USER MOD reduce.3.24.130724 H: found=0, std=0, add=132, rem=0, adj=3 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 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 166:sc= 0 (180deg=-0.05) USER MOD Single : A 10 CYS SG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ -108:sc= -0.511 (180deg=-2.21!) USER MOD ----------------------------------------------------------------- ATOM 16 N VAL A 2 3.078 -2.083 -1.167 1.00 31.44 N ATOM 17 CA VAL A 2 3.855 -3.189 -1.710 1.00 5.12 C ATOM 18 C VAL A 2 5.340 -3.019 -1.406 1.00 43.21 C ATOM 19 O VAL A 2 6.105 -3.982 -1.438 1.00 2.13 O ATOM 20 CB VAL A 2 3.666 -3.315 -3.233 1.00 71.12 C ATOM 21 CG1 VAL A 2 4.916 -3.888 -3.882 1.00 41.43 C ATOM 22 CG2 VAL A 2 2.450 -4.172 -3.550 1.00 61.10 C ATOM 0 HA VAL A 2 3.490 -4.097 -1.230 1.00 5.12 H new ATOM 0 HB VAL A 2 3.497 -2.319 -3.643 1.00 71.12 H new ATOM 0 HG11 VAL A 2 4.763 -3.969 -4.958 1.00 41.43 H new ATOM 0 HG12 VAL A 2 5.762 -3.230 -3.685 1.00 41.43 H new ATOM 0 HG13 VAL A 2 5.120 -4.876 -3.469 1.00 41.43 H new ATOM 0 HG21 VAL A 2 2.332 -4.250 -4.631 1.00 61.10 H new ATOM 0 HG22 VAL A 2 2.586 -5.167 -3.127 1.00 61.10 H new ATOM 0 HG23 VAL A 2 1.560 -3.713 -3.120 1.00 61.10 H new ATOM 32 N ALA A 3 5.740 -1.786 -1.111 1.00 64.32 N ATOM 33 CA ALA A 3 7.132 -1.489 -0.799 1.00 61.40 C ATOM 34 C ALA A 3 7.665 -2.425 0.280 1.00 34.53 C ATOM 35 O ALA A 3 8.786 -2.923 0.186 1.00 3.31 O ATOM 36 CB ALA A 3 7.277 -0.040 -0.361 1.00 41.32 C ATOM 0 H ALA A 3 5.119 -0.977 -1.082 1.00 64.32 H new ATOM 0 HA ALA A 3 7.722 -1.645 -1.702 1.00 61.40 H new ATOM 0 HB1 ALA A 3 8.322 0.168 -0.131 1.00 41.32 H new ATOM 0 HB2 ALA A 3 6.944 0.618 -1.164 1.00 41.32 H new ATOM 0 HB3 ALA A 3 6.669 0.134 0.526 1.00 41.32 H new ATOM 42 N ARG A 4 6.853 -2.661 1.306 1.00 75.12 N ATOM 43 CA ARG A 4 7.244 -3.537 2.404 1.00 14.11 C ATOM 44 C ARG A 4 7.558 -4.940 1.895 1.00 23.33 C ATOM 45 O ARG A 4 8.215 -5.726 2.577 1.00 35.14 O ATOM 46 CB ARG A 4 6.132 -3.600 3.454 1.00 11.41 C ATOM 47 CG ARG A 4 6.360 -4.661 4.518 1.00 65.13 C ATOM 48 CD ARG A 4 5.672 -5.969 4.157 1.00 73.31 C ATOM 49 NE ARG A 4 4.720 -6.388 5.183 1.00 4.31 N ATOM 50 CZ ARG A 4 4.023 -7.517 5.121 1.00 22.14 C ATOM 51 NH1 ARG A 4 4.171 -8.335 4.089 1.00 32.43 N1+ ATOM 52 NH2 ARG A 4 3.176 -7.829 6.094 1.00 44.43 N1+ ATOM 0 H ARG A 4 5.921 -2.258 1.399 1.00 75.12 H new ATOM 0 HA ARG A 4 8.144 -3.126 2.861 1.00 14.11 H new ATOM 0 HB2 ARG A 4 6.044 -2.627 3.936 1.00 11.41 H new ATOM 0 HB3 ARG A 4 5.183 -3.796 2.955 1.00 11.41 H new ATOM 0 HG2 ARG A 4 7.430 -4.833 4.639 1.00 65.13 H new ATOM 0 HG3 ARG A 4 5.984 -4.303 5.477 1.00 65.13 H new ATOM 0 HD2 ARG A 4 5.153 -5.855 3.205 1.00 73.31 H new ATOM 0 HD3 ARG A 4 6.422 -6.747 4.019 1.00 73.31 H new ATOM 0 HE ARG A 4 4.583 -5.781 5.991 1.00 4.31 H new ATOM 0 HH11 ARG A 4 4.821 -8.098 3.340 1.00 32.43 H new ATOM 0 HH12 ARG A 4 3.635 -9.201 4.044 1.00 32.43 H new ATOM 0 HH21 ARG A 4 3.060 -7.202 6.890 1.00 44.43 H new ATOM 0 HH22 ARG A 4 2.641 -8.696 6.046 1.00 44.43 H new ATOM 66 N GLY A 5 7.084 -5.248 0.692 1.00 52.43 N ATOM 67 CA GLY A 5 7.325 -6.557 0.112 1.00 14.23 C ATOM 68 C GLY A 5 8.101 -6.480 -1.188 1.00 23.54 C ATOM 69 O GLY A 5 8.366 -7.504 -1.821 1.00 13.14 O ATOM 0 H GLY A 5 6.537 -4.615 0.108 1.00 52.43 H new ATOM 0 HA2 GLY A 5 7.876 -7.171 0.825 1.00 14.23 H new ATOM 0 HA3 GLY A 5 6.371 -7.053 -0.066 1.00 14.23 H new ATOM 73 N TRP A 6 8.464 -5.268 -1.588 1.00 24.43 N ATOM 74 CA TRP A 6 9.214 -5.064 -2.823 1.00 75.33 C ATOM 75 C TRP A 6 10.665 -4.706 -2.526 1.00 54.21 C ATOM 76 O TRP A 6 11.552 -5.557 -2.592 1.00 34.01 O ATOM 77 CB TRP A 6 8.564 -3.961 -3.661 1.00 64.31 C ATOM 78 CG TRP A 6 9.412 -3.513 -4.813 1.00 11.22 C ATOM 79 CD1 TRP A 6 9.452 -2.264 -5.364 1.00 13.33 C ATOM 80 CD2 TRP A 6 10.340 -4.311 -5.555 1.00 33.10 C ATOM 81 NE1 TRP A 6 10.349 -2.237 -6.403 1.00 62.45 N ATOM 82 CE2 TRP A 6 10.908 -3.481 -6.541 1.00 11.11 C ATOM 83 CE3 TRP A 6 10.748 -5.645 -5.482 1.00 21.22 C ATOM 84 CZ2 TRP A 6 11.860 -3.943 -7.445 1.00 44.11 C ATOM 85 CZ3 TRP A 6 11.693 -6.103 -6.380 1.00 41.14 C ATOM 86 CH2 TRP A 6 12.241 -5.254 -7.351 1.00 42.04 C ATOM 0 H TRP A 6 8.252 -4.411 -1.076 1.00 24.43 H new ATOM 0 HA TRP A 6 9.199 -5.997 -3.387 1.00 75.33 H new ATOM 0 HB2 TRP A 6 7.607 -4.319 -4.041 1.00 64.31 H new ATOM 0 HB3 TRP A 6 8.352 -3.105 -3.020 1.00 64.31 H new ATOM 0 HD1 TRP A 6 8.864 -1.421 -5.031 1.00 13.33 H new ATOM 0 HE1 TRP A 6 10.565 -1.423 -6.979 1.00 62.45 H new ATOM 0 HE3 TRP A 6 10.332 -6.307 -4.737 1.00 21.22 H new ATOM 0 HZ2 TRP A 6 12.283 -3.290 -8.194 1.00 44.11 H new ATOM 0 HZ3 TRP A 6 12.015 -7.133 -6.333 1.00 41.14 H new ATOM 0 HH2 TRP A 6 12.978 -5.642 -8.038 1.00 42.04 H new ATOM 97 N LYS A 7 10.902 -3.439 -2.199 1.00 62.31 N ATOM 98 CA LYS A 7 12.247 -2.968 -1.891 1.00 15.33 C ATOM 99 C LYS A 7 12.430 -2.791 -0.387 1.00 32.41 C ATOM 100 O LYS A 7 12.876 -3.707 0.306 1.00 43.11 O ATOM 101 CB LYS A 7 12.523 -1.644 -2.607 1.00 15.21 C ATOM 102 CG LYS A 7 12.808 -1.803 -4.091 1.00 51.10 C ATOM 103 CD LYS A 7 13.943 -2.782 -4.338 1.00 44.04 C ATOM 104 CE LYS A 7 14.513 -2.632 -5.740 1.00 64.10 C ATOM 105 NZ LYS A 7 15.662 -1.685 -5.774 1.00 73.44 N1+ ATOM 0 H LYS A 7 10.180 -2.721 -2.141 1.00 62.31 H new ATOM 0 HA LYS A 7 12.956 -3.718 -2.241 1.00 15.33 H new ATOM 0 HB2 LYS A 7 11.664 -0.985 -2.479 1.00 15.21 H new ATOM 0 HB3 LYS A 7 13.373 -1.154 -2.133 1.00 15.21 H new ATOM 0 HG2 LYS A 7 11.909 -2.151 -4.600 1.00 51.10 H new ATOM 0 HG3 LYS A 7 13.062 -0.834 -4.520 1.00 51.10 H new ATOM 0 HD2 LYS A 7 14.732 -2.619 -3.604 1.00 44.04 H new ATOM 0 HD3 LYS A 7 13.583 -3.801 -4.198 1.00 44.04 H new ATOM 0 HE2 LYS A 7 14.835 -3.607 -6.107 1.00 64.10 H new ATOM 0 HE3 LYS A 7 13.732 -2.280 -6.414 1.00 64.10 H new ATOM 0 HZ1 LYS A 7 16.022 -1.611 -6.747 1.00 73.44 H new ATOM 0 HZ2 LYS A 7 15.350 -0.748 -5.448 1.00 73.44 H new ATOM 0 HZ3 LYS A 7 16.418 -2.034 -5.151 1.00 73.44 H new ATOM 119 N ARG A 8 12.080 -1.611 0.113 1.00 1.55 N ATOM 120 CA ARG A 8 12.206 -1.315 1.535 1.00 24.05 C ATOM 121 C ARG A 8 10.846 -1.372 2.225 1.00 72.55 C ATOM 122 O ARG A 8 10.205 -2.422 2.270 1.00 72.41 O ATOM 123 CB ARG A 8 12.834 0.065 1.737 1.00 21.44 C ATOM 124 CG ARG A 8 14.244 0.179 1.183 1.00 5.21 C ATOM 125 CD ARG A 8 14.748 1.614 1.230 1.00 30.41 C ATOM 126 NE ARG A 8 16.206 1.684 1.202 1.00 10.54 N ATOM 127 CZ ARG A 8 16.892 2.800 1.422 1.00 20.24 C ATOM 128 NH1 ARG A 8 16.256 3.933 1.685 1.00 33.14 N1+ ATOM 129 NH2 ARG A 8 18.219 2.783 1.379 1.00 32.05 N1+ ATOM 0 H ARG A 8 11.707 -0.844 -0.446 1.00 1.55 H new ATOM 0 HA ARG A 8 12.853 -2.070 1.981 1.00 24.05 H new ATOM 0 HB2 ARG A 8 12.203 0.815 1.260 1.00 21.44 H new ATOM 0 HB3 ARG A 8 12.852 0.294 2.802 1.00 21.44 H new ATOM 0 HG2 ARG A 8 14.914 -0.462 1.756 1.00 5.21 H new ATOM 0 HG3 ARG A 8 14.262 -0.180 0.154 1.00 5.21 H new ATOM 0 HD2 ARG A 8 14.342 2.168 0.384 1.00 30.41 H new ATOM 0 HD3 ARG A 8 14.379 2.098 2.134 1.00 30.41 H new ATOM 0 HE ARG A 8 16.726 0.830 1.003 1.00 10.54 H new ATOM 0 HH11 ARG A 8 15.237 3.950 1.719 1.00 33.14 H new ATOM 0 HH12 ARG A 8 16.786 4.788 1.853 1.00 33.14 H new ATOM 0 HH21 ARG A 8 18.712 1.913 1.177 1.00 32.05 H new ATOM 0 HH22 ARG A 8 18.746 3.640 1.548 1.00 32.05 H new ATOM 143 N LYS A 9 10.412 -0.237 2.761 1.00 52.24 N ATOM 144 CA LYS A 9 9.127 -0.156 3.447 1.00 2.43 C ATOM 145 C LYS A 9 8.277 0.975 2.879 1.00 54.22 C ATOM 146 O LYS A 9 7.161 0.750 2.410 1.00 62.35 O ATOM 147 CB LYS A 9 9.341 0.057 4.948 1.00 24.41 C ATOM 148 CG LYS A 9 10.247 -0.983 5.586 1.00 10.31 C ATOM 149 CD LYS A 9 11.465 -0.340 6.230 1.00 73.34 C ATOM 150 CE LYS A 9 11.278 -0.173 7.730 1.00 21.24 C ATOM 151 NZ LYS A 9 11.374 -1.474 8.450 1.00 25.02 N1+ ATOM 0 H LYS A 9 10.931 0.641 2.734 1.00 52.24 H new ATOM 0 HA LYS A 9 8.599 -1.097 3.290 1.00 2.43 H new ATOM 0 HB2 LYS A 9 9.768 1.047 5.109 1.00 24.41 H new ATOM 0 HB3 LYS A 9 8.374 0.042 5.450 1.00 24.41 H new ATOM 0 HG2 LYS A 9 9.689 -1.542 6.337 1.00 10.31 H new ATOM 0 HG3 LYS A 9 10.569 -1.699 4.830 1.00 10.31 H new ATOM 0 HD2 LYS A 9 12.346 -0.953 6.038 1.00 73.34 H new ATOM 0 HD3 LYS A 9 11.648 0.633 5.774 1.00 73.34 H new ATOM 0 HE2 LYS A 9 12.033 0.512 8.116 1.00 21.24 H new ATOM 0 HE3 LYS A 9 10.306 0.280 7.927 1.00 21.24 H new ATOM 0 HZ1 LYS A 9 11.479 -1.299 9.470 1.00 25.02 H new ATOM 0 HZ2 LYS A 9 10.511 -2.029 8.281 1.00 25.02 H new ATOM 0 HZ3 LYS A 9 12.199 -2.003 8.102 1.00 25.02 H new ATOM 165 N CYS A 10 8.811 2.191 2.922 1.00 23.22 N ATOM 166 CA CYS A 10 8.101 3.357 2.411 1.00 53.11 C ATOM 167 C CYS A 10 8.170 3.411 0.889 1.00 45.42 C ATOM 168 O CYS A 10 7.157 3.350 0.193 1.00 33.32 O ATOM 169 CB CYS A 10 8.686 4.638 3.007 1.00 24.02 C ATOM 170 SG CYS A 10 7.629 5.427 4.243 1.00 75.15 S ATOM 0 H CYS A 10 9.734 2.394 3.306 1.00 23.22 H new ATOM 0 HA CYS A 10 7.055 3.273 2.706 1.00 53.11 H new ATOM 0 HB2 CYS A 10 9.649 4.407 3.462 1.00 24.02 H new ATOM 0 HB3 CYS A 10 8.876 5.347 2.201 1.00 24.02 H new ATOM 0 HG CYS A 10 8.211 6.500 4.690 1.00 75.15 H new ATOM 176 N PRO A 11 9.396 3.532 0.355 1.00 34.14 N ATOM 177 CA PRO A 11 9.627 3.599 -1.090 1.00 10.33 C ATOM 178 C PRO A 11 9.350 2.270 -1.784 1.00 32.32 C ATOM 179 O PRO A 11 9.717 1.206 -1.281 1.00 41.52 O ATOM 180 CB PRO A 11 11.112 3.957 -1.195 1.00 60.32 C ATOM 181 CG PRO A 11 11.713 3.457 0.073 1.00 30.31 C ATOM 182 CD PRO A 11 10.649 3.611 1.125 1.00 51.34 C ATOM 0 HA PRO A 11 8.965 4.316 -1.576 1.00 10.33 H new ATOM 0 HB2 PRO A 11 11.572 3.486 -2.064 1.00 60.32 H new ATOM 0 HB3 PRO A 11 11.253 5.032 -1.303 1.00 60.32 H new ATOM 0 HG2 PRO A 11 12.018 2.415 -0.024 1.00 30.31 H new ATOM 0 HG3 PRO A 11 12.605 4.027 0.334 1.00 30.31 H new ATOM 0 HD2 PRO A 11 10.710 2.824 1.876 1.00 51.34 H new ATOM 0 HD3 PRO A 11 10.738 4.561 1.651 1.00 51.34 H new ATOM 190 N LEU A 12 8.700 2.336 -2.941 1.00 31.12 N ATOM 191 CA LEU A 12 8.373 1.137 -3.705 1.00 0.31 C ATOM 192 C LEU A 12 9.417 0.879 -4.786 1.00 62.33 C ATOM 193 O LEU A 12 10.496 0.355 -4.511 1.00 10.42 O ATOM 194 CB LEU A 12 6.988 1.274 -4.338 1.00 62.32 C ATOM 195 CG LEU A 12 5.807 0.836 -3.472 1.00 71.34 C ATOM 196 CD1 LEU A 12 4.630 1.781 -3.656 1.00 14.44 C ATOM 197 CD2 LEU A 12 5.403 -0.593 -3.805 1.00 75.32 C ATOM 0 H LEU A 12 8.389 3.207 -3.371 1.00 31.12 H new ATOM 0 HA LEU A 12 8.370 0.289 -3.020 1.00 0.31 H new ATOM 0 HB2 LEU A 12 6.840 2.317 -4.618 1.00 62.32 H new ATOM 0 HB3 LEU A 12 6.973 0.692 -5.259 1.00 62.32 H new ATOM 0 HG LEU A 12 6.115 0.872 -2.427 1.00 71.34 H new ATOM 0 HD11 LEU A 12 3.799 1.453 -3.032 1.00 14.44 H new ATOM 0 HD12 LEU A 12 4.925 2.790 -3.367 1.00 14.44 H new ATOM 0 HD13 LEU A 12 4.321 1.779 -4.701 1.00 14.44 H new ATOM 0 HD21 LEU A 12 4.561 -0.888 -3.179 1.00 75.32 H new ATOM 0 HD22 LEU A 12 5.114 -0.654 -4.854 1.00 75.32 H new ATOM 0 HD23 LEU A 12 6.244 -1.261 -3.620 1.00 75.32 H new ATOM 209 N PHE A 13 9.088 1.252 -6.019 1.00 13.34 N ATOM 210 CA PHE A 13 9.999 1.063 -7.143 1.00 73.43 C ATOM 211 C PHE A 13 10.777 2.342 -7.434 1.00 44.52 C ATOM 212 O PHE A 13 11.646 2.742 -6.660 1.00 44.22 O ATOM 213 CB PHE A 13 9.221 0.631 -8.388 1.00 53.41 C ATOM 214 CG PHE A 13 8.557 -0.708 -8.246 1.00 31.42 C ATOM 215 CD1 PHE A 13 7.474 -0.873 -7.397 1.00 4.22 C ATOM 216 CD2 PHE A 13 9.016 -1.803 -8.962 1.00 34.43 C ATOM 217 CE1 PHE A 13 6.861 -2.105 -7.264 1.00 72.01 C ATOM 218 CE2 PHE A 13 8.406 -3.037 -8.833 1.00 72.02 C ATOM 219 CZ PHE A 13 7.328 -3.188 -7.983 1.00 21.44 C ATOM 0 H PHE A 13 8.199 1.686 -6.265 1.00 13.34 H new ATOM 0 HA PHE A 13 10.709 0.280 -6.876 1.00 73.43 H new ATOM 0 HB2 PHE A 13 8.463 1.382 -8.611 1.00 53.41 H new ATOM 0 HB3 PHE A 13 9.901 0.602 -9.239 1.00 53.41 H new ATOM 0 HD1 PHE A 13 7.105 -0.029 -6.833 1.00 4.22 H new ATOM 0 HD2 PHE A 13 9.859 -1.691 -9.628 1.00 34.43 H new ATOM 0 HE1 PHE A 13 6.018 -2.221 -6.599 1.00 72.01 H new ATOM 0 HE2 PHE A 13 8.772 -3.882 -9.397 1.00 72.02 H new ATOM 0 HZ PHE A 13 6.851 -4.151 -7.881 1.00 21.44 H new ATOM 229 N GLY A 14 10.458 2.980 -8.557 1.00 2.15 N ATOM 230 CA GLY A 14 11.137 4.207 -8.931 1.00 44.10 C ATOM 231 C GLY A 14 10.177 5.358 -9.146 1.00 55.34 C ATOM 232 O GLY A 14 10.479 6.301 -9.880 1.00 31.33 O ATOM 0 H GLY A 14 9.742 2.669 -9.214 1.00 2.15 H new ATOM 0 HA2 GLY A 14 11.852 4.475 -8.153 1.00 44.10 H new ATOM 0 HA3 GLY A 14 11.708 4.039 -9.844 1.00 44.10 H new ATOM 236 N LYS A 15 9.014 5.285 -8.507 1.00 52.10 N ATOM 237 CA LYS A 15 8.004 6.329 -8.631 1.00 43.54 C ATOM 238 C LYS A 15 7.676 6.934 -7.269 1.00 64.14 C ATOM 239 O LYS A 15 8.124 8.031 -6.943 1.00 1.13 O ATOM 240 CB LYS A 15 6.734 5.764 -9.270 1.00 52.43 C ATOM 241 CG LYS A 15 6.876 4.328 -9.741 1.00 25.45 C ATOM 242 CD LYS A 15 6.656 3.344 -8.604 1.00 63.21 C ATOM 243 CE LYS A 15 5.963 2.079 -9.088 1.00 45.32 C ATOM 244 NZ LYS A 15 6.630 1.506 -10.291 1.00 52.20 N1+ ATOM 0 H LYS A 15 8.748 4.512 -7.897 1.00 52.10 H new ATOM 0 HA LYS A 15 8.406 7.115 -9.270 1.00 43.54 H new ATOM 0 HB2 LYS A 15 5.918 5.822 -8.549 1.00 52.43 H new ATOM 0 HB3 LYS A 15 6.455 6.390 -10.118 1.00 52.43 H new ATOM 0 HG2 LYS A 15 6.157 4.132 -10.537 1.00 25.45 H new ATOM 0 HG3 LYS A 15 7.869 4.180 -10.165 1.00 25.45 H new ATOM 0 HD2 LYS A 15 7.615 3.086 -8.154 1.00 63.21 H new ATOM 0 HD3 LYS A 15 6.055 3.814 -7.826 1.00 63.21 H new ATOM 0 HE2 LYS A 15 5.959 1.339 -8.288 1.00 45.32 H new ATOM 0 HE3 LYS A 15 4.922 2.302 -9.322 1.00 45.32 H new ATOM 0 HZ1 LYS A 15 6.031 1.660 -11.127 1.00 52.20 H new ATOM 0 HZ2 LYS A 15 7.549 1.971 -10.433 1.00 52.20 H new ATOM 0 HZ3 LYS A 15 6.776 0.486 -10.154 1.00 52.20 H new ATOM 258 N GLY A 16 6.891 6.207 -6.479 1.00 53.50 N ATOM 259 CA GLY A 16 6.518 6.689 -5.161 1.00 62.34 C ATOM 260 C GLY A 16 6.912 5.726 -4.059 1.00 43.45 C ATOM 261 O GLY A 16 8.097 5.515 -3.806 1.00 4.04 O ATOM 0 H GLY A 16 6.507 5.295 -6.727 1.00 53.50 H new ATOM 0 HA2 GLY A 16 6.992 7.654 -4.983 1.00 62.34 H new ATOM 0 HA3 GLY A 16 5.441 6.852 -5.129 1.00 62.34 H new ATOM 265 N GLY A 17 5.916 5.142 -3.400 1.00 43.11 N ATOM 266 CA GLY A 17 6.187 4.205 -2.326 1.00 1.03 C ATOM 267 C GLY A 17 4.989 4.001 -1.419 1.00 3.34 C ATOM 268 O GLY A 17 3.847 4.178 -1.840 1.00 72.13 O ATOM 0 H GLY A 17 4.927 5.301 -3.591 1.00 43.11 H new ATOM 0 HA2 GLY A 17 6.485 3.246 -2.751 1.00 1.03 H new ATOM 0 HA3 GLY A 17 7.029 4.567 -1.735 1.00 1.03 H new