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+ -162:sc= -0.108 (180deg=-0.688) 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 180:sc= -0.0509 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 1.686 -1.338 -1.862 1.00 23.20 N ATOM 2 CA VAL A 1 0.955 -0.488 -0.930 1.00 53.04 C ATOM 3 C VAL A 1 1.122 0.986 -1.284 1.00 31.41 C ATOM 4 O VAL A 1 2.150 1.392 -1.823 1.00 45.14 O ATOM 5 CB VAL A 1 1.422 -0.713 0.520 1.00 53.20 C ATOM 6 CG1 VAL A 1 0.524 0.036 1.493 1.00 54.45 C ATOM 7 CG2 VAL A 1 1.452 -2.199 0.845 1.00 15.54 C ATOM 0 H1 VAL A 1 1.325 -2.312 -1.800 1.00 23.20 H new ATOM 0 H2 VAL A 1 1.557 -0.982 -2.831 1.00 23.20 H new ATOM 0 H3 VAL A 1 2.698 -1.328 -1.621 1.00 23.20 H new ATOM 0 HA VAL A 1 -0.097 -0.761 -1.011 1.00 53.04 H new ATOM 0 HB VAL A 1 2.434 -0.321 0.622 1.00 53.20 H new ATOM 0 HG11 VAL A 1 0.870 -0.135 2.513 1.00 54.45 H new ATOM 0 HG12 VAL A 1 0.558 1.103 1.272 1.00 54.45 H new ATOM 0 HG13 VAL A 1 -0.500 -0.322 1.392 1.00 54.45 H new ATOM 0 HG21 VAL A 1 1.784 -2.340 1.874 1.00 15.54 H new ATOM 0 HG22 VAL A 1 0.453 -2.618 0.726 1.00 15.54 H new ATOM 0 HG23 VAL A 1 2.141 -2.706 0.169 1.00 15.54 H new ATOM 17 N ALA A 2 0.103 1.782 -0.976 1.00 23.45 N ATOM 18 CA ALA A 2 0.138 3.211 -1.258 1.00 42.12 C ATOM 19 C ALA A 2 0.451 4.012 0.001 1.00 45.21 C ATOM 20 O ALA A 2 -0.362 4.818 0.454 1.00 61.22 O ATOM 21 CB ALA A 2 -1.185 3.663 -1.858 1.00 31.00 C ATOM 0 H ALA A 2 -0.757 1.461 -0.531 1.00 23.45 H new ATOM 0 HA ALA A 2 0.934 3.394 -1.980 1.00 42.12 H new ATOM 0 HB1 ALA A 2 -1.145 4.733 -2.064 1.00 31.00 H new ATOM 0 HB2 ALA A 2 -1.367 3.122 -2.786 1.00 31.00 H new ATOM 0 HB3 ALA A 2 -1.992 3.459 -1.154 1.00 31.00 H new ATOM 27 N ARG A 3 1.635 3.785 0.562 1.00 14.20 N ATOM 28 CA ARG A 3 2.054 4.485 1.770 1.00 20.24 C ATOM 29 C ARG A 3 2.909 5.701 1.426 1.00 62.44 C ATOM 30 O ARG A 3 2.884 6.710 2.129 1.00 74.24 O ATOM 31 CB ARG A 3 2.836 3.541 2.686 1.00 12.23 C ATOM 32 CG ARG A 3 4.056 2.922 2.024 1.00 2.55 C ATOM 33 CD ARG A 3 4.110 1.420 2.250 1.00 24.41 C ATOM 34 NE ARG A 3 5.445 0.972 2.638 1.00 44.20 N ATOM 35 CZ ARG A 3 5.957 1.152 3.850 1.00 4.33 C ATOM 36 NH1 ARG A 3 5.250 1.767 4.788 1.00 53.11 N ATOM 37 NH2 ARG A 3 7.180 0.717 4.127 1.00 32.50 N ATOM 0 H ARG A 3 2.320 3.122 0.199 1.00 14.20 H new ATOM 0 HA ARG A 3 1.159 4.828 2.290 1.00 20.24 H new ATOM 0 HB2 ARG A 3 3.153 4.089 3.573 1.00 12.23 H new ATOM 0 HB3 ARG A 3 2.173 2.744 3.024 1.00 12.23 H new ATOM 0 HG2 ARG A 3 4.035 3.130 0.954 1.00 2.55 H new ATOM 0 HG3 ARG A 3 4.960 3.384 2.421 1.00 2.55 H new ATOM 0 HD2 ARG A 3 3.396 1.144 3.026 1.00 24.41 H new ATOM 0 HD3 ARG A 3 3.806 0.905 1.339 1.00 24.41 H new ATOM 0 HE ARG A 3 6.015 0.495 1.940 1.00 44.20 H new ATOM 0 HH11 ARG A 3 4.310 2.103 4.580 1.00 53.11 H new ATOM 0 HH12 ARG A 3 5.646 1.904 5.718 1.00 53.11 H new ATOM 0 HH21 ARG A 3 7.728 0.244 3.408 1.00 32.50 H new ATOM 0 HH22 ARG A 3 7.572 0.856 5.058 1.00 32.50 H new ATOM 51 N GLY A 4 3.667 5.596 0.338 1.00 71.30 N ATOM 52 CA GLY A 4 4.520 6.693 -0.081 1.00 34.14 C ATOM 53 C GLY A 4 3.740 7.967 -0.340 1.00 70.30 C ATOM 54 O GLY A 4 4.307 9.059 -0.345 1.00 43.15 O ATOM 0 H GLY A 4 3.705 4.771 -0.260 1.00 71.30 H new ATOM 0 HA2 GLY A 4 5.270 6.880 0.687 1.00 34.14 H new ATOM 0 HA3 GLY A 4 5.055 6.408 -0.987 1.00 34.14 H new ATOM 58 N TRP A 5 2.437 7.827 -0.557 1.00 63.01 N ATOM 59 CA TRP A 5 1.579 8.976 -0.820 1.00 51.44 C ATOM 60 C TRP A 5 0.602 9.201 0.329 1.00 62.03 C ATOM 61 O TRP A 5 -0.464 9.788 0.145 1.00 75.43 O ATOM 62 CB TRP A 5 0.810 8.776 -2.128 1.00 4.24 C ATOM 63 CG TRP A 5 1.683 8.833 -3.345 1.00 4.05 C ATOM 64 CD1 TRP A 5 1.962 7.807 -4.202 1.00 55.43 C ATOM 65 CD2 TRP A 5 2.393 9.975 -3.837 1.00 62.43 C ATOM 66 NE1 TRP A 5 2.802 8.243 -5.199 1.00 34.43 N ATOM 67 CE2 TRP A 5 3.081 9.569 -4.998 1.00 75.40 C ATOM 68 CE3 TRP A 5 2.514 11.300 -3.413 1.00 15.44 C ATOM 69 CZ2 TRP A 5 3.876 10.442 -5.735 1.00 60.53 C ATOM 70 CZ3 TRP A 5 3.304 12.165 -4.145 1.00 53.53 C ATOM 71 CH2 TRP A 5 3.976 11.734 -5.296 1.00 70.24 C ATOM 0 H TRP A 5 1.952 6.930 -0.556 1.00 63.01 H new ATOM 0 HA TRP A 5 2.213 9.858 -0.911 1.00 51.44 H new ATOM 0 HB2 TRP A 5 0.302 7.812 -2.099 1.00 4.24 H new ATOM 0 HB3 TRP A 5 0.038 9.541 -2.208 1.00 4.24 H new ATOM 0 HD1 TRP A 5 1.579 6.801 -4.110 1.00 55.43 H new ATOM 0 HE1 TRP A 5 3.160 7.672 -5.965 1.00 34.43 H new ATOM 0 HE3 TRP A 5 1.999 11.643 -2.528 1.00 15.44 H new ATOM 0 HZ2 TRP A 5 4.396 10.111 -6.622 1.00 60.53 H new ATOM 0 HZ3 TRP A 5 3.405 13.191 -3.824 1.00 53.53 H new ATOM 0 HH2 TRP A 5 4.585 12.435 -5.848 1.00 70.24 H new ATOM 82 N LYS A 6 0.973 8.731 1.515 1.00 51.10 N ATOM 83 CA LYS A 6 0.130 8.882 2.695 1.00 23.24 C ATOM 84 C LYS A 6 -0.300 10.334 2.875 1.00 53.03 C ATOM 85 O LYS A 6 -1.437 10.696 2.572 1.00 73.15 O ATOM 86 CB LYS A 6 0.875 8.402 3.943 1.00 32.33 C ATOM 87 CG LYS A 6 0.397 7.054 4.456 1.00 63.14 C ATOM 88 CD LYS A 6 1.441 6.392 5.340 1.00 15.23 C ATOM 89 CE LYS A 6 0.813 5.363 6.268 1.00 51.11 C ATOM 90 NZ LYS A 6 1.707 4.191 6.482 1.00 14.31 N ATOM 0 H LYS A 6 1.852 8.242 1.685 1.00 51.10 H new ATOM 0 HA LYS A 6 -0.762 8.272 2.554 1.00 23.24 H new ATOM 0 HB2 LYS A 6 1.940 8.339 3.719 1.00 32.33 H new ATOM 0 HB3 LYS A 6 0.759 9.144 4.733 1.00 32.33 H new ATOM 0 HG2 LYS A 6 -0.527 7.185 5.018 1.00 63.14 H new ATOM 0 HG3 LYS A 6 0.168 6.403 3.612 1.00 63.14 H new ATOM 0 HD2 LYS A 6 2.194 5.910 4.717 1.00 15.23 H new ATOM 0 HD3 LYS A 6 1.954 7.151 5.930 1.00 15.23 H new ATOM 0 HE2 LYS A 6 0.588 5.829 7.228 1.00 51.11 H new ATOM 0 HE3 LYS A 6 -0.134 5.025 5.848 1.00 51.11 H new ATOM 0 HZ1 LYS A 6 1.243 3.513 7.120 1.00 14.31 H new ATOM 0 HZ2 LYS A 6 1.901 3.731 5.570 1.00 14.31 H new ATOM 0 HZ3 LYS A 6 2.601 4.510 6.906 1.00 14.31 H new ATOM 104 N ARG A 7 0.615 11.161 3.368 1.00 44.54 N ATOM 105 CA ARG A 7 0.330 12.574 3.587 1.00 53.35 C ATOM 106 C ARG A 7 1.281 13.453 2.779 1.00 21.25 C ATOM 107 O ARG A 7 0.926 13.954 1.712 1.00 4.03 O ATOM 108 CB ARG A 7 0.442 12.915 5.074 1.00 71.33 C ATOM 109 CG ARG A 7 -0.661 12.305 5.923 1.00 14.10 C ATOM 110 CD ARG A 7 -2.035 12.787 5.482 1.00 64.21 C ATOM 111 NE ARG A 7 -3.002 12.760 6.576 1.00 63.21 N ATOM 112 CZ ARG A 7 -4.315 12.851 6.398 1.00 20.43 C ATOM 113 NH1 ARG A 7 -4.815 12.973 5.177 1.00 51.15 N ATOM 114 NH2 ARG A 7 -5.131 12.818 7.444 1.00 1.32 N ATOM 0 H ARG A 7 1.561 10.877 3.624 1.00 44.54 H new ATOM 0 HA ARG A 7 -0.689 12.769 3.253 1.00 53.35 H new ATOM 0 HB2 ARG A 7 1.407 12.571 5.445 1.00 71.33 H new ATOM 0 HB3 ARG A 7 0.423 13.998 5.192 1.00 71.33 H new ATOM 0 HG2 ARG A 7 -0.616 11.218 5.854 1.00 14.10 H new ATOM 0 HG3 ARG A 7 -0.502 12.565 6.970 1.00 14.10 H new ATOM 0 HD2 ARG A 7 -1.955 13.802 5.094 1.00 64.21 H new ATOM 0 HD3 ARG A 7 -2.394 12.161 4.665 1.00 64.21 H new ATOM 0 HE ARG A 7 -2.650 12.666 7.529 1.00 63.21 H new ATOM 0 HH11 ARG A 7 -4.191 12.997 4.370 1.00 51.15 H new ATOM 0 HH12 ARG A 7 -5.824 13.043 5.044 1.00 51.15 H new ATOM 0 HH21 ARG A 7 -4.750 12.723 8.385 1.00 1.32 H new ATOM 0 HH22 ARG A 7 -6.139 12.888 7.307 1.00 1.32 H new ATOM 128 N LYS A 8 2.491 13.636 3.297 1.00 63.24 N ATOM 129 CA LYS A 8 3.495 14.453 2.625 1.00 22.22 C ATOM 130 C LYS A 8 4.750 13.638 2.329 1.00 5.35 C ATOM 131 O LYS A 8 4.974 13.215 1.195 1.00 60.13 O ATOM 132 CB LYS A 8 3.853 15.667 3.485 1.00 30.14 C ATOM 133 CG LYS A 8 3.023 16.900 3.172 1.00 23.03 C ATOM 134 CD LYS A 8 2.433 17.509 4.433 1.00 55.44 C ATOM 135 CE LYS A 8 1.650 18.777 4.125 1.00 4.10 C ATOM 136 NZ LYS A 8 1.609 19.700 5.293 1.00 52.33 N ATOM 0 H LYS A 8 2.800 13.230 4.180 1.00 63.24 H new ATOM 0 HA LYS A 8 3.075 14.796 1.680 1.00 22.22 H new ATOM 0 HB2 LYS A 8 3.722 15.409 4.536 1.00 30.14 H new ATOM 0 HB3 LYS A 8 4.908 15.904 3.344 1.00 30.14 H new ATOM 0 HG2 LYS A 8 3.644 17.639 2.666 1.00 23.03 H new ATOM 0 HG3 LYS A 8 2.220 16.634 2.485 1.00 23.03 H new ATOM 0 HD2 LYS A 8 1.778 16.784 4.917 1.00 55.44 H new ATOM 0 HD3 LYS A 8 3.233 17.736 5.138 1.00 55.44 H new ATOM 0 HE2 LYS A 8 2.104 19.287 3.275 1.00 4.10 H new ATOM 0 HE3 LYS A 8 0.633 18.514 3.834 1.00 4.10 H new ATOM 0 HZ1 LYS A 8 1.067 20.552 5.044 1.00 52.33 H new ATOM 0 HZ2 LYS A 8 1.153 19.223 6.097 1.00 52.33 H new ATOM 0 HZ3 LYS A 8 2.578 19.971 5.555 1.00 52.33 H new ATOM 150 N CYS A 9 5.565 13.422 3.356 1.00 31.42 N ATOM 151 CA CYS A 9 6.798 12.657 3.206 1.00 32.30 C ATOM 152 C CYS A 9 6.790 11.430 4.113 1.00 45.23 C ATOM 153 O CYS A 9 7.528 11.350 5.095 1.00 30.32 O ATOM 154 CB CYS A 9 8.009 13.534 3.525 1.00 50.33 C ATOM 155 SG CYS A 9 7.869 14.450 5.077 1.00 11.23 S ATOM 0 H CYS A 9 5.394 13.766 4.301 1.00 31.42 H new ATOM 0 HA CYS A 9 6.865 12.321 2.171 1.00 32.30 H new ATOM 0 HB2 CYS A 9 8.899 12.905 3.566 1.00 50.33 H new ATOM 0 HB3 CYS A 9 8.156 14.242 2.710 1.00 50.33 H new ATOM 0 HG CYS A 9 8.942 15.160 5.260 1.00 11.23 H new ATOM 161 N PRO A 10 5.936 10.452 3.778 1.00 63.31 N ATOM 162 CA PRO A 10 5.811 9.212 4.550 1.00 63.32 C ATOM 163 C PRO A 10 7.040 8.319 4.415 1.00 21.24 C ATOM 164 O PRO A 10 8.066 8.734 3.874 1.00 74.11 O ATOM 165 CB PRO A 10 4.586 8.532 3.933 1.00 63.01 C ATOM 166 CG PRO A 10 4.514 9.069 2.545 1.00 31.21 C ATOM 167 CD PRO A 10 5.027 10.480 2.620 1.00 43.22 C ATOM 0 HA PRO A 10 5.716 9.405 5.619 1.00 63.32 H new ATOM 0 HB2 PRO A 10 4.693 7.447 3.933 1.00 63.01 H new ATOM 0 HB3 PRO A 10 3.680 8.763 4.494 1.00 63.01 H new ATOM 0 HG2 PRO A 10 5.118 8.470 1.863 1.00 31.21 H new ATOM 0 HG3 PRO A 10 3.491 9.045 2.170 1.00 31.21 H new ATOM 0 HD2 PRO A 10 5.548 10.767 1.707 1.00 43.22 H new ATOM 0 HD3 PRO A 10 4.217 11.195 2.762 1.00 43.22 H new ATOM 175 N LEU A 11 6.930 7.091 4.911 1.00 44.12 N ATOM 176 CA LEU A 11 8.033 6.138 4.845 1.00 2.45 C ATOM 177 C LEU A 11 8.081 5.453 3.484 1.00 75.32 C ATOM 178 O LEU A 11 8.034 4.226 3.393 1.00 74.21 O ATOM 179 CB LEU A 11 7.895 5.091 5.952 1.00 52.30 C ATOM 180 CG LEU A 11 8.381 5.512 7.339 1.00 2.42 C ATOM 181 CD1 LEU A 11 7.209 5.642 8.299 1.00 11.32 C ATOM 182 CD2 LEU A 11 9.401 4.516 7.872 1.00 42.53 C ATOM 0 H LEU A 11 6.089 6.732 5.363 1.00 44.12 H new ATOM 0 HA LEU A 11 8.964 6.687 4.987 1.00 2.45 H new ATOM 0 HB2 LEU A 11 6.845 4.808 6.028 1.00 52.30 H new ATOM 0 HB3 LEU A 11 8.445 4.199 5.652 1.00 52.30 H new ATOM 0 HG LEU A 11 8.864 6.486 7.253 1.00 2.42 H new ATOM 0 HD11 LEU A 11 7.575 5.942 9.281 1.00 11.32 H new ATOM 0 HD12 LEU A 11 6.514 6.394 7.925 1.00 11.32 H new ATOM 0 HD13 LEU A 11 6.697 4.683 8.380 1.00 11.32 H new ATOM 0 HD21 LEU A 11 9.736 4.832 8.860 1.00 42.53 H new ATOM 0 HD22 LEU A 11 8.944 3.529 7.942 1.00 42.53 H new ATOM 0 HD23 LEU A 11 10.255 4.473 7.196 1.00 42.53 H new ATOM 194 N PHE A 12 8.176 6.253 2.427 1.00 32.11 N ATOM 195 CA PHE A 12 8.231 5.723 1.070 1.00 50.34 C ATOM 196 C PHE A 12 9.308 4.650 0.948 1.00 23.51 C ATOM 197 O PHE A 12 9.166 3.695 0.185 1.00 40.44 O ATOM 198 CB PHE A 12 8.503 6.850 0.071 1.00 71.14 C ATOM 199 CG PHE A 12 7.627 6.795 -1.148 1.00 74.21 C ATOM 200 CD1 PHE A 12 7.404 5.595 -1.804 1.00 35.23 C ATOM 201 CD2 PHE A 12 7.026 7.943 -1.638 1.00 44.43 C ATOM 202 CE1 PHE A 12 6.597 5.541 -2.925 1.00 64.42 C ATOM 203 CE2 PHE A 12 6.219 7.895 -2.759 1.00 50.30 C ATOM 204 CZ PHE A 12 6.005 6.693 -3.404 1.00 22.30 C ATOM 0 H PHE A 12 8.216 7.271 2.484 1.00 32.11 H new ATOM 0 HA PHE A 12 7.265 5.271 0.844 1.00 50.34 H new ATOM 0 HB2 PHE A 12 8.359 7.809 0.569 1.00 71.14 H new ATOM 0 HB3 PHE A 12 9.547 6.806 -0.239 1.00 71.14 H new ATOM 0 HD1 PHE A 12 7.866 4.691 -1.435 1.00 35.23 H new ATOM 0 HD2 PHE A 12 7.190 8.886 -1.138 1.00 44.43 H new ATOM 0 HE1 PHE A 12 6.430 4.599 -3.426 1.00 64.42 H new ATOM 0 HE2 PHE A 12 5.756 8.797 -3.130 1.00 50.30 H new ATOM 0 HZ PHE A 12 5.376 6.654 -4.281 1.00 22.30 H new ATOM 214 N GLY A 13 10.388 4.814 1.707 1.00 35.33 N ATOM 215 CA GLY A 13 11.474 3.852 1.670 1.00 50.30 C ATOM 216 C GLY A 13 11.654 3.130 2.990 1.00 23.42 C ATOM 217 O GLY A 13 10.798 2.346 3.400 1.00 73.10 O ATOM 0 H GLY A 13 10.530 5.596 2.347 1.00 35.33 H new ATOM 0 HA2 GLY A 13 11.282 3.122 0.883 1.00 50.30 H new ATOM 0 HA3 GLY A 13 12.400 4.364 1.410 1.00 50.30 H new ATOM 221 N LYS A 14 12.773 3.391 3.658 1.00 14.21 N ATOM 222 CA LYS A 14 13.064 2.760 4.940 1.00 43.32 C ATOM 223 C LYS A 14 13.223 3.807 6.038 1.00 44.01 C ATOM 224 O LYS A 14 12.336 3.988 6.870 1.00 35.41 O ATOM 225 CB LYS A 14 14.336 1.915 4.838 1.00 42.31 C ATOM 226 CG LYS A 14 14.143 0.616 4.076 1.00 64.50 C ATOM 227 CD LYS A 14 14.692 0.711 2.662 1.00 4.24 C ATOM 228 CE LYS A 14 14.331 -0.516 1.840 1.00 61.21 C ATOM 229 NZ LYS A 14 13.679 -0.149 0.552 1.00 5.32 N ATOM 0 H LYS A 14 13.493 4.036 3.332 1.00 14.21 H new ATOM 0 HA LYS A 14 12.225 2.114 5.198 1.00 43.32 H new ATOM 0 HB2 LYS A 14 15.114 2.502 4.349 1.00 42.31 H new ATOM 0 HB3 LYS A 14 14.693 1.688 5.843 1.00 42.31 H new ATOM 0 HG2 LYS A 14 14.641 -0.195 4.607 1.00 64.50 H new ATOM 0 HG3 LYS A 14 13.082 0.369 4.039 1.00 64.50 H new ATOM 0 HD2 LYS A 14 14.298 1.604 2.177 1.00 4.24 H new ATOM 0 HD3 LYS A 14 15.776 0.820 2.698 1.00 4.24 H new ATOM 0 HE2 LYS A 14 15.232 -1.096 1.639 1.00 61.21 H new ATOM 0 HE3 LYS A 14 13.662 -1.155 2.416 1.00 61.21 H new ATOM 0 HZ1 LYS A 14 13.448 -1.013 0.021 1.00 5.32 H new ATOM 0 HZ2 LYS A 14 12.806 0.383 0.744 1.00 5.32 H new ATOM 0 HZ3 LYS A 14 14.327 0.440 -0.010 1.00 5.32 H new ATOM 243 N GLY A 15 14.361 4.496 6.033 1.00 72.33 N ATOM 244 CA GLY A 15 14.614 5.517 7.032 1.00 23.23 C ATOM 245 C GLY A 15 14.134 6.887 6.596 1.00 23.12 C ATOM 246 O GLY A 15 13.127 7.387 7.094 1.00 33.13 O ATOM 0 H GLY A 15 15.111 4.365 5.355 1.00 72.33 H new ATOM 0 HA2 GLY A 15 14.118 5.241 7.963 1.00 23.23 H new ATOM 0 HA3 GLY A 15 15.683 5.560 7.241 1.00 23.23 H new ATOM 250 N GLY A 16 14.859 7.497 5.663 1.00 1.12 N ATOM 251 CA GLY A 16 14.487 8.813 5.177 1.00 33.14 C ATOM 252 C GLY A 16 15.533 9.409 4.257 1.00 24.30 C ATOM 253 O GLY A 16 16.380 8.692 3.723 1.00 4.45 O ATOM 0 H GLY A 16 15.697 7.103 5.235 1.00 1.12 H new ATOM 0 HA2 GLY A 16 13.537 8.746 4.647 1.00 33.14 H new ATOM 0 HA3 GLY A 16 14.332 9.480 6.025 1.00 33.14 H new TER 257 GLY A 16