 4 -1.269 4.423 -8.416 1.00 73.14 O ATOM 55 CB ARG A 4 -1.759 3.281 -5.355 1.00 65.03 C ATOM 56 CG ARG A 4 -1.910 1.961 -4.618 1.00 32.42 C ATOM 57 CD ARG A 4 -3.266 1.855 -3.938 1.00 33.02 C ATOM 58 NE ARG A 4 -4.364 1.874 -4.900 1.00 53.05 N ATOM 59 CZ ARG A 4 -5.586 1.428 -4.631 1.00 30.33 C ATOM 60 NH1 ARG A 4 -5.864 0.930 -3.434 1.00 14.54 N ATOM 61 NH2 ARG A 4 -6.532 1.479 -5.559 1.00 74.34 N ATOM 0 H ARG A 4 0.776 3.897 -4.991 1.00 30.52 H new ATOM 0 HA ARG A 4 -0.742 2.384 -7.024 1.00 34.55 H new ATOM 0 HB2 ARG A 4 -1.561 4.071 -4.631 1.00 65.03 H new ATOM 0 HB3 ARG A 4 -2.703 3.525 -5.843 1.00 65.03 H new ATOM 0 HG2 ARG A 4 -1.788 1.135 -5.319 1.00 32.42 H new ATOM 0 HG3 ARG A 4 -1.120 1.866 -3.873 1.00 32.42 H new ATOM 0 HD2 ARG A 4 -3.309 0.934 -3.357 1.00 33.02 H new ATOM 0 HD3 ARG A 4 -3.385 2.680 -3.236 1.00 33.02 H new ATOM 0 HE ARG A 4 -4.183 2.251 -5.830 1.00 53.05 H new ATOM 0 HH11 ARG A 4 -5.139 0.889 -2.718 1.00 14.54 H new ATOM 0 HH12 ARG A 4 -6.803 0.588 -3.229 1.00 14.54 H new ATOM 0 HH21 ARG A 4 -6.322 1.861 -6.481 1.00 74.34 H new ATOM 0 HH22 ARG A 4 -7.470 1.136 -5.351 1.00 74.34 H new ATOM 75 N ARG A 5 -0.294 5.642 -6.795 1.00 60.35 N ATOM 76 CA ARG A 5 -0.350 6.889 -7.548 1.00 41.02 C ATOM 77 C ARG A 5 0.953 7.671 -7.403 1.00 74.50 C ATOM 78 O ARG A 5 0.963 8.900 -7.477 1.00 41.05 O ATOM 79 CB ARG A 5 -1.526 7.744 -7.073 1.00 0.12 C ATOM 80 CG ARG A 5 -2.884 7.186 -7.467 1.00 24.32 C ATOM 81 CD ARG A 5 -3.991 7.737 -6.582 1.00 23.41 C ATOM 82 NE ARG A 5 -3.831 7.331 -5.188 1.00 65.32 N ATOM 83 CZ ARG A 5 -4.721 7.596 -4.239 1.00 23.15 C ATOM 84 NH1 ARG A 5 -5.828 8.263 -4.531 1.00 54.13 N ATOM 85 NH2 ARG A 5 -4.504 7.193 -2.993 1.00 42.10 N ATOM 0 H ARG A 5 0.129 5.726 -5.871 1.00 60.35 H new ATOM 0 HA ARG A 5 -0.491 6.643 -8.600 1.00 41.02 H new ATOM 0 HB2 ARG A 5 -1.482 7.837 -5.988 1.00 0.12 H new ATOM 0 HB3 ARG A 5 -1.423 8.749 -7.483 1.00 0.12 H new ATOM 0 HG2 ARG A 5 -3.092 7.433 -8.508 1.00 24.32 H new ATOM 0 HG3 ARG A 5 -2.866 6.099 -7.395 1.00 24.32 H new ATOM 0 HD2 ARG A 5 -3.997 8.825 -6.644 1.00 23.41 H new ATOM 0 HD3 ARG A 5 -4.956 7.391 -6.952 1.00 23.41 H new ATOM 0 HE ARG A 5 -2.990 6.816 -4.929 1.00 65.32 H new ATOM 0 HH11 ARG A 5 -5.999 8.575 -5.487 1.00 54.13 H new ATOM 0 HH12 ARG A 5 -6.510 8.465 -3.800 1.00 54.13 H new ATOM 0 HH21 ARG A 5 -3.653 6.679 -2.764 1.00 42.10 H new ATOM 0 HH22 ARG A 5 -5.188 7.397 -2.265 1.00 42.10 H new ATOM 99 N LEU A 6 2.049 6.950 -7.195 1.00 32.30 N ATOM 100 CA LEU A 6 3.357 7.575 -7.039 1.00 25.04 C ATOM 101 C LEU A 6 4.043 7.749 -8.390 1.00 54.43 C ATOM 102 O LEU A 6 4.797 8.699 -8.597 1.00 62.33 O ATOM 103 CB LEU A 6 4.238 6.735 -6.112 1.00 45.21 C ATOM 104 CG LEU A 6 4.576 7.360 -4.758 1.00 53.30 C ATOM 105 CD1 LEU A 6 5.529 8.532 -4.934 1.00 1.14 C ATOM 106 CD2 LEU A 6 3.307 7.805 -4.045 1.00 70.20 C ATOM 0 H LEU A 6 2.058 5.932 -7.131 1.00 32.30 H new ATOM 0 HA LEU A 6 3.210 8.561 -6.597 1.00 25.04 H new ATOM 0 HB2 LEU A 6 3.739 5.782 -5.935 1.00 45.21 H new ATOM 0 HB3 LEU A 6 5.171 6.515 -6.631 1.00 45.21 H new ATOM 0 HG LEU A 6 5.069 6.606 -4.144 1.00 53.30 H new ATOM 0 HD11 LEU A 6 5.758 8.964 -3.960 1.00 1.14 H new ATOM 0 HD12 LEU A 6 6.450 8.185 -5.403 1.00 1.14 H new ATOM 0 HD13 LEU A 6 5.063 9.288 -5.566 1.00 1.14 H new ATOM 0 HD21 LEU A 6 3.566 8.247 -3.083 1.00 70.20 H new ATOM 0 HD22 LEU A 6 2.786 8.543 -4.655 1.00 70.20 H new ATOM 0 HD23 LEU A 6 2.658 6.944 -3.885 1.00 70.20 H new ATOM 118 N GLY A 7 3.772 6.827 -9.309 1.00 21.23 N ATOM 119 CA GLY A 7 4.369 6.898 -10.630 1.00 34.12 C ATOM 120 C GLY A 7 4.123 8.232 -11.306 1.00 12.11 C ATOM 121 O GLY A 7 4.999 8.759 -11.991 1.00 5.43 O ATOM 0 H GLY A 7 3.150 6.032 -9.162 1.00 21.23 H new ATOM 0 HA2 GLY A 7 5.443 6.727 -10.550 1.00 34.12 H new ATOM 0 HA3 GLY A 7 3.965 6.099 -11.252 1.00 34.12 H new ATOM 125 N ARG A 8 2.927 8.779 -11.115 1.00 75.33 N ATOM 126 CA ARG A 8 2.567 10.058 -11.715 1.00 11.25 C ATOM 127 C ARG A 8 3.185 11.216 -10.936 1.00 14.01 C ATOM 128 O ARG A 8 3.423 12.291 -11.486 1.00 0.52 O ATOM 129 CB ARG A 8 1.046 10.214 -11.761 1.00 12.55 C ATOM 130 CG ARG A 8 0.373 10.023 -10.411 1.00 72.33 C ATOM 131 CD ARG A 8 -0.899 10.848 -10.301 1.00 14.30 C ATOM 132 NE ARG A 8 -1.792 10.634 -11.437 1.00 65.42 N ATOM 133 CZ ARG A 8 -2.502 9.525 -11.614 1.00 54.52 C ATOM 134 NH1 ARG A 8 -2.426 8.537 -10.734 1.00 10.13 N ATOM 135 NH2 ARG A 8 -3.292 9.405 -12.674 1.00 31.43 N ATOM 0 H ARG A 8 2.191 8.356 -10.549 1.00 75.33 H new ATOM 0 HA ARG A 8 2.958 10.077 -12.732 1.00 11.25 H new ATOM 0 HB2 ARG A 8 0.802 11.206 -12.142 1.00 12.55 H new ATOM 0 HB3 ARG A 8 0.636 9.492 -12.467 1.00 12.55 H new ATOM 0 HG2 ARG A 8 0.138 8.969 -10.267 1.00 72.33 H new ATOM 0 HG3 ARG A 8 1.062 10.308 -9.616 1.00 72.33 H new ATOM 0 HD2 ARG A 8 -1.419 10.591 -9.378 1.00 14.30 H new ATOM 0 HD3 ARG A 8 -0.641 11.905 -10.237 1.00 14.30 H new ATOM 0 HE ARG A 8 -1.875 11.376 -12.132 1.00 65.42 H new ATOM 0 HH11 ARG A 8 -1.821 8.627 -9.918 1.00 10.13 H new ATOM 0 HH12 ARG A 8 -2.972 7.687 -10.873 1.00 10.13 H new ATOM 0 HH21 ARG A 8 -3.354 10.164 -13.352 1.00 31.43 H new ATOM 0 HH22 ARG A 8 -3.837 8.554 -12.810 1.00 31.43 H new ATOM 149 N LYS A 9 3.441 10.989 -9.652 1.00 61.31 N ATOM 150 CA LYS A 9 4.032 12.011 -8.797 1.00 15.14 C ATOM 151 C LYS A 9 5.542 12.082 -8.997 1.00 0.32 C ATOM 152 O LYS A 9 6.159 13.124 -8.771 1.00 31.34 O ATOM 153 CB LYS A 9 3.714 11.722 -7.328 1.00 22.13 C ATOM 154 CG LYS A 9 4.468 12.613 -6.356 1.00 14.33 C ATOM 155 CD LYS A 9 4.193 14.084 -6.620 1.00 50.14 C ATOM 156 CE LYS A 9 5.015 14.978 -5.705 1.00 44.10 C ATOM 157 NZ LYS A 9 6.467 14.655 -5.772 1.00 65.31 N ATOM 0 H LYS A 9 3.248 10.105 -9.181 1.00 61.31 H new ATOM 0 HA LYS A 9 3.602 12.974 -9.073 1.00 15.14 H new ATOM 0 HB2 LYS A 9 2.643 11.846 -7.166 1.00 22.13 H new ATOM 0 HB3 LYS A 9 3.951 10.680 -7.112 1.00 22.13 H new ATOM 0 HG2 LYS A 9 4.179 12.365 -5.335 1.00 14.33 H new ATOM 0 HG3 LYS A 9 5.538 12.421 -6.440 1.00 14.33 H new ATOM 0 HD2 LYS A 9 4.422 14.317 -7.660 1.00 50.14 H new ATOM 0 HD3 LYS A 9 3.132 14.289 -6.474 1.00 50.14 H new ATOM 0 HE2 LYS A 9 4.862 16.021 -5.983 1.00 44.10 H new ATOM 0 HE3 LYS A 9 4.665 14.867 -4.679 1.00 44.10 H new ATOM 0 HZ1 LYS A 9 7.018 15.451 -5.392 1.00 65.31 H new ATOM 0 HZ2 LYS A 9 6.659 13.801 -5.210 1.00 65.31 H new ATOM 0 HZ3 LYS A 9 6.740 14.487 -6.761 1.00 65.31 H new ATOM 171 N ILE A 10 6.131 10.970 -9.423 1.00 52.12 N ATOM 172 CA ILE A 10 7.568 10.908 -9.656 1.00 43.42 C ATOM 173 C ILE A 10 7.887 10.978 -11.146 1.00 3.33 C ATOM 174 O ILE A 10 8.473 11.951 -11.620 1.00 70.03 O ATOM 175 CB ILE A 10 8.179 9.621 -9.072 1.00 35.41 C ATOM 176 CG1 ILE A 10 7.760 9.450 -7.610 1.00 63.20 C ATOM 177 CG2 ILE A 10 9.695 9.650 -9.195 1.00 34.11 C ATOM 178 CD1 ILE A 10 8.208 8.139 -7.003 1.00 30.23 C ATOM 0 H ILE A 10 5.635 10.099 -9.614 1.00 52.12 H new ATOM 0 HA ILE A 10 8.006 11.769 -9.152 1.00 43.42 H new ATOM 0 HB ILE A 10 7.805 8.769 -9.640 1.00 35.41 H new ATOM 0 HG12 ILE A 10 8.171 10.272 -7.024 1.00 63.20 H new ATOM 0 HG13 ILE A 10 6.675 9.521 -7.541 1.00 63.20 H new ATOM 0 HG21 ILE A 10 10.112 8.733 -8.778 1.00 34.11 H new ATOM 0 HG22 ILE A 10 9.973 9.729 -10.246 1.00 34.11 H new ATOM 0 HG23 ILE A 10 10.088 10.508 -8.650 1.00 34.11 H new ATOM 0 HD11 ILE A 10 7.877 8.086 -5.966 1.00 30.23 H new ATOM 0 HD12 ILE A 10 7.775 7.311 -7.565 1.00 30.23 H new ATOM 0 HD13 ILE A 10 9.295 8.074 -7.040 1.00 30.23 H new ATOM 190 N ALA A 11 7.496 9.941 -11.878 1.00 63.24 N ATOM 191 CA ALA A 11 7.737 9.886 -13.315 1.00 10.01 C ATOM 192 C ALA A 11 7.017 8.700 -13.947 1.00 64.43 C ATOM 193 O ALA A 11 7.298 7.545 -13.623 1.00 2.35 O ATOM 194 CB ALA A 11 9.230 9.812 -13.597 1.00 62.15 C ATOM 0 H ALA A 11 7.011 9.127 -11.500 1.00 63.24 H new ATOM 0 HA ALA A 11 7.339 10.798 -13.761 1.00 10.01 H new ATOM 0 HB1 ALA A 11 9.395 9.771 -14.674 1.00 62.15 H new ATOM 0 HB2 ALA A 11 9.722 10.694 -13.187 1.00 62.15 H new ATOM 0 HB3 ALA A 11 9.644 8.917 -13.132 1.00 62.15 H new ATOM 200 N HIS A 12 6.088 8.991 -14.851 1.00 75.35 N ATOM 201 CA HIS A 12 5.327 7.947 -15.530 1.00 22.25 C ATOM 202 C HIS A 12 6.260 6.912 -16.152 1.00 1.40 C ATOM 203 O HIS A 12 6.903 7.173 -17.168 1.00 54.22 O ATOM 204 CB HIS A 12 4.432 8.557 -16.608 1.00 13.51 C ATOM 205 CG HIS A 12 3.308 9.381 -16.058 1.00 3.31 C ATOM 206 ND1 HIS A 12 1.995 8.962 -16.063 1.00 72.22 N ATOM 207 CD2 HIS A 12 3.308 10.606 -15.481 1.00 63.04 C ATOM 208 CE1 HIS A 12 1.235 9.894 -15.516 1.00 22.45 C ATOM 209 NE2 HIS A 12 2.008 10.902 -15.154 1.00 21.35 N ATOM 0 H HIS A 12 5.843 9.941 -15.131 1.00 75.35 H new ATOM 0 HA HIS A 12 4.702 7.448 -14.790 1.00 22.25 H new ATOM 0 HB2 HIS A 12 5.040 9.179 -17.264 1.00 13.51 H new ATOM 0 HB3 HIS A 12 4.018 7.756 -17.221 1.00 13.51 H new ATOM 0 HD2 HIS A 12 4.170 11.233 -15.310 1.00 63.04 H new ATOM 0 HE1 HIS A 12 0.164 9.841 -15.387 1.00 22.45 H new ATOM 0 HE2 HIS A 12 1.691 11.761 -14.705 1.00 21.35 H new ATOM 217 N GLY A 13 6.330 5.737 -15.534 1.00 13.10 N ATOM 218 CA GLY A 13 7.187 4.682 -16.041 1.00 62.12 C ATOM 219 C GLY A 13 8.494 4.581 -15.280 1.00 44.24 C ATOM 220 O GLY A 13 9.474 4.031 -15.784 1.00 74.22 O ATOM 0 H GLY A 13 5.808 5.497 -14.691 1.00 13.10 H new ATOM 0 HA2 GLY A 13 6.660 3.730 -15.980 1.00 62.12 H new ATOM 0 HA3 GLY A 13 7.397 4.864 -17.095 1.00 62.12 H new ATOM 224 N VAL A 14 8.512 5.116 -14.063 1.00 71.34 N ATOM 225 CA VAL A 14 9.709 5.084 -13.232 1.00 11.23 C ATOM 226 C VAL A 14 9.673 3.909 -12.262 1.00 23.53 C ATOM 227 O VAL A 14 10.238 3.973 -11.170 1.00 24.53 O ATOM 228 CB VAL A 14 9.871 6.391 -12.432 1.00 64.50 C ATOM 229 CG1 VAL A 14 8.842 6.464 -11.314 1.00 64.03 C ATOM 230 CG2 VAL A 14 11.283 6.503 -11.877 1.00 21.45 C ATOM 0 H VAL A 14 7.711 5.577 -13.631 1.00 71.34 H new ATOM 0 HA VAL A 14 10.559 4.970 -13.905 1.00 11.23 H new ATOM 0 HB VAL A 14 9.701 7.232 -13.104 1.00 64.50 H new ATOM 0 HG11 VAL A 14 8.972 7.394 -10.760 1.00 64.03 H new ATOM 0 HG12 VAL A 14 7.839 6.432 -11.740 1.00 64.03 H new ATOM 0 HG13 VAL A 14 8.977 5.618 -10.640 1.00 64.03 H new ATOM 0 HG21 VAL A 14 11.380 7.432 -11.315 1.00 21.45 H new ATOM 0 HG22 VAL A 14 11.483 5.658 -11.219 1.00 21.45 H new ATOM 0 HG23 VAL A 14 11.998 6.500 -12.699 1.00 21.45 H new ATOM 240 N LYS A 15 9.006 2.834 -12.668 1.00 34.14 N ATOM 241 CA LYS A 15 8.897 1.641 -11.836 1.00 73.02 C ATOM 242 C LYS A 15 10.270 1.190 -11.349 1.00 10.21 C ATOM 243 O LYS A 15 10.397 0.600 -10.276 1.00 75.50 O ATOM 244 CB LYS A 15 8.224 0.510 -12.617 1.00 62.32 C ATOM 245 CG LYS A 15 8.954 0.135 -13.895 1.00 44.13 C ATOM 246 CD LYS A 15 8.237 -0.977 -14.642 1.00 22.22 C ATOM 247 CE LYS A 15 9.081 -1.514 -15.788 1.00 2.42 C ATOM 248 NZ LYS A 15 9.405 -0.453 -16.782 1.00 31.20 N ATOM 0 H LYS A 15 8.532 2.764 -13.569 1.00 34.14 H new ATOM 0 HA LYS A 15 8.286 1.888 -10.968 1.00 73.02 H new ATOM 0 HB2 LYS A 15 8.153 -0.370 -11.977 1.00 62.32 H new ATOM 0 HB3 LYS A 15 7.205 0.807 -12.864 1.00 62.32 H new ATOM 0 HG2 LYS A 15 9.037 1.011 -14.538 1.00 44.13 H new ATOM 0 HG3 LYS A 15 9.969 -0.182 -13.655 1.00 44.13 H new ATOM 0 HD2 LYS A 15 8.001 -1.787 -13.952 1.00 22.22 H new ATOM 0 HD3 LYS A 15 7.290 -0.604 -15.031 1.00 22.22 H new ATOM 0 HE2 LYS A 15 10.005 -1.935 -15.392 1.00 2.42 H new ATOM 0 HE3 LYS A 15 8.547 -2.325 -16.283 1.00 2.42 H new ATOM 0 HZ1 LYS A 15 9.878 -0.880 -17.604 1.00 31.20 H new ATOM 0 HZ2 LYS A 15 8.528 0.013 -17.091 1.00 31.20 H new ATOM 0 HZ3 LYS A 15 10.036 0.250 -16.346 1.00 31.20 H new ATOM 262 N LYS A 16 11.297 1.473 -12.143 1.00 11.50 N ATOM 263 CA LYS A 16 12.662 1.100 -11.792 1.00 11.11 C ATOM 264 C LYS A 16 13.232 2.047 -10.741 1.00 12.04 C ATOM 265 O LYS A 16 12.507 2.860 -10.165 1.00 64.34 O ATOM 266 CB LYS A 16 13.551 1.109 -13.037 1.00 43.03 C ATOM 267 CG LYS A 16 12.914 0.443 -14.245 1.00 21.25 C ATOM 268 CD LYS A 16 13.916 -0.411 -15.004 1.00 32.24 C ATOM 269 CE LYS A 16 14.006 -1.814 -14.422 1.00 52.23 C ATOM 270 NZ LYS A 16 14.751 -2.739 -15.320 1.00 20.41 N ATOM 0 H LYS A 16 11.210 1.960 -13.035 1.00 11.50 H new ATOM 0 HA LYS A 16 12.641 0.093 -11.375 1.00 11.11 H new ATOM 0 HB2 LYS A 16 13.798 2.140 -13.289 1.00 43.03 H new ATOM 0 HB3 LYS A 16 14.489 0.604 -12.807 1.00 43.03 H new ATOM 0 HG2 LYS A 16 12.078 -0.177 -13.921 1.00 21.25 H new ATOM 0 HG3 LYS A 16 12.507 1.205 -14.909 1.00 21.25 H new ATOM 0 HD2 LYS A 16 13.626 -0.469 -16.053 1.00 32.24 H new ATOM 0 HD3 LYS A 16 14.898 0.062 -14.971 1.00 32.24 H new ATOM 0 HE2 LYS A 16 14.500 -1.774 -13.451 1.00 52.23 H new ATOM 0 HE3 LYS A 16 13.002 -2.202 -14.253 1.00 52.23 H new ATOM 0 HZ1 LYS A 16 14.791 -3.685 -14.889 1.00 20.41 H new ATOM 0 HZ2 LYS A 16 14.266 -2.797 -16.238 1.00 20.41 H new ATOM 0 HZ3 LYS A 16 15.718 -2.382 -15.461 1.00 20.41 H new ATOM 284 N TYR A 17 14.533 1.938 -10.496 1.00 33.43 N ATOM 285 CA TYR A 17 15.199 2.784 -9.513 1.00 22.31 C ATOM 286 C TYR A 17 15.843 3.994 -10.183 1.00 14.01 C ATOM 287 O TYR A 17 16.813 4.555 -9.677 1.00 3.23 O ATOM 288 CB TYR A 17 16.259 1.983 -8.755 1.00 23.11 C ATOM 289 CG TYR A 17 17.342 1.416 -9.645 1.00 51.45 C ATOM 290 CD1 TYR A 17 17.214 0.153 -10.210 1.00 55.45 C ATOM 291 CD2 TYR A 17 18.493 2.143 -9.921 1.00 44.32 C ATOM 292 CE1 TYR A 17 18.200 -0.369 -11.024 1.00 43.33 C ATOM 293 CE2 TYR A 17 19.485 1.630 -10.735 1.00 35.30 C ATOM 294 CZ TYR A 17 19.334 0.373 -11.284 1.00 15.41 C ATOM 295 OH TYR A 17 20.319 -0.142 -12.094 1.00 22.21 O ATOM 0 H TYR A 17 15.147 1.272 -10.965 1.00 33.43 H new ATOM 0 HA TYR A 17 14.448 3.139 -8.808 1.00 22.31 H new ATOM 0 HB2 TYR A 17 16.718 2.625 -8.003 1.00 23.11 H new ATOM 0 HB3 TYR A 17 15.773 1.165 -8.223 1.00 23.11 H new ATOM 0 HD1 TYR A 17 16.328 -0.431 -10.009 1.00 55.45 H new ATOM 0 HD2 TYR A 17 18.615 3.127 -9.492 1.00 44.32 H new ATOM 0 HE1 TYR A 17 18.084 -1.353 -11.455 1.00 43.33 H new ATOM 0 HE2 TYR A 17 20.373 2.209 -10.940 1.00 35.30 H new ATOM 0 HH TYR A 17 21.048 0.508 -12.176 1.00 22.21 H new ATOM 305 N GLY A 18 15.293 4.391 -11.326 1.00 54.34 N ATOM 306 CA GLY A 18 15.824 5.533 -12.048 1.00 62.42 C ATOM 307 C GLY A 18 15.460 5.509 -13.519 1.00 54.33 C ATOM 308 O GLY A 18 15.295 4.441 -14.108 1.00 21.11 O ATOM 0 H GLY A 18 14.489 3.942 -11.765 1.00 54.34 H new ATOM 0 HA2 GLY A 18 15.446 6.451 -11.598 1.00 62.42 H new ATOM 0 HA3 GLY A 18 16.909 5.551 -11.946 1.00 62.42 H new TER 312 GLY A 18