USER MOD reduce.3.24.130724 H: found=0, std=0, add=135, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 133 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 VAL N :NH3+ 175:sc= -0.47 (180deg=-0.487) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 CYS SG : rot 45:sc= 0.138 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 1.518 -0.118 -0.292 1.00 1.22 N ATOM 2 CA VAL A 1 2.200 -0.203 -1.578 1.00 21.24 C ATOM 3 C VAL A 1 1.308 -0.851 -2.631 1.00 1.41 C ATOM 4 O VAL A 1 1.343 -0.477 -3.803 1.00 32.11 O ATOM 5 CB VAL A 1 3.510 -1.006 -1.466 1.00 72.11 C ATOM 6 CG1 VAL A 1 3.239 -2.395 -0.908 1.00 1.25 C ATOM 7 CG2 VAL A 1 4.199 -1.092 -2.820 1.00 14.13 C ATOM 0 H1 VAL A 1 2.175 0.248 0.426 1.00 1.22 H new ATOM 0 H2 VAL A 1 0.702 0.522 -0.373 1.00 1.22 H new ATOM 0 H3 VAL A 1 1.189 -1.064 -0.010 1.00 1.22 H new ATOM 0 HA VAL A 1 2.433 0.818 -1.881 1.00 21.24 H new ATOM 0 HB VAL A 1 4.176 -0.487 -0.777 1.00 72.11 H new ATOM 0 HG11 VAL A 1 4.176 -2.947 -0.836 1.00 1.25 H new ATOM 0 HG12 VAL A 1 2.792 -2.308 0.082 1.00 1.25 H new ATOM 0 HG13 VAL A 1 2.555 -2.926 -1.570 1.00 1.25 H new ATOM 0 HG21 VAL A 1 5.123 -1.663 -2.723 1.00 14.13 H new ATOM 0 HG22 VAL A 1 3.540 -1.587 -3.533 1.00 14.13 H new ATOM 0 HG23 VAL A 1 4.429 -0.088 -3.176 1.00 14.13 H new ATOM 17 N ALA A 2 0.509 -1.823 -2.205 1.00 20.32 N ATOM 18 CA ALA A 2 -0.395 -2.521 -3.111 1.00 23.54 C ATOM 19 C ALA A 2 -1.837 -2.433 -2.623 1.00 61.41 C ATOM 20 O ALA A 2 -2.158 -2.882 -1.523 1.00 15.14 O ATOM 21 CB ALA A 2 0.026 -3.976 -3.259 1.00 5.01 C ATOM 0 H ALA A 2 0.469 -2.145 -1.238 1.00 20.32 H new ATOM 0 HA ALA A 2 -0.339 -2.037 -4.086 1.00 23.54 H new ATOM 0 HB1 ALA A 2 -0.658 -4.485 -3.938 1.00 5.01 H new ATOM 0 HB2 ALA A 2 1.038 -4.023 -3.660 1.00 5.01 H new ATOM 0 HB3 ALA A 2 -0.001 -4.463 -2.284 1.00 5.01 H new ATOM 27 N ARG A 3 -2.701 -1.852 -3.449 1.00 32.34 N ATOM 28 CA ARG A 3 -4.109 -1.704 -3.100 1.00 11.10 C ATOM 29 C ARG A 3 -4.710 -3.043 -2.684 1.00 32.22 C ATOM 30 O ARG A 3 -5.631 -3.096 -1.870 1.00 11.22 O ATOM 31 CB ARG A 3 -4.891 -1.127 -4.282 1.00 21.04 C ATOM 32 CG ARG A 3 -5.178 -2.142 -5.376 1.00 34.34 C ATOM 33 CD ARG A 3 -3.919 -2.500 -6.149 1.00 4.32 C ATOM 34 NE ARG A 3 -4.193 -2.735 -7.564 1.00 11.22 N ATOM 35 CZ ARG A 3 -4.490 -1.768 -8.425 1.00 74.32 C ATOM 36 NH1 ARG A 3 -4.551 -0.508 -8.018 1.00 23.12 N ATOM 37 NH2 ARG A 3 -4.727 -2.062 -9.697 1.00 55.44 N ATOM 0 H ARG A 3 -2.451 -1.476 -4.364 1.00 32.34 H new ATOM 0 HA ARG A 3 -4.178 -1.017 -2.257 1.00 11.10 H new ATOM 0 HB2 ARG A 3 -5.835 -0.721 -3.919 1.00 21.04 H new ATOM 0 HB3 ARG A 3 -4.329 -0.296 -4.708 1.00 21.04 H new ATOM 0 HG2 ARG A 3 -5.604 -3.043 -4.935 1.00 34.34 H new ATOM 0 HG3 ARG A 3 -5.924 -1.739 -6.061 1.00 34.34 H new ATOM 0 HD2 ARG A 3 -3.191 -1.694 -6.050 1.00 4.32 H new ATOM 0 HD3 ARG A 3 -3.468 -3.392 -5.714 1.00 4.32 H new ATOM 0 HE ARG A 3 -4.154 -3.694 -7.910 1.00 11.22 H new ATOM 0 HH11 ARG A 3 -4.370 -0.278 -7.041 1.00 23.12 H new ATOM 0 HH12 ARG A 3 -4.779 0.232 -8.682 1.00 23.12 H new ATOM 0 HH21 ARG A 3 -4.681 -3.031 -10.014 1.00 55.44 H new ATOM 0 HH22 ARG A 3 -4.955 -1.319 -10.358 1.00 55.44 H new ATOM 51 N GLY A 4 -4.182 -4.125 -3.249 1.00 51.43 N ATOM 52 CA GLY A 4 -4.679 -5.449 -2.925 1.00 52.03 C ATOM 53 C GLY A 4 -3.664 -6.280 -2.166 1.00 1.41 C ATOM 54 O GLY A 4 -2.729 -6.820 -2.756 1.00 64.30 O ATOM 0 H GLY A 4 -3.419 -4.108 -3.925 1.00 51.43 H new ATOM 0 HA2 GLY A 4 -5.587 -5.357 -2.329 1.00 52.03 H new ATOM 0 HA3 GLY A 4 -4.952 -5.966 -3.845 1.00 52.03 H new ATOM 58 N TRP A 5 -3.847 -6.380 -0.854 1.00 64.24 N ATOM 59 CA TRP A 5 -2.937 -7.150 -0.013 1.00 12.21 C ATOM 60 C TRP A 5 -3.685 -8.248 0.735 1.00 14.53 C ATOM 61 O TRP A 5 -3.671 -9.410 0.330 1.00 53.02 O ATOM 62 CB TRP A 5 -2.228 -6.230 0.982 1.00 52.50 C ATOM 63 CG TRP A 5 -0.978 -5.612 0.433 1.00 62.02 C ATOM 64 CD1 TRP A 5 -0.593 -4.306 0.541 1.00 23.22 C ATOM 65 CD2 TRP A 5 0.050 -6.275 -0.312 1.00 13.02 C ATOM 66 NE1 TRP A 5 0.612 -4.118 -0.091 1.00 45.54 N ATOM 67 CE2 TRP A 5 1.028 -5.310 -0.622 1.00 20.01 C ATOM 68 CE3 TRP A 5 0.240 -7.590 -0.745 1.00 52.10 C ATOM 69 CZ2 TRP A 5 2.176 -5.621 -1.346 1.00 2.53 C ATOM 70 CZ3 TRP A 5 1.380 -7.896 -1.463 1.00 73.35 C ATOM 71 CH2 TRP A 5 2.336 -6.916 -1.757 1.00 44.34 C ATOM 0 H TRP A 5 -4.616 -5.938 -0.350 1.00 64.24 H new ATOM 0 HA TRP A 5 -2.193 -7.618 -0.658 1.00 12.21 H new ATOM 0 HB2 TRP A 5 -2.913 -5.438 1.286 1.00 52.50 H new ATOM 0 HB3 TRP A 5 -1.980 -6.798 1.878 1.00 52.50 H new ATOM 0 HD1 TRP A 5 -1.153 -3.535 1.049 1.00 23.22 H new ATOM 0 HE1 TRP A 5 1.116 -3.233 -0.155 1.00 45.54 H new ATOM 0 HE3 TRP A 5 -0.491 -8.353 -0.522 1.00 52.10 H new ATOM 0 HZ2 TRP A 5 2.914 -4.867 -1.575 1.00 2.53 H new ATOM 0 HZ3 TRP A 5 1.537 -8.909 -1.804 1.00 73.35 H new ATOM 0 HH2 TRP A 5 3.217 -7.188 -2.319 1.00 44.34 H new ATOM 82 N LYS A 6 -4.339 -7.872 1.830 1.00 61.14 N ATOM 83 CA LYS A 6 -5.095 -8.824 2.634 1.00 22.44 C ATOM 84 C LYS A 6 -5.613 -9.973 1.775 1.00 64.13 C ATOM 85 O LYS A 6 -5.345 -11.141 2.057 1.00 62.24 O ATOM 86 CB LYS A 6 -6.266 -8.123 3.326 1.00 50.43 C ATOM 87 CG LYS A 6 -6.818 -6.945 2.541 1.00 33.12 C ATOM 88 CD LYS A 6 -6.269 -5.625 3.056 1.00 34.22 C ATOM 89 CE LYS A 6 -7.221 -4.975 4.049 1.00 22.54 C ATOM 90 NZ LYS A 6 -7.352 -3.511 3.815 1.00 2.31 N ATOM 0 H LYS A 6 -4.360 -6.914 2.180 1.00 61.14 H new ATOM 0 HA LYS A 6 -4.426 -9.233 3.391 1.00 22.44 H new ATOM 0 HB2 LYS A 6 -7.065 -8.846 3.491 1.00 50.43 H new ATOM 0 HB3 LYS A 6 -5.942 -7.776 4.307 1.00 50.43 H new ATOM 0 HG2 LYS A 6 -6.565 -7.059 1.487 1.00 33.12 H new ATOM 0 HG3 LYS A 6 -7.906 -6.939 2.609 1.00 33.12 H new ATOM 0 HD2 LYS A 6 -5.303 -5.793 3.533 1.00 34.22 H new ATOM 0 HD3 LYS A 6 -6.098 -4.949 2.218 1.00 34.22 H new ATOM 0 HE2 LYS A 6 -8.202 -5.444 3.972 1.00 22.54 H new ATOM 0 HE3 LYS A 6 -6.863 -5.150 5.063 1.00 22.54 H new ATOM 0 HZ1 LYS A 6 -8.009 -3.105 4.512 1.00 2.31 H new ATOM 0 HZ2 LYS A 6 -6.421 -3.059 3.913 1.00 2.31 H new ATOM 0 HZ3 LYS A 6 -7.718 -3.344 2.856 1.00 2.31 H new ATOM 104 N ARG A 7 -6.353 -9.633 0.725 1.00 35.41 N ATOM 105 CA ARG A 7 -6.908 -10.637 -0.176 1.00 10.24 C ATOM 106 C ARG A 7 -5.849 -11.131 -1.157 1.00 53.43 C ATOM 107 O ARG A 7 -5.324 -12.236 -1.018 1.00 14.45 O ATOM 108 CB ARG A 7 -8.101 -10.062 -0.942 1.00 3.22 C ATOM 109 CG ARG A 7 -8.676 -11.014 -1.978 1.00 24.15 C ATOM 110 CD ARG A 7 -8.667 -10.397 -3.367 1.00 54.23 C ATOM 111 NE ARG A 7 -9.913 -9.693 -3.661 1.00 2.22 N ATOM 112 CZ ARG A 7 -11.032 -10.304 -4.033 1.00 51.42 C ATOM 113 NH1 ARG A 7 -11.062 -11.623 -4.156 1.00 64.43 N ATOM 114 NH2 ARG A 7 -12.125 -9.594 -4.283 1.00 12.03 N ATOM 0 H ARG A 7 -6.582 -8.671 0.477 1.00 35.41 H new ATOM 0 HA ARG A 7 -7.245 -11.482 0.424 1.00 10.24 H new ATOM 0 HB2 ARG A 7 -8.884 -9.796 -0.232 1.00 3.22 H new ATOM 0 HB3 ARG A 7 -7.794 -9.141 -1.438 1.00 3.22 H new ATOM 0 HG2 ARG A 7 -8.098 -11.938 -1.985 1.00 24.15 H new ATOM 0 HG3 ARG A 7 -9.697 -11.279 -1.703 1.00 24.15 H new ATOM 0 HD2 ARG A 7 -7.830 -9.703 -3.450 1.00 54.23 H new ATOM 0 HD3 ARG A 7 -8.508 -11.179 -4.110 1.00 54.23 H new ATOM 0 HE ARG A 7 -9.924 -8.677 -3.576 1.00 2.22 H new ATOM 0 HH11 ARG A 7 -10.224 -12.172 -3.965 1.00 64.43 H new ATOM 0 HH12 ARG A 7 -11.923 -12.089 -4.442 1.00 64.43 H new ATOM 0 HH21 ARG A 7 -12.106 -8.578 -4.190 1.00 12.03 H new ATOM 0 HH22 ARG A 7 -12.984 -10.064 -4.569 1.00 12.03 H new ATOM 128 N LYS A 8 -5.540 -10.305 -2.151 1.00 55.32 N ATOM 129 CA LYS A 8 -4.544 -10.655 -3.157 1.00 34.54 C ATOM 130 C LYS A 8 -3.135 -10.572 -2.579 1.00 32.45 C ATOM 131 O LYS A 8 -2.690 -9.505 -2.154 1.00 73.21 O ATOM 132 CB LYS A 8 -4.665 -9.729 -4.369 1.00 33.32 C ATOM 133 CG LYS A 8 -5.772 -10.127 -5.330 1.00 14.42 C ATOM 134 CD LYS A 8 -5.218 -10.508 -6.692 1.00 50.22 C ATOM 135 CE LYS A 8 -4.476 -11.834 -6.641 1.00 23.34 C ATOM 136 NZ LYS A 8 -4.893 -12.746 -7.742 1.00 24.44 N ATOM 0 H LYS A 8 -5.966 -9.387 -2.281 1.00 55.32 H new ATOM 0 HA LYS A 8 -4.729 -11.682 -3.473 1.00 34.54 H new ATOM 0 HB2 LYS A 8 -4.845 -8.712 -4.022 1.00 33.32 H new ATOM 0 HB3 LYS A 8 -3.716 -9.720 -4.905 1.00 33.32 H new ATOM 0 HG2 LYS A 8 -6.330 -10.966 -4.916 1.00 14.42 H new ATOM 0 HG3 LYS A 8 -6.474 -9.300 -5.440 1.00 14.42 H new ATOM 0 HD2 LYS A 8 -6.034 -10.574 -7.412 1.00 50.22 H new ATOM 0 HD3 LYS A 8 -4.545 -9.726 -7.044 1.00 50.22 H new ATOM 0 HE2 LYS A 8 -3.403 -11.653 -6.707 1.00 23.34 H new ATOM 0 HE3 LYS A 8 -4.660 -12.316 -5.681 1.00 23.34 H new ATOM 0 HZ1 LYS A 8 -4.364 -13.639 -7.672 1.00 24.44 H new ATOM 0 HZ2 LYS A 8 -5.912 -12.940 -7.665 1.00 24.44 H new ATOM 0 HZ3 LYS A 8 -4.694 -12.297 -8.659 1.00 24.44 H new ATOM 150 N CYS A 9 -2.438 -11.703 -2.567 1.00 12.05 N ATOM 151 CA CYS A 9 -1.079 -11.757 -2.041 1.00 65.41 C ATOM 152 C CYS A 9 -0.087 -12.138 -3.136 1.00 53.41 C ATOM 153 O CYS A 9 0.433 -13.253 -3.176 1.00 44.44 O ATOM 154 CB CYS A 9 -0.994 -12.760 -0.889 1.00 74.25 C ATOM 155 SG CYS A 9 -2.313 -12.589 0.336 1.00 61.51 S ATOM 0 H CYS A 9 -2.791 -12.594 -2.915 1.00 12.05 H new ATOM 0 HA CYS A 9 -0.821 -10.765 -1.669 1.00 65.41 H new ATOM 0 HB2 CYS A 9 -1.021 -13.770 -1.298 1.00 74.25 H new ATOM 0 HB3 CYS A 9 -0.032 -12.644 -0.390 1.00 74.25 H new ATOM 0 HG CYS A 9 -3.454 -12.454 -0.271 1.00 61.51 H new ATOM 161 N PRO A 10 0.180 -11.191 -4.048 1.00 12.44 N ATOM 162 CA PRO A 10 1.109 -11.403 -5.161 1.00 64.30 C ATOM 163 C PRO A 10 2.558 -11.502 -4.696 1.00 21.52 C ATOM 164 O PRO A 10 3.289 -12.410 -5.095 1.00 75.34 O ATOM 165 CB PRO A 10 0.911 -10.160 -6.031 1.00 40.32 C ATOM 166 CG PRO A 10 0.417 -9.115 -5.091 1.00 41.43 C ATOM 167 CD PRO A 10 -0.405 -9.839 -4.061 1.00 65.12 C ATOM 0 HA PRO A 10 0.913 -12.340 -5.682 1.00 64.30 H new ATOM 0 HB2 PRO A 10 1.844 -9.856 -6.506 1.00 40.32 H new ATOM 0 HB3 PRO A 10 0.193 -10.346 -6.829 1.00 40.32 H new ATOM 0 HG2 PRO A 10 1.248 -8.585 -4.625 1.00 41.43 H new ATOM 0 HG3 PRO A 10 -0.182 -8.370 -5.615 1.00 41.43 H new ATOM 0 HD2 PRO A 10 -0.336 -9.362 -3.084 1.00 65.12 H new ATOM 0 HD3 PRO A 10 -1.461 -9.860 -4.332 1.00 65.12 H new ATOM 175 N LEU A 11 2.968 -10.564 -3.849 1.00 62.34 N ATOM 176 CA LEU A 11 4.331 -10.546 -3.329 1.00 31.42 C ATOM 177 C LEU A 11 4.340 -10.761 -1.819 1.00 13.34 C ATOM 178 O LEU A 11 4.625 -11.858 -1.338 1.00 52.14 O ATOM 179 CB LEU A 11 5.011 -9.220 -3.671 1.00 42.31 C ATOM 180 CG LEU A 11 4.165 -8.214 -4.452 1.00 42.51 C ATOM 181 CD1 LEU A 11 4.770 -6.821 -4.359 1.00 63.40 C ATOM 182 CD2 LEU A 11 4.032 -8.643 -5.906 1.00 23.21 C ATOM 0 H LEU A 11 2.376 -9.806 -3.508 1.00 62.34 H new ATOM 0 HA LEU A 11 4.883 -11.361 -3.797 1.00 31.42 H new ATOM 0 HB2 LEU A 11 5.333 -8.750 -2.742 1.00 42.31 H new ATOM 0 HB3 LEU A 11 5.910 -9.434 -4.249 1.00 42.31 H new ATOM 0 HG LEU A 11 3.169 -8.186 -4.010 1.00 42.51 H new ATOM 0 HD11 LEU A 11 4.154 -6.119 -4.921 1.00 63.40 H new ATOM 0 HD12 LEU A 11 4.812 -6.512 -3.315 1.00 63.40 H new ATOM 0 HD13 LEU A 11 5.778 -6.833 -4.775 1.00 63.40 H new ATOM 0 HD21 LEU A 11 3.427 -7.915 -6.446 1.00 23.21 H new ATOM 0 HD22 LEU A 11 5.021 -8.701 -6.360 1.00 23.21 H new ATOM 0 HD23 LEU A 11 3.553 -9.621 -5.954 1.00 23.21 H new ATOM 194 N PHE A 12 4.024 -9.706 -1.075 1.00 14.13 N ATOM 195 CA PHE A 12 3.994 -9.779 0.381 1.00 12.34 C ATOM 196 C PHE A 12 2.618 -9.393 0.917 1.00 31.52 C ATOM 197 O PHE A 12 2.368 -8.233 1.239 1.00 13.23 O ATOM 198 CB PHE A 12 5.062 -8.862 0.981 1.00 0.10 C ATOM 199 CG PHE A 12 5.601 -7.853 0.008 1.00 63.14 C ATOM 200 CD1 PHE A 12 4.955 -6.643 -0.186 1.00 10.02 C ATOM 201 CD2 PHE A 12 6.754 -8.115 -0.715 1.00 24.44 C ATOM 202 CE1 PHE A 12 5.449 -5.712 -1.081 1.00 33.35 C ATOM 203 CE2 PHE A 12 7.253 -7.189 -1.610 1.00 40.53 C ATOM 204 CZ PHE A 12 6.599 -5.986 -1.794 1.00 72.15 C ATOM 0 H PHE A 12 3.785 -8.791 -1.456 1.00 14.13 H new ATOM 0 HA PHE A 12 4.203 -10.808 0.672 1.00 12.34 H new ATOM 0 HB2 PHE A 12 4.640 -8.338 1.839 1.00 0.10 H new ATOM 0 HB3 PHE A 12 5.885 -9.472 1.353 1.00 0.10 H new ATOM 0 HD1 PHE A 12 4.054 -6.424 0.369 1.00 10.02 H new ATOM 0 HD2 PHE A 12 7.268 -9.055 -0.577 1.00 24.44 H new ATOM 0 HE1 PHE A 12 4.936 -4.772 -1.222 1.00 33.35 H new ATOM 0 HE2 PHE A 12 8.154 -7.405 -2.166 1.00 40.53 H new ATOM 0 HZ PHE A 12 6.987 -5.261 -2.494 1.00 72.15 H new ATOM 214 N GLY A 13 1.728 -10.377 1.009 1.00 62.40 N ATOM 215 CA GLY A 13 0.389 -10.122 1.505 1.00 35.30 C ATOM 216 C GLY A 13 0.253 -10.417 2.986 1.00 75.44 C ATOM 217 O GLY A 13 -0.837 -10.314 3.550 1.00 41.02 O ATOM 0 H GLY A 13 1.911 -11.346 0.749 1.00 62.40 H new ATOM 0 HA2 GLY A 13 0.129 -9.080 1.320 1.00 35.30 H new ATOM 0 HA3 GLY A 13 -0.323 -10.732 0.949 1.00 35.30 H new ATOM 221 N LYS A 14 1.361 -10.788 3.618 1.00 71.04 N ATOM 222 CA LYS A 14 1.362 -11.100 5.042 1.00 62.11 C ATOM 223 C LYS A 14 1.290 -9.826 5.878 1.00 32.41 C ATOM 224 O LYS A 14 0.681 -9.808 6.947 1.00 54.33 O ATOM 225 CB LYS A 14 2.618 -11.894 5.410 1.00 52.20 C ATOM 226 CG LYS A 14 3.909 -11.236 4.953 1.00 34.50 C ATOM 227 CD LYS A 14 4.629 -12.083 3.917 1.00 52.44 C ATOM 228 CE LYS A 14 5.050 -13.427 4.490 1.00 70.03 C ATOM 229 NZ LYS A 14 6.335 -13.901 3.906 1.00 42.05 N ATOM 0 H LYS A 14 2.271 -10.880 3.166 1.00 71.04 H new ATOM 0 HA LYS A 14 0.481 -11.705 5.257 1.00 62.11 H new ATOM 0 HB2 LYS A 14 2.650 -12.026 6.491 1.00 52.20 H new ATOM 0 HB3 LYS A 14 2.551 -12.889 4.969 1.00 52.20 H new ATOM 0 HG2 LYS A 14 3.690 -10.254 4.533 1.00 34.50 H new ATOM 0 HG3 LYS A 14 4.561 -11.077 5.812 1.00 34.50 H new ATOM 0 HD2 LYS A 14 3.977 -12.241 3.058 1.00 52.44 H new ATOM 0 HD3 LYS A 14 5.508 -11.549 3.556 1.00 52.44 H new ATOM 0 HE2 LYS A 14 5.151 -13.345 5.572 1.00 70.03 H new ATOM 0 HE3 LYS A 14 4.270 -14.164 4.298 1.00 70.03 H new ATOM 0 HZ1 LYS A 14 6.587 -14.820 4.322 1.00 42.05 H new ATOM 0 HZ2 LYS A 14 6.231 -14.004 2.876 1.00 42.05 H new ATOM 0 HZ3 LYS A 14 7.085 -13.210 4.111 1.00 42.05 H new ATOM 243 N GLY A 15 1.915 -8.762 5.383 1.00 32.30 N ATOM 244 CA GLY A 15 1.908 -7.499 6.097 1.00 14.11 C ATOM 245 C GLY A 15 1.290 -6.378 5.286 1.00 55.25 C ATOM 246 O GLY A 15 0.662 -5.475 5.838 1.00 43.02 O ATOM 0 H GLY A 15 2.426 -8.752 4.500 1.00 32.30 H new ATOM 0 HA2 GLY A 15 1.356 -7.616 7.030 1.00 14.11 H new ATOM 0 HA3 GLY A 15 2.930 -7.230 6.363 1.00 14.11 H new ATOM 250 N GLY A 16 1.468 -6.434 3.969 1.00 2.11 N ATOM 251 CA GLY A 16 0.919 -5.408 3.102 1.00 72.45 C ATOM 252 C GLY A 16 1.286 -4.009 3.553 1.00 3.12 C ATOM 253 O GLY A 16 2.382 -3.525 3.268 1.00 33.22 O ATOM 0 H GLY A 16 1.983 -7.172 3.488 1.00 2.11 H new ATOM 0 HA2 GLY A 16 1.280 -5.565 2.085 1.00 72.45 H new ATOM 0 HA3 GLY A 16 -0.166 -5.504 3.073 1.00 72.45 H new TER 257 GLY A 16