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= -0.395 (180deg=-0.535) 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 42:sc= -0.612 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 1.301 0.337 0.047 1.00 13.32 N ATOM 2 CA VAL A 1 2.453 0.085 -0.810 1.00 51.41 C ATOM 3 C VAL A 1 3.304 1.340 -0.970 1.00 54.41 C ATOM 4 O VAL A 1 4.521 1.261 -1.130 1.00 22.11 O ATOM 5 CB VAL A 1 2.019 -0.408 -2.203 1.00 32.30 C ATOM 6 CG1 VAL A 1 1.375 -1.783 -2.106 1.00 11.13 C ATOM 7 CG2 VAL A 1 1.070 0.589 -2.850 1.00 11.54 C ATOM 0 H1 VAL A 1 0.787 -0.552 0.208 1.00 13.32 H new ATOM 0 H2 VAL A 1 1.624 0.720 0.959 1.00 13.32 H new ATOM 0 H3 VAL A 1 0.670 1.024 -0.413 1.00 13.32 H new ATOM 0 HA VAL A 1 3.044 -0.692 -0.325 1.00 51.41 H new ATOM 0 HB VAL A 1 2.906 -0.491 -2.832 1.00 32.30 H new ATOM 0 HG11 VAL A 1 1.075 -2.115 -3.100 1.00 11.13 H new ATOM 0 HG12 VAL A 1 2.090 -2.491 -1.688 1.00 11.13 H new ATOM 0 HG13 VAL A 1 0.498 -1.729 -1.461 1.00 11.13 H new ATOM 0 HG21 VAL A 1 0.774 0.224 -3.833 1.00 11.54 H new ATOM 0 HG22 VAL A 1 0.185 0.707 -2.225 1.00 11.54 H new ATOM 0 HG23 VAL A 1 1.570 1.552 -2.956 1.00 11.54 H new ATOM 17 N ALA A 2 2.654 2.499 -0.926 1.00 33.25 N ATOM 18 CA ALA A 2 3.351 3.772 -1.063 1.00 32.50 C ATOM 19 C ALA A 2 3.365 4.535 0.257 1.00 71.00 C ATOM 20 O ALA A 2 3.965 4.091 1.236 1.00 63.55 O ATOM 21 CB ALA A 2 2.704 4.612 -2.154 1.00 44.12 C ATOM 0 H ALA A 2 1.646 2.582 -0.797 1.00 33.25 H new ATOM 0 HA ALA A 2 4.384 3.565 -1.343 1.00 32.50 H new ATOM 0 HB1 ALA A 2 3.234 5.560 -2.246 1.00 44.12 H new ATOM 0 HB2 ALA A 2 2.752 4.076 -3.102 1.00 44.12 H new ATOM 0 HB3 ALA A 2 1.662 4.803 -1.897 1.00 44.12 H new ATOM 27 N ARG A 3 2.701 5.686 0.277 1.00 72.04 N ATOM 28 CA ARG A 3 2.639 6.512 1.476 1.00 1.04 C ATOM 29 C ARG A 3 1.192 6.761 1.891 1.00 31.44 C ATOM 30 O ARG A 3 0.880 6.836 3.079 1.00 22.11 O ATOM 31 CB ARG A 3 3.349 7.846 1.240 1.00 44.11 C ATOM 32 CG ARG A 3 4.772 7.696 0.725 1.00 14.02 C ATOM 33 CD ARG A 3 4.995 8.511 -0.539 1.00 5.10 C ATOM 34 NE ARG A 3 6.219 8.119 -1.234 1.00 33.33 N ATOM 35 CZ ARG A 3 7.434 8.496 -0.852 1.00 71.11 C ATOM 36 NH1 ARG A 3 7.587 9.271 0.213 1.00 63.41 N ATOM 37 NH2 ARG A 3 8.499 8.098 -1.536 1.00 72.42 N ATOM 0 H ARG A 3 2.198 6.068 -0.524 1.00 72.04 H new ATOM 0 HA ARG A 3 3.143 5.977 2.281 1.00 1.04 H new ATOM 0 HB2 ARG A 3 2.773 8.433 0.525 1.00 44.11 H new ATOM 0 HB3 ARG A 3 3.367 8.409 2.173 1.00 44.11 H new ATOM 0 HG2 ARG A 3 5.474 8.016 1.495 1.00 14.02 H new ATOM 0 HG3 ARG A 3 4.978 6.645 0.523 1.00 14.02 H new ATOM 0 HD2 ARG A 3 4.143 8.385 -1.207 1.00 5.10 H new ATOM 0 HD3 ARG A 3 5.046 9.569 -0.284 1.00 5.10 H new ATOM 0 HE ARG A 3 6.136 7.523 -2.058 1.00 33.33 H new ATOM 0 HH11 ARG A 3 6.771 9.579 0.741 1.00 63.41 H new ATOM 0 HH12 ARG A 3 8.521 9.559 0.504 1.00 63.41 H new ATOM 0 HH21 ARG A 3 8.385 7.502 -2.356 1.00 72.42 H new ATOM 0 HH22 ARG A 3 9.432 8.388 -1.242 1.00 72.42 H new ATOM 51 N GLY A 4 0.311 6.888 0.903 1.00 25.11 N ATOM 52 CA GLY A 4 -1.092 7.127 1.186 1.00 44.32 C ATOM 53 C GLY A 4 -1.776 5.917 1.789 1.00 33.10 C ATOM 54 O GLY A 4 -2.927 5.997 2.219 1.00 72.45 O ATOM 0 H GLY A 4 0.544 6.830 -0.088 1.00 25.11 H new ATOM 0 HA2 GLY A 4 -1.183 7.970 1.870 1.00 44.32 H new ATOM 0 HA3 GLY A 4 -1.603 7.408 0.265 1.00 44.32 H new ATOM 58 N TRP A 5 -1.069 4.794 1.820 1.00 63.40 N ATOM 59 CA TRP A 5 -1.617 3.560 2.374 1.00 44.44 C ATOM 60 C TRP A 5 -1.608 3.597 3.898 1.00 51.12 C ATOM 61 O TRP A 5 -1.390 2.577 4.552 1.00 2.44 O ATOM 62 CB TRP A 5 -0.818 2.355 1.876 1.00 70.33 C ATOM 63 CG TRP A 5 -1.266 1.859 0.534 1.00 22.41 C ATOM 64 CD1 TRP A 5 -1.862 0.661 0.260 1.00 22.24 C ATOM 65 CD2 TRP A 5 -1.151 2.547 -0.716 1.00 52.00 C ATOM 66 NE1 TRP A 5 -2.125 0.563 -1.085 1.00 3.02 N ATOM 67 CE2 TRP A 5 -1.699 1.708 -1.706 1.00 32.54 C ATOM 68 CE3 TRP A 5 -0.641 3.791 -1.096 1.00 12.45 C ATOM 69 CZ2 TRP A 5 -1.749 2.074 -3.048 1.00 21.21 C ATOM 70 CZ3 TRP A 5 -0.691 4.153 -2.428 1.00 50.42 C ATOM 71 CH2 TRP A 5 -1.242 3.298 -3.391 1.00 73.23 C ATOM 0 H TRP A 5 -0.115 4.711 1.468 1.00 63.40 H new ATOM 0 HA TRP A 5 -2.650 3.467 2.038 1.00 44.44 H new ATOM 0 HB2 TRP A 5 0.237 2.625 1.822 1.00 70.33 H new ATOM 0 HB3 TRP A 5 -0.904 1.546 2.602 1.00 70.33 H new ATOM 0 HD1 TRP A 5 -2.093 -0.098 0.993 1.00 22.24 H new ATOM 0 HE1 TRP A 5 -2.566 -0.233 -1.546 1.00 3.02 H new ATOM 0 HE3 TRP A 5 -0.215 4.458 -0.361 1.00 12.45 H new ATOM 0 HZ2 TRP A 5 -2.173 1.416 -3.792 1.00 21.21 H new ATOM 0 HZ3 TRP A 5 -0.298 5.112 -2.732 1.00 50.42 H new ATOM 0 HH2 TRP A 5 -1.267 3.611 -4.424 1.00 73.23 H new ATOM 82 N LYS A 6 -1.847 4.778 4.458 1.00 33.23 N ATOM 83 CA LYS A 6 -1.869 4.948 5.906 1.00 21.33 C ATOM 84 C LYS A 6 -3.200 5.534 6.366 1.00 73.44 C ATOM 85 O LYS A 6 -4.085 4.808 6.820 1.00 62.33 O ATOM 86 CB LYS A 6 -0.720 5.855 6.351 1.00 3.02 C ATOM 87 CG LYS A 6 0.507 5.095 6.825 1.00 61.14 C ATOM 88 CD LYS A 6 1.757 5.534 6.080 1.00 32.20 C ATOM 89 CE LYS A 6 3.018 5.191 6.858 1.00 42.41 C ATOM 90 NZ LYS A 6 3.429 6.300 7.764 1.00 62.51 N ATOM 0 H LYS A 6 -2.028 5.632 3.931 1.00 33.23 H new ATOM 0 HA LYS A 6 -1.747 3.966 6.363 1.00 21.33 H new ATOM 0 HB2 LYS A 6 -0.438 6.503 5.521 1.00 3.02 H new ATOM 0 HB3 LYS A 6 -1.070 6.502 7.156 1.00 3.02 H new ATOM 0 HG2 LYS A 6 0.645 5.255 7.894 1.00 61.14 H new ATOM 0 HG3 LYS A 6 0.352 4.026 6.680 1.00 61.14 H new ATOM 0 HD2 LYS A 6 1.788 5.051 5.103 1.00 32.20 H new ATOM 0 HD3 LYS A 6 1.718 6.609 5.903 1.00 32.20 H new ATOM 0 HE2 LYS A 6 2.849 4.287 7.443 1.00 42.41 H new ATOM 0 HE3 LYS A 6 3.827 4.973 6.161 1.00 42.41 H new ATOM 0 HZ1 LYS A 6 4.292 6.028 8.276 1.00 62.51 H new ATOM 0 HZ2 LYS A 6 3.615 7.156 7.203 1.00 62.51 H new ATOM 0 HZ3 LYS A 6 2.667 6.492 8.446 1.00 62.51 H new ATOM 104 N ARG A 7 -3.336 6.850 6.243 1.00 30.10 N ATOM 105 CA ARG A 7 -4.560 7.532 6.645 1.00 2.54 C ATOM 106 C ARG A 7 -5.568 7.562 5.500 1.00 23.02 C ATOM 107 O ARG A 7 -6.521 6.783 5.477 1.00 63.21 O ATOM 108 CB ARG A 7 -4.247 8.959 7.101 1.00 52.13 C ATOM 109 CG ARG A 7 -3.890 9.064 8.574 1.00 25.43 C ATOM 110 CD ARG A 7 -2.395 9.264 8.772 1.00 52.30 C ATOM 111 NE ARG A 7 -2.069 10.647 9.111 1.00 23.33 N ATOM 112 CZ ARG A 7 -0.832 11.075 9.342 1.00 75.44 C ATOM 113 NH1 ARG A 7 0.189 10.232 9.269 1.00 74.02 N ATOM 114 NH2 ARG A 7 -0.616 12.348 9.645 1.00 45.11 N ATOM 0 H ARG A 7 -2.614 7.465 5.868 1.00 30.10 H new ATOM 0 HA ARG A 7 -4.998 6.979 7.476 1.00 2.54 H new ATOM 0 HB2 ARG A 7 -3.420 9.348 6.507 1.00 52.13 H new ATOM 0 HB3 ARG A 7 -5.110 9.593 6.899 1.00 52.13 H new ATOM 0 HG2 ARG A 7 -4.432 9.897 9.022 1.00 25.43 H new ATOM 0 HG3 ARG A 7 -4.209 8.160 9.092 1.00 25.43 H new ATOM 0 HD2 ARG A 7 -2.043 8.604 9.564 1.00 52.30 H new ATOM 0 HD3 ARG A 7 -1.867 8.980 7.862 1.00 52.30 H new ATOM 0 HE ARG A 7 -2.832 11.321 9.174 1.00 23.33 H new ATOM 0 HH11 ARG A 7 0.026 9.253 9.035 1.00 74.02 H new ATOM 0 HH12 ARG A 7 1.137 10.563 9.447 1.00 74.02 H new ATOM 0 HH21 ARG A 7 -1.399 12.999 9.701 1.00 45.11 H new ATOM 0 HH22 ARG A 7 0.333 12.676 9.822 1.00 45.11 H new ATOM 128 N LYS A 8 -5.351 8.467 4.551 1.00 20.44 N ATOM 129 CA LYS A 8 -6.239 8.599 3.402 1.00 23.52 C ATOM 130 C LYS A 8 -6.004 7.472 2.401 1.00 23.11 C ATOM 131 O LYS A 8 -5.762 7.720 1.219 1.00 33.30 O ATOM 132 CB LYS A 8 -6.027 9.953 2.721 1.00 32.43 C ATOM 133 CG LYS A 8 -4.577 10.239 2.373 1.00 24.45 C ATOM 134 CD LYS A 8 -4.326 10.111 0.880 1.00 4.23 C ATOM 135 CE LYS A 8 -3.230 11.058 0.416 1.00 3.55 C ATOM 136 NZ LYS A 8 -2.817 10.784 -0.988 1.00 14.30 N ATOM 0 H LYS A 8 -4.567 9.120 4.555 1.00 20.44 H new ATOM 0 HA LYS A 8 -7.267 8.536 3.759 1.00 23.52 H new ATOM 0 HB2 LYS A 8 -6.624 9.989 1.810 1.00 32.43 H new ATOM 0 HB3 LYS A 8 -6.397 10.742 3.376 1.00 32.43 H new ATOM 0 HG2 LYS A 8 -4.314 11.244 2.702 1.00 24.45 H new ATOM 0 HG3 LYS A 8 -3.929 9.548 2.912 1.00 24.45 H new ATOM 0 HD2 LYS A 8 -4.045 9.085 0.644 1.00 4.23 H new ATOM 0 HD3 LYS A 8 -5.246 10.323 0.336 1.00 4.23 H new ATOM 0 HE2 LYS A 8 -3.581 12.087 0.497 1.00 3.55 H new ATOM 0 HE3 LYS A 8 -2.366 10.963 1.074 1.00 3.55 H new ATOM 0 HZ1 LYS A 8 -2.069 11.451 -1.266 1.00 14.30 H new ATOM 0 HZ2 LYS A 8 -2.458 9.811 -1.061 1.00 14.30 H new ATOM 0 HZ3 LYS A 8 -3.635 10.899 -1.619 1.00 14.30 H new ATOM 150 N CYS A 9 -6.077 6.236 2.881 1.00 73.50 N ATOM 151 CA CYS A 9 -5.873 5.071 2.027 1.00 32.42 C ATOM 152 C CYS A 9 -6.547 5.265 0.673 1.00 63.44 C ATOM 153 O CYS A 9 -7.760 5.114 0.528 1.00 61.34 O ATOM 154 CB CYS A 9 -6.418 3.813 2.706 1.00 52.21 C ATOM 155 SG CYS A 9 -5.476 3.291 4.158 1.00 31.21 S ATOM 0 H CYS A 9 -6.276 6.014 3.857 1.00 73.50 H new ATOM 0 HA CYS A 9 -4.802 4.953 1.866 1.00 32.42 H new ATOM 0 HB2 CYS A 9 -7.452 3.992 3.002 1.00 52.21 H new ATOM 0 HB3 CYS A 9 -6.430 2.998 1.982 1.00 52.21 H new ATOM 0 HG CYS A 9 -5.163 4.333 4.870 1.00 31.21 H new ATOM 161 N PRO A 10 -5.743 5.609 -0.344 1.00 43.23 N ATOM 162 CA PRO A 10 -6.239 5.833 -1.705 1.00 72.33 C ATOM 163 C PRO A 10 -6.696 4.541 -2.375 1.00 41.22 C ATOM 164 O PRO A 10 -7.696 4.523 -3.094 1.00 62.43 O ATOM 165 CB PRO A 10 -5.025 6.413 -2.435 1.00 12.21 C ATOM 166 CG PRO A 10 -3.848 5.901 -1.679 1.00 72.30 C ATOM 167 CD PRO A 10 -4.287 5.806 -0.244 1.00 1.52 C ATOM 0 HA PRO A 10 -7.112 6.485 -1.718 1.00 72.33 H new ATOM 0 HB2 PRO A 10 -4.998 6.091 -3.476 1.00 12.21 H new ATOM 0 HB3 PRO A 10 -5.049 7.503 -2.439 1.00 12.21 H new ATOM 0 HG2 PRO A 10 -3.535 4.928 -2.057 1.00 72.30 H new ATOM 0 HG3 PRO A 10 -2.995 6.572 -1.783 1.00 72.30 H new ATOM 0 HD2 PRO A 10 -3.804 4.975 0.270 1.00 1.52 H new ATOM 0 HD3 PRO A 10 -4.041 6.711 0.312 1.00 1.52 H new ATOM 175 N LEU A 11 -5.958 3.463 -2.135 1.00 33.21 N ATOM 176 CA LEU A 11 -6.288 2.166 -2.715 1.00 32.52 C ATOM 177 C LEU A 11 -6.477 1.114 -1.626 1.00 13.42 C ATOM 178 O LEU A 11 -7.331 0.234 -1.739 1.00 44.23 O ATOM 179 CB LEU A 11 -5.189 1.723 -3.682 1.00 24.44 C ATOM 180 CG LEU A 11 -5.214 0.252 -4.098 1.00 64.42 C ATOM 181 CD1 LEU A 11 -4.620 0.080 -5.488 1.00 0.22 C ATOM 182 CD2 LEU A 11 -4.463 -0.602 -3.087 1.00 31.14 C ATOM 0 H LEU A 11 -5.127 3.461 -1.543 1.00 33.21 H new ATOM 0 HA LEU A 11 -7.225 2.269 -3.262 1.00 32.52 H new ATOM 0 HB2 LEU A 11 -5.256 2.335 -4.581 1.00 24.44 H new ATOM 0 HB3 LEU A 11 -4.223 1.934 -3.224 1.00 24.44 H new ATOM 0 HG LEU A 11 -6.252 -0.080 -4.124 1.00 64.42 H new ATOM 0 HD11 LEU A 11 -4.646 -0.973 -5.767 1.00 0.22 H new ATOM 0 HD12 LEU A 11 -5.200 0.660 -6.206 1.00 0.22 H new ATOM 0 HD13 LEU A 11 -3.588 0.430 -5.488 1.00 0.22 H new ATOM 0 HD21 LEU A 11 -4.492 -1.646 -3.400 1.00 31.14 H new ATOM 0 HD22 LEU A 11 -3.427 -0.269 -3.028 1.00 31.14 H new ATOM 0 HD23 LEU A 11 -4.932 -0.504 -2.108 1.00 31.14 H new ATOM 194 N PHE A 12 -5.677 1.214 -0.570 1.00 30.35 N ATOM 195 CA PHE A 12 -5.757 0.272 0.541 1.00 1.23 C ATOM 196 C PHE A 12 -7.206 -0.111 0.826 1.00 31.12 C ATOM 197 O PHE A 12 -7.576 -1.282 0.753 1.00 22.23 O ATOM 198 CB PHE A 12 -5.121 0.875 1.795 1.00 11.45 C ATOM 199 CG PHE A 12 -4.208 -0.072 2.520 1.00 74.31 C ATOM 200 CD1 PHE A 12 -4.447 -1.437 2.498 1.00 4.04 C ATOM 201 CD2 PHE A 12 -3.112 0.402 3.223 1.00 75.31 C ATOM 202 CE1 PHE A 12 -3.608 -2.312 3.164 1.00 55.03 C ATOM 203 CE2 PHE A 12 -2.271 -0.468 3.890 1.00 63.34 C ATOM 204 CZ PHE A 12 -2.520 -1.827 3.861 1.00 3.31 C ATOM 0 H PHE A 12 -4.966 1.937 -0.460 1.00 30.35 H new ATOM 0 HA PHE A 12 -5.210 -0.628 0.261 1.00 1.23 H new ATOM 0 HB2 PHE A 12 -4.559 1.766 1.515 1.00 11.45 H new ATOM 0 HB3 PHE A 12 -5.911 1.197 2.474 1.00 11.45 H new ATOM 0 HD1 PHE A 12 -5.298 -1.822 1.955 1.00 4.04 H new ATOM 0 HD2 PHE A 12 -2.913 1.463 3.250 1.00 75.31 H new ATOM 0 HE1 PHE A 12 -3.804 -3.374 3.139 1.00 55.03 H new ATOM 0 HE2 PHE A 12 -1.420 -0.086 4.434 1.00 63.34 H new ATOM 0 HZ PHE A 12 -1.864 -2.508 4.383 1.00 3.31 H new ATOM 214 N GLY A 13 -8.023 0.886 1.152 1.00 41.30 N ATOM 215 CA GLY A 13 -9.422 0.634 1.444 1.00 41.21 C ATOM 216 C GLY A 13 -10.353 1.389 0.516 1.00 60.11 C ATOM 217 O GLY A 13 -11.408 1.866 0.935 1.00 23.12 O ATOM 0 H GLY A 13 -7.741 1.864 1.219 1.00 41.30 H new ATOM 0 HA2 GLY A 13 -9.620 -0.435 1.362 1.00 41.21 H new ATOM 0 HA3 GLY A 13 -9.632 0.919 2.475 1.00 41.21 H new ATOM 221 N LYS A 14 -9.963 1.500 -0.749 1.00 63.33 N ATOM 222 CA LYS A 14 -10.769 2.202 -1.741 1.00 1.35 C ATOM 223 C LYS A 14 -12.248 1.868 -1.574 1.00 40.44 C ATOM 224 O LYS A 14 -13.108 2.739 -1.699 1.00 35.20 O ATOM 225 CB LYS A 14 -10.308 1.838 -3.154 1.00 35.23 C ATOM 226 CG LYS A 14 -10.241 0.341 -3.404 1.00 50.35 C ATOM 227 CD LYS A 14 -9.696 0.032 -4.789 1.00 30.23 C ATOM 228 CE LYS A 14 -10.801 -0.405 -5.738 1.00 53.31 C ATOM 229 NZ LYS A 14 -10.428 -0.184 -7.163 1.00 21.33 N ATOM 0 H LYS A 14 -9.092 1.112 -1.112 1.00 63.33 H new ATOM 0 HA LYS A 14 -10.637 3.273 -1.588 1.00 1.35 H new ATOM 0 HB2 LYS A 14 -10.988 2.289 -3.877 1.00 35.23 H new ATOM 0 HB3 LYS A 14 -9.324 2.272 -3.329 1.00 35.23 H new ATOM 0 HG2 LYS A 14 -9.608 -0.127 -2.650 1.00 50.35 H new ATOM 0 HG3 LYS A 14 -11.236 -0.092 -3.298 1.00 50.35 H new ATOM 0 HD2 LYS A 14 -9.198 0.915 -5.190 1.00 30.23 H new ATOM 0 HD3 LYS A 14 -8.944 -0.754 -4.718 1.00 30.23 H new ATOM 0 HE2 LYS A 14 -11.019 -1.461 -5.579 1.00 53.31 H new ATOM 0 HE3 LYS A 14 -11.713 0.147 -5.512 1.00 53.31 H new ATOM 0 HZ1 LYS A 14 -11.207 -0.494 -7.778 1.00 21.33 H new ATOM 0 HZ2 LYS A 14 -10.244 0.827 -7.321 1.00 21.33 H new ATOM 0 HZ3 LYS A 14 -9.572 -0.730 -7.387 1.00 21.33 H new ATOM 243 N GLY A 15 -12.536 0.602 -1.291 1.00 31.31 N ATOM 244 CA GLY A 15 -13.912 0.176 -1.111 1.00 1.20 C ATOM 245 C GLY A 15 -14.523 0.716 0.167 1.00 31.40 C ATOM 246 O GLY A 15 -15.035 1.834 0.195 1.00 72.22 O ATOM 0 H GLY A 15 -11.841 -0.137 -1.183 1.00 31.31 H new ATOM 0 HA2 GLY A 15 -14.506 0.507 -1.963 1.00 1.20 H new ATOM 0 HA3 GLY A 15 -13.953 -0.913 -1.098 1.00 1.20 H new ATOM 250 N GLY A 16 -14.471 -0.083 1.229 1.00 10.31 N ATOM 251 CA GLY A 16 -15.029 0.338 2.501 1.00 32.41 C ATOM 252 C GLY A 16 -15.190 -0.815 3.473 1.00 52.33 C ATOM 253 O GLY A 16 -16.310 -1.210 3.797 1.00 1.44 O ATOM 0 H GLY A 16 -14.053 -1.013 1.231 1.00 10.31 H new ATOM 0 HA2 GLY A 16 -14.383 1.096 2.945 1.00 32.41 H new ATOM 0 HA3 GLY A 16 -15.999 0.805 2.332 1.00 32.41 H new TER 257 GLY A 16