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+ -154:sc= 0.878 (180deg=0.139) 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 46:sc= -0.555 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 1.389 -0.379 0.191 1.00 24.45 N ATOM 2 CA VAL A 1 2.180 -0.489 -1.029 1.00 34.21 C ATOM 3 C VAL A 1 3.197 0.642 -1.129 1.00 31.15 C ATOM 4 O VAL A 1 4.368 0.412 -1.427 1.00 43.34 O ATOM 5 CB VAL A 1 1.283 -0.471 -2.281 1.00 44.24 C ATOM 6 CG1 VAL A 1 2.128 -0.555 -3.544 1.00 31.33 C ATOM 7 CG2 VAL A 1 0.272 -1.606 -2.229 1.00 64.23 C ATOM 0 H1 VAL A 1 1.044 -1.320 0.467 1.00 24.45 H new ATOM 0 H2 VAL A 1 1.979 0.010 0.954 1.00 24.45 H new ATOM 0 H3 VAL A 1 0.579 0.252 0.024 1.00 24.45 H new ATOM 0 HA VAL A 1 2.706 -1.442 -0.981 1.00 34.21 H new ATOM 0 HB VAL A 1 0.735 0.471 -2.301 1.00 44.24 H new ATOM 0 HG11 VAL A 1 1.478 -0.541 -4.419 1.00 31.33 H new ATOM 0 HG12 VAL A 1 2.808 0.296 -3.584 1.00 31.33 H new ATOM 0 HG13 VAL A 1 2.704 -1.480 -3.535 1.00 31.33 H new ATOM 0 HG21 VAL A 1 -0.353 -1.578 -3.121 1.00 64.23 H new ATOM 0 HG22 VAL A 1 0.798 -2.560 -2.184 1.00 64.23 H new ATOM 0 HG23 VAL A 1 -0.354 -1.495 -1.344 1.00 64.23 H new ATOM 17 N ALA A 2 2.741 1.864 -0.876 1.00 10.35 N ATOM 18 CA ALA A 2 3.612 3.032 -0.934 1.00 72.31 C ATOM 19 C ALA A 2 3.656 3.751 0.410 1.00 45.34 C ATOM 20 O ALA A 2 4.148 3.208 1.399 1.00 4.40 O ATOM 21 CB ALA A 2 3.148 3.982 -2.029 1.00 21.45 C ATOM 0 H ALA A 2 1.773 2.071 -0.629 1.00 10.35 H new ATOM 0 HA ALA A 2 4.621 2.692 -1.167 1.00 72.31 H new ATOM 0 HB1 ALA A 2 3.807 4.850 -2.061 1.00 21.45 H new ATOM 0 HB2 ALA A 2 3.175 3.470 -2.991 1.00 21.45 H new ATOM 0 HB3 ALA A 2 2.129 4.308 -1.820 1.00 21.45 H new ATOM 27 N ARG A 3 3.141 4.976 0.437 1.00 33.23 N ATOM 28 CA ARG A 3 3.124 5.770 1.660 1.00 52.23 C ATOM 29 C ARG A 3 1.700 6.187 2.017 1.00 3.34 C ATOM 30 O ARG A 3 1.364 6.342 3.191 1.00 60.14 O ATOM 31 CB ARG A 3 4.005 7.010 1.499 1.00 10.44 C ATOM 32 CG ARG A 3 3.353 8.120 0.691 1.00 1.41 C ATOM 33 CD ARG A 3 3.264 7.758 -0.783 1.00 23.30 C ATOM 34 NE ARG A 3 3.719 8.847 -1.643 1.00 55.10 N ATOM 35 CZ ARG A 3 4.035 8.689 -2.923 1.00 44.44 C ATOM 36 NH1 ARG A 3 3.947 7.494 -3.489 1.00 65.51 N ATOM 37 NH2 ARG A 3 4.441 9.729 -3.641 1.00 13.52 N ATOM 0 H ARG A 3 2.730 5.440 -0.373 1.00 33.23 H new ATOM 0 HA ARG A 3 3.518 5.155 2.469 1.00 52.23 H new ATOM 0 HB2 ARG A 3 4.262 7.394 2.486 1.00 10.44 H new ATOM 0 HB3 ARG A 3 4.939 6.722 1.017 1.00 10.44 H new ATOM 0 HG2 ARG A 3 2.354 8.315 1.080 1.00 1.41 H new ATOM 0 HG3 ARG A 3 3.926 9.040 0.807 1.00 1.41 H new ATOM 0 HD2 ARG A 3 3.865 6.869 -0.975 1.00 23.30 H new ATOM 0 HD3 ARG A 3 2.233 7.506 -1.033 1.00 23.30 H new ATOM 0 HE ARG A 3 3.798 9.780 -1.238 1.00 55.10 H new ATOM 0 HH11 ARG A 3 3.636 6.692 -2.941 1.00 65.51 H new ATOM 0 HH12 ARG A 3 4.191 7.376 -4.472 1.00 65.51 H new ATOM 0 HH21 ARG A 3 4.511 10.651 -3.210 1.00 13.52 H new ATOM 0 HH22 ARG A 3 4.684 9.606 -4.624 1.00 13.52 H new ATOM 51 N GLY A 4 0.868 6.369 0.996 1.00 33.45 N ATOM 52 CA GLY A 4 -0.509 6.767 1.224 1.00 71.32 C ATOM 53 C GLY A 4 -1.339 5.659 1.841 1.00 23.54 C ATOM 54 O GLY A 4 -2.492 5.872 2.215 1.00 2.44 O ATOM 0 H GLY A 4 1.123 6.248 0.016 1.00 33.45 H new ATOM 0 HA2 GLY A 4 -0.528 7.638 1.878 1.00 71.32 H new ATOM 0 HA3 GLY A 4 -0.958 7.069 0.278 1.00 71.32 H new ATOM 58 N TRP A 5 -0.752 4.472 1.947 1.00 73.30 N ATOM 59 CA TRP A 5 -1.446 3.325 2.522 1.00 32.01 C ATOM 60 C TRP A 5 -1.499 3.427 4.042 1.00 12.14 C ATOM 61 O TRP A 5 -1.395 2.422 4.746 1.00 1.54 O ATOM 62 CB TRP A 5 -0.754 2.025 2.110 1.00 72.33 C ATOM 63 CG TRP A 5 -1.196 1.515 0.771 1.00 10.32 C ATOM 64 CD1 TRP A 5 -1.896 0.370 0.521 1.00 55.04 C ATOM 65 CD2 TRP A 5 -0.965 2.133 -0.500 1.00 12.14 C ATOM 66 NE1 TRP A 5 -2.115 0.239 -0.830 1.00 21.43 N ATOM 67 CE2 TRP A 5 -1.554 1.308 -1.477 1.00 74.42 C ATOM 68 CE3 TRP A 5 -0.320 3.304 -0.907 1.00 32.13 C ATOM 69 CZ2 TRP A 5 -1.515 1.617 -2.834 1.00 72.12 C ATOM 70 CZ3 TRP A 5 -0.282 3.609 -2.254 1.00 1.41 C ATOM 71 CH2 TRP A 5 -0.877 2.769 -3.204 1.00 41.35 C ATOM 0 H TRP A 5 0.202 4.279 1.643 1.00 73.30 H new ATOM 0 HA TRP A 5 -2.467 3.321 2.141 1.00 32.01 H new ATOM 0 HB2 TRP A 5 0.324 2.186 2.092 1.00 72.33 H new ATOM 0 HB3 TRP A 5 -0.950 1.263 2.864 1.00 72.33 H new ATOM 0 HD1 TRP A 5 -2.229 -0.330 1.273 1.00 55.04 H new ATOM 0 HE1 TRP A 5 -2.614 -0.530 -1.278 1.00 21.43 H new ATOM 0 HE3 TRP A 5 0.140 3.959 -0.182 1.00 32.13 H new ATOM 0 HZ2 TRP A 5 -1.972 0.970 -3.568 1.00 72.12 H new ATOM 0 HZ3 TRP A 5 0.215 4.511 -2.580 1.00 1.41 H new ATOM 0 HH2 TRP A 5 -0.831 3.036 -4.249 1.00 41.35 H new ATOM 82 N LYS A 6 -1.662 4.647 4.544 1.00 72.32 N ATOM 83 CA LYS A 6 -1.731 4.881 5.981 1.00 23.44 C ATOM 84 C LYS A 6 -3.023 5.601 6.354 1.00 24.35 C ATOM 85 O LYS A 6 -3.989 4.975 6.791 1.00 51.13 O ATOM 86 CB LYS A 6 -0.525 5.702 6.443 1.00 21.03 C ATOM 87 CG LYS A 6 0.660 4.854 6.873 1.00 40.33 C ATOM 88 CD LYS A 6 1.947 5.319 6.212 1.00 51.30 C ATOM 89 CE LYS A 6 3.164 4.646 6.827 1.00 22.11 C ATOM 90 NZ LYS A 6 4.435 5.162 6.248 1.00 64.10 N ATOM 0 H LYS A 6 -1.749 5.489 3.976 1.00 72.32 H new ATOM 0 HA LYS A 6 -1.718 3.913 6.483 1.00 23.44 H new ATOM 0 HB2 LYS A 6 -0.214 6.362 5.633 1.00 21.03 H new ATOM 0 HB3 LYS A 6 -0.827 6.338 7.275 1.00 21.03 H new ATOM 0 HG2 LYS A 6 0.769 4.902 7.957 1.00 40.33 H new ATOM 0 HG3 LYS A 6 0.474 3.811 6.617 1.00 40.33 H new ATOM 0 HD2 LYS A 6 1.909 5.100 5.145 1.00 51.30 H new ATOM 0 HD3 LYS A 6 2.039 6.401 6.312 1.00 51.30 H new ATOM 0 HE2 LYS A 6 3.163 4.809 7.905 1.00 22.11 H new ATOM 0 HE3 LYS A 6 3.103 3.569 6.668 1.00 22.11 H new ATOM 0 HZ1 LYS A 6 5.241 4.678 6.693 1.00 64.10 H new ATOM 0 HZ2 LYS A 6 4.447 4.984 5.223 1.00 64.10 H new ATOM 0 HZ3 LYS A 6 4.506 6.185 6.422 1.00 64.10 H new ATOM 104 N ARG A 7 -3.032 6.918 6.179 1.00 75.02 N ATOM 105 CA ARG A 7 -4.206 7.722 6.497 1.00 50.41 C ATOM 106 C ARG A 7 -5.134 7.830 5.291 1.00 55.32 C ATOM 107 O ARG A 7 -6.182 7.185 5.240 1.00 42.12 O ATOM 108 CB ARG A 7 -3.784 9.119 6.956 1.00 50.43 C ATOM 109 CG ARG A 7 -3.358 9.179 8.414 1.00 71.14 C ATOM 110 CD ARG A 7 -2.486 10.393 8.690 1.00 41.50 C ATOM 111 NE ARG A 7 -3.265 11.628 8.733 1.00 3.21 N ATOM 112 CZ ARG A 7 -3.977 12.011 9.787 1.00 43.50 C ATOM 113 NH1 ARG A 7 -4.008 11.260 10.879 1.00 3.31 N ATOM 114 NH2 ARG A 7 -4.659 13.149 9.750 1.00 73.20 N ATOM 0 H ARG A 7 -2.240 7.451 5.819 1.00 75.02 H new ATOM 0 HA ARG A 7 -4.745 7.229 7.305 1.00 50.41 H new ATOM 0 HB2 ARG A 7 -2.960 9.464 6.331 1.00 50.43 H new ATOM 0 HB3 ARG A 7 -4.613 9.809 6.800 1.00 50.43 H new ATOM 0 HG2 ARG A 7 -4.242 9.212 9.051 1.00 71.14 H new ATOM 0 HG3 ARG A 7 -2.812 8.271 8.672 1.00 71.14 H new ATOM 0 HD2 ARG A 7 -1.967 10.258 9.639 1.00 41.50 H new ATOM 0 HD3 ARG A 7 -1.721 10.473 7.917 1.00 41.50 H new ATOM 0 HE ARG A 7 -3.262 12.229 7.909 1.00 3.21 H new ATOM 0 HH11 ARG A 7 -3.484 10.385 10.911 1.00 3.31 H new ATOM 0 HH12 ARG A 7 -4.556 11.557 11.687 1.00 3.31 H new ATOM 0 HH21 ARG A 7 -4.637 13.730 8.912 1.00 73.20 H new ATOM 0 HH22 ARG A 7 -5.206 13.443 10.560 1.00 73.20 H new ATOM 128 N LYS A 8 -4.744 8.651 4.321 1.00 24.44 N ATOM 129 CA LYS A 8 -5.539 8.844 3.115 1.00 61.33 C ATOM 130 C LYS A 8 -5.401 7.650 2.175 1.00 5.11 C ATOM 131 O LYS A 8 -5.129 7.813 0.985 1.00 53.42 O ATOM 132 CB LYS A 8 -5.110 10.125 2.396 1.00 62.32 C ATOM 133 CG LYS A 8 -3.675 10.091 1.897 1.00 14.14 C ATOM 134 CD LYS A 8 -2.714 10.664 2.926 1.00 72.25 C ATOM 135 CE LYS A 8 -1.546 11.376 2.261 1.00 55.44 C ATOM 136 NZ LYS A 8 -1.768 12.847 2.178 1.00 73.44 N ATOM 0 H LYS A 8 -3.881 9.194 4.348 1.00 24.44 H new ATOM 0 HA LYS A 8 -6.585 8.933 3.410 1.00 61.33 H new ATOM 0 HB2 LYS A 8 -5.776 10.298 1.550 1.00 62.32 H new ATOM 0 HB3 LYS A 8 -5.230 10.970 3.074 1.00 62.32 H new ATOM 0 HG2 LYS A 8 -3.393 9.064 1.667 1.00 14.14 H new ATOM 0 HG3 LYS A 8 -3.598 10.658 0.970 1.00 14.14 H new ATOM 0 HD2 LYS A 8 -3.246 11.361 3.574 1.00 72.25 H new ATOM 0 HD3 LYS A 8 -2.339 9.862 3.561 1.00 72.25 H new ATOM 0 HE2 LYS A 8 -0.633 11.178 2.822 1.00 55.44 H new ATOM 0 HE3 LYS A 8 -1.398 10.974 1.259 1.00 55.44 H new ATOM 0 HZ1 LYS A 8 -0.950 13.296 1.719 1.00 73.44 H new ATOM 0 HZ2 LYS A 8 -2.626 13.038 1.621 1.00 73.44 H new ATOM 0 HZ3 LYS A 8 -1.884 13.235 3.136 1.00 73.44 H new ATOM 150 N CYS A 9 -5.590 6.452 2.716 1.00 23.04 N ATOM 151 CA CYS A 9 -5.487 5.231 1.925 1.00 25.35 C ATOM 152 C CYS A 9 -6.092 5.428 0.540 1.00 71.34 C ATOM 153 O CYS A 9 -7.309 5.387 0.355 1.00 3.12 O ATOM 154 CB CYS A 9 -6.186 4.074 2.641 1.00 0.23 C ATOM 155 SG CYS A 9 -5.351 3.526 4.149 1.00 52.14 S ATOM 0 H CYS A 9 -5.815 6.300 3.699 1.00 23.04 H new ATOM 0 HA CYS A 9 -4.430 4.991 1.809 1.00 25.35 H new ATOM 0 HB2 CYS A 9 -7.203 4.377 2.891 1.00 0.23 H new ATOM 0 HB3 CYS A 9 -6.264 3.231 1.955 1.00 0.23 H new ATOM 0 HG CYS A 9 -5.011 4.562 4.857 1.00 52.14 H new ATOM 161 N PRO A 10 -5.225 5.648 -0.459 1.00 43.15 N ATOM 162 CA PRO A 10 -5.651 5.857 -1.846 1.00 51.23 C ATOM 163 C PRO A 10 -6.208 4.587 -2.479 1.00 73.23 C ATOM 164 O PRO A 10 -7.176 4.633 -3.241 1.00 24.24 O ATOM 165 CB PRO A 10 -4.363 6.286 -2.553 1.00 23.02 C ATOM 166 CG PRO A 10 -3.267 5.697 -1.733 1.00 11.54 C ATOM 167 CD PRO A 10 -3.761 5.710 -0.312 1.00 62.43 C ATOM 0 HA PRO A 10 -6.457 6.588 -1.919 1.00 51.23 H new ATOM 0 HB2 PRO A 10 -4.332 5.917 -3.578 1.00 23.02 H new ATOM 0 HB3 PRO A 10 -4.281 7.372 -2.602 1.00 23.02 H new ATOM 0 HG2 PRO A 10 -3.039 4.682 -2.058 1.00 11.54 H new ATOM 0 HG3 PRO A 10 -2.350 6.277 -1.833 1.00 11.54 H new ATOM 0 HD2 PRO A 10 -3.378 4.861 0.254 1.00 62.43 H new ATOM 0 HD3 PRO A 10 -3.448 6.612 0.214 1.00 62.43 H new ATOM 175 N LEU A 11 -5.593 3.454 -2.160 1.00 71.51 N ATOM 176 CA LEU A 11 -6.028 2.169 -2.698 1.00 13.05 C ATOM 177 C LEU A 11 -6.368 1.196 -1.574 1.00 34.45 C ATOM 178 O LEU A 11 -7.304 0.403 -1.686 1.00 63.14 O ATOM 179 CB LEU A 11 -4.940 1.573 -3.592 1.00 21.10 C ATOM 180 CG LEU A 11 -5.101 0.095 -3.951 1.00 2.32 C ATOM 181 CD1 LEU A 11 -4.467 -0.198 -5.302 1.00 23.14 C ATOM 182 CD2 LEU A 11 -4.490 -0.785 -2.870 1.00 72.44 C ATOM 0 H LEU A 11 -4.792 3.398 -1.532 1.00 71.51 H new ATOM 0 HA LEU A 11 -6.926 2.337 -3.293 1.00 13.05 H new ATOM 0 HB2 LEU A 11 -4.902 2.149 -4.517 1.00 21.10 H new ATOM 0 HB3 LEU A 11 -3.978 1.703 -3.096 1.00 21.10 H new ATOM 0 HG LEU A 11 -6.165 -0.130 -4.016 1.00 2.32 H new ATOM 0 HD11 LEU A 11 -4.591 -1.254 -5.541 1.00 23.14 H new ATOM 0 HD12 LEU A 11 -4.950 0.407 -6.069 1.00 23.14 H new ATOM 0 HD13 LEU A 11 -3.405 0.043 -5.265 1.00 23.14 H new ATOM 0 HD21 LEU A 11 -4.613 -1.833 -3.141 1.00 72.44 H new ATOM 0 HD22 LEU A 11 -3.428 -0.558 -2.773 1.00 72.44 H new ATOM 0 HD23 LEU A 11 -4.990 -0.595 -1.920 1.00 72.44 H new ATOM 194 N PHE A 12 -5.604 1.262 -0.488 1.00 52.54 N ATOM 195 CA PHE A 12 -5.825 0.388 0.657 1.00 31.14 C ATOM 196 C PHE A 12 -7.316 0.170 0.896 1.00 55.41 C ATOM 197 O PHE A 12 -7.804 -0.958 0.859 1.00 31.51 O ATOM 198 CB PHE A 12 -5.178 0.981 1.911 1.00 62.44 C ATOM 199 CG PHE A 12 -4.394 -0.020 2.711 1.00 45.14 C ATOM 200 CD1 PHE A 12 -4.770 -1.353 2.738 1.00 40.01 C ATOM 201 CD2 PHE A 12 -3.280 0.373 3.436 1.00 51.02 C ATOM 202 CE1 PHE A 12 -4.050 -2.276 3.473 1.00 73.43 C ATOM 203 CE2 PHE A 12 -2.556 -0.546 4.172 1.00 14.20 C ATOM 204 CZ PHE A 12 -2.943 -1.872 4.192 1.00 44.25 C ATOM 0 H PHE A 12 -4.826 1.912 -0.378 1.00 52.54 H new ATOM 0 HA PHE A 12 -5.365 -0.576 0.440 1.00 31.14 H new ATOM 0 HB2 PHE A 12 -4.518 1.797 1.618 1.00 62.44 H new ATOM 0 HB3 PHE A 12 -5.955 1.411 2.543 1.00 62.44 H new ATOM 0 HD1 PHE A 12 -5.636 -1.675 2.178 1.00 40.01 H new ATOM 0 HD2 PHE A 12 -2.974 1.409 3.426 1.00 51.02 H new ATOM 0 HE1 PHE A 12 -4.353 -3.312 3.485 1.00 73.43 H new ATOM 0 HE2 PHE A 12 -1.688 -0.228 4.731 1.00 14.20 H new ATOM 0 HZ PHE A 12 -2.381 -2.591 4.769 1.00 44.25 H new ATOM 214 N GLY A 13 -8.036 1.261 1.142 1.00 41.45 N ATOM 215 CA GLY A 13 -9.464 1.169 1.383 1.00 2.45 C ATOM 216 C GLY A 13 -10.274 1.970 0.384 1.00 51.35 C ATOM 217 O GLY A 13 -11.288 2.574 0.735 1.00 21.33 O ATOM 0 H GLY A 13 -7.655 2.207 1.179 1.00 41.45 H new ATOM 0 HA2 GLY A 13 -9.770 0.124 1.339 1.00 2.45 H new ATOM 0 HA3 GLY A 13 -9.683 1.523 2.390 1.00 2.45 H new ATOM 221 N LYS A 14 -9.826 1.978 -0.867 1.00 52.34 N ATOM 222 CA LYS A 14 -10.515 2.711 -1.923 1.00 15.33 C ATOM 223 C LYS A 14 -12.026 2.536 -1.809 1.00 55.12 C ATOM 224 O LYS A 14 -12.788 3.481 -2.013 1.00 63.20 O ATOM 225 CB LYS A 14 -10.038 2.237 -3.297 1.00 72.31 C ATOM 226 CG LYS A 14 -10.063 0.727 -3.462 1.00 21.14 C ATOM 227 CD LYS A 14 -9.391 0.296 -4.754 1.00 70.24 C ATOM 228 CE LYS A 14 -10.410 -0.171 -5.783 1.00 45.33 C ATOM 229 NZ LYS A 14 -9.900 -0.022 -7.175 1.00 34.13 N ATOM 0 H LYS A 14 -8.988 1.485 -1.175 1.00 52.34 H new ATOM 0 HA LYS A 14 -10.279 3.769 -1.810 1.00 15.33 H new ATOM 0 HB2 LYS A 14 -10.665 2.689 -4.066 1.00 72.31 H new ATOM 0 HB3 LYS A 14 -9.022 2.596 -3.463 1.00 72.31 H new ATOM 0 HG2 LYS A 14 -9.560 0.259 -2.616 1.00 21.14 H new ATOM 0 HG3 LYS A 14 -11.095 0.376 -3.453 1.00 21.14 H new ATOM 0 HD2 LYS A 14 -8.816 1.127 -5.161 1.00 70.24 H new ATOM 0 HD3 LYS A 14 -8.685 -0.509 -4.548 1.00 70.24 H new ATOM 0 HE2 LYS A 14 -10.661 -1.215 -5.598 1.00 45.33 H new ATOM 0 HE3 LYS A 14 -11.330 0.403 -5.670 1.00 45.33 H new ATOM 0 HZ1 LYS A 14 -10.623 -0.351 -7.847 1.00 34.13 H new ATOM 0 HZ2 LYS A 14 -9.684 0.978 -7.361 1.00 34.13 H new ATOM 0 HZ3 LYS A 14 -9.036 -0.590 -7.291 1.00 34.13 H new ATOM 243 N GLY A 15 -12.454 1.321 -1.481 1.00 30.51 N ATOM 244 CA GLY A 15 -13.872 1.045 -1.345 1.00 33.34 C ATOM 245 C GLY A 15 -14.333 1.078 0.099 1.00 73.00 C ATOM 246 O GLY A 15 -15.269 1.799 0.443 1.00 61.03 O ATOM 0 H GLY A 15 -11.844 0.523 -1.307 1.00 30.51 H new ATOM 0 HA2 GLY A 15 -14.438 1.777 -1.921 1.00 33.34 H new ATOM 0 HA3 GLY A 15 -14.091 0.066 -1.771 1.00 33.34 H new ATOM 250 N GLY A 16 -13.675 0.293 0.947 1.00 13.22 N ATOM 251 CA GLY A 16 -14.039 0.249 2.351 1.00 2.45 C ATOM 252 C GLY A 16 -14.026 -1.160 2.910 1.00 55.22 C ATOM 253 O GLY A 16 -13.373 -1.430 3.917 1.00 5.31 O ATOM 0 H GLY A 16 -12.897 -0.313 0.687 1.00 13.22 H new ATOM 0 HA2 GLY A 16 -13.348 0.869 2.922 1.00 2.45 H new ATOM 0 HA3 GLY A 16 -15.033 0.678 2.479 1.00 2.45 H new TER 257 GLY A 16