USER MOD reduce.3.24.130724 H: found=0, std=0, add=135, 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 1 VAL N :NH3+ -162:sc= -0.16 (180deg=-0.958) USER MOD Single : A 6 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.011) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 CYS SG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 4.159 -2.088 -1.593 1.00 73.04 N ATOM 2 CA VAL A 1 3.862 -0.858 -0.869 1.00 23.03 C ATOM 3 C VAL A 1 4.676 0.310 -1.414 1.00 11.53 C ATOM 4 O VAL A 1 4.240 1.460 -1.364 1.00 53.14 O ATOM 5 CB VAL A 1 4.149 -1.011 0.637 1.00 53.21 C ATOM 6 CG1 VAL A 1 3.694 0.227 1.395 1.00 23.03 C ATOM 7 CG2 VAL A 1 3.473 -2.259 1.183 1.00 34.15 C ATOM 0 H1 VAL A 1 3.401 -2.780 -1.426 1.00 73.04 H new ATOM 0 H2 VAL A 1 4.225 -1.885 -2.611 1.00 73.04 H new ATOM 0 H3 VAL A 1 5.064 -2.478 -1.259 1.00 73.04 H new ATOM 0 HA VAL A 1 2.801 -0.655 -1.011 1.00 23.03 H new ATOM 0 HB VAL A 1 5.225 -1.118 0.776 1.00 53.21 H new ATOM 0 HG11 VAL A 1 3.905 0.101 2.457 1.00 23.03 H new ATOM 0 HG12 VAL A 1 4.228 1.100 1.020 1.00 23.03 H new ATOM 0 HG13 VAL A 1 2.623 0.368 1.252 1.00 23.03 H new ATOM 0 HG21 VAL A 1 3.686 -2.352 2.248 1.00 34.15 H new ATOM 0 HG22 VAL A 1 2.396 -2.184 1.034 1.00 34.15 H new ATOM 0 HG23 VAL A 1 3.852 -3.137 0.659 1.00 34.15 H new ATOM 17 N ALA A 2 5.861 0.008 -1.934 1.00 32.22 N ATOM 18 CA ALA A 2 6.735 1.033 -2.491 1.00 31.43 C ATOM 19 C ALA A 2 6.664 1.046 -4.014 1.00 12.31 C ATOM 20 O ALA A 2 7.674 0.862 -4.694 1.00 13.45 O ATOM 21 CB ALA A 2 8.168 0.812 -2.029 1.00 71.23 C ATOM 0 H ALA A 2 6.238 -0.939 -1.981 1.00 32.22 H new ATOM 0 HA ALA A 2 6.394 2.003 -2.129 1.00 31.43 H new ATOM 0 HB1 ALA A 2 8.810 1.584 -2.452 1.00 71.23 H new ATOM 0 HB2 ALA A 2 8.211 0.860 -0.941 1.00 71.23 H new ATOM 0 HB3 ALA A 2 8.511 -0.168 -2.362 1.00 71.23 H new ATOM 27 N ARG A 3 5.465 1.265 -4.544 1.00 34.43 N ATOM 28 CA ARG A 3 5.262 1.300 -5.987 1.00 41.10 C ATOM 29 C ARG A 3 5.868 2.564 -6.590 1.00 50.11 C ATOM 30 O ARG A 3 6.923 2.519 -7.221 1.00 5.05 O ATOM 31 CB ARG A 3 3.770 1.230 -6.316 1.00 13.11 C ATOM 32 CG ARG A 3 3.149 -0.131 -6.045 1.00 5.22 C ATOM 33 CD ARG A 3 3.762 -1.208 -6.927 1.00 12.33 C ATOM 34 NE ARG A 3 2.806 -2.267 -7.240 1.00 45.14 N ATOM 35 CZ ARG A 3 1.862 -2.154 -8.168 1.00 3.11 C ATOM 36 NH1 ARG A 3 1.748 -1.035 -8.869 1.00 41.35 N ATOM 37 NH2 ARG A 3 1.030 -3.162 -8.396 1.00 22.24 N ATOM 0 H ARG A 3 4.619 1.421 -3.995 1.00 34.43 H new ATOM 0 HA ARG A 3 5.763 0.434 -6.420 1.00 41.10 H new ATOM 0 HB2 ARG A 3 3.242 1.984 -5.732 1.00 13.11 H new ATOM 0 HB3 ARG A 3 3.626 1.483 -7.366 1.00 13.11 H new ATOM 0 HG2 ARG A 3 3.289 -0.394 -4.997 1.00 5.22 H new ATOM 0 HG3 ARG A 3 2.074 -0.083 -6.221 1.00 5.22 H new ATOM 0 HD2 ARG A 3 4.121 -0.758 -7.853 1.00 12.33 H new ATOM 0 HD3 ARG A 3 4.629 -1.638 -6.425 1.00 12.33 H new ATOM 0 HE ARG A 3 2.866 -3.141 -6.718 1.00 45.14 H new ATOM 0 HH11 ARG A 3 2.386 -0.258 -8.697 1.00 41.35 H new ATOM 0 HH12 ARG A 3 1.022 -0.951 -9.581 1.00 41.35 H new ATOM 0 HH21 ARG A 3 1.115 -4.025 -7.859 1.00 22.24 H new ATOM 0 HH22 ARG A 3 0.306 -3.074 -9.109 1.00 22.24 H new ATOM 51 N GLY A 4 5.191 3.691 -6.392 1.00 43.51 N ATOM 52 CA GLY A 4 5.678 4.952 -6.923 1.00 34.50 C ATOM 53 C GLY A 4 6.613 5.662 -5.965 1.00 11.02 C ATOM 54 O GLY A 4 6.448 6.851 -5.693 1.00 52.34 O ATOM 0 H GLY A 4 4.315 3.754 -5.874 1.00 43.51 H new ATOM 0 HA2 GLY A 4 6.197 4.770 -7.864 1.00 34.50 H new ATOM 0 HA3 GLY A 4 4.831 5.600 -7.146 1.00 34.50 H new ATOM 58 N TRP A 5 7.596 4.932 -5.450 1.00 51.34 N ATOM 59 CA TRP A 5 8.560 5.500 -4.515 1.00 43.20 C ATOM 60 C TRP A 5 9.870 5.835 -5.220 1.00 23.42 C ATOM 61 O TRP A 5 10.576 6.765 -4.831 1.00 43.41 O ATOM 62 CB TRP A 5 8.820 4.527 -3.364 1.00 71.43 C ATOM 63 CG TRP A 5 9.401 5.184 -2.149 1.00 40.34 C ATOM 64 CD1 TRP A 5 10.672 5.045 -1.671 1.00 24.52 C ATOM 65 CD2 TRP A 5 8.731 6.083 -1.259 1.00 4.24 C ATOM 66 NE1 TRP A 5 10.834 5.802 -0.536 1.00 15.40 N ATOM 67 CE2 TRP A 5 9.658 6.450 -0.263 1.00 32.23 C ATOM 68 CE3 TRP A 5 7.440 6.616 -1.206 1.00 65.43 C ATOM 69 CZ2 TRP A 5 9.332 7.323 0.772 1.00 75.41 C ATOM 70 CZ3 TRP A 5 7.118 7.481 -0.179 1.00 2.53 C ATOM 71 CH2 TRP A 5 8.060 7.829 0.799 1.00 64.34 C ATOM 0 H TRP A 5 7.746 3.946 -5.664 1.00 51.34 H new ATOM 0 HA TRP A 5 8.139 6.422 -4.114 1.00 43.20 H new ATOM 0 HB2 TRP A 5 7.884 4.039 -3.092 1.00 71.43 H new ATOM 0 HB3 TRP A 5 9.499 3.745 -3.705 1.00 71.43 H new ATOM 0 HD1 TRP A 5 11.438 4.430 -2.119 1.00 24.52 H new ATOM 0 HE1 TRP A 5 11.690 5.870 0.014 1.00 15.40 H new ATOM 0 HE3 TRP A 5 6.707 6.356 -1.955 1.00 65.43 H new ATOM 0 HZ2 TRP A 5 10.057 7.591 1.526 1.00 75.41 H new ATOM 0 HZ3 TRP A 5 6.123 7.897 -0.128 1.00 2.53 H new ATOM 0 HH2 TRP A 5 7.777 8.509 1.589 1.00 64.34 H new ATOM 82 N LYS A 6 10.190 5.070 -6.258 1.00 42.24 N ATOM 83 CA LYS A 6 11.415 5.286 -7.019 1.00 62.03 C ATOM 84 C LYS A 6 11.430 6.677 -7.644 1.00 54.41 C ATOM 85 O LYS A 6 12.493 7.247 -7.888 1.00 42.25 O ATOM 86 CB LYS A 6 11.555 4.223 -8.112 1.00 3.44 C ATOM 87 CG LYS A 6 10.435 4.253 -9.136 1.00 74.03 C ATOM 88 CD LYS A 6 9.769 2.894 -9.275 1.00 24.23 C ATOM 89 CE LYS A 6 8.326 3.024 -9.737 1.00 22.01 C ATOM 90 NZ LYS A 6 8.231 3.629 -11.094 1.00 51.02 N ATOM 0 H LYS A 6 9.618 4.294 -6.592 1.00 42.24 H new ATOM 0 HA LYS A 6 12.258 5.206 -6.332 1.00 62.03 H new ATOM 0 HB2 LYS A 6 12.507 4.363 -8.623 1.00 3.44 H new ATOM 0 HB3 LYS A 6 11.585 3.238 -7.647 1.00 3.44 H new ATOM 0 HG2 LYS A 6 9.692 4.995 -8.842 1.00 74.03 H new ATOM 0 HG3 LYS A 6 10.832 4.565 -10.102 1.00 74.03 H new ATOM 0 HD2 LYS A 6 10.327 2.286 -9.987 1.00 24.23 H new ATOM 0 HD3 LYS A 6 9.800 2.373 -8.318 1.00 24.23 H new ATOM 0 HE2 LYS A 6 7.857 2.040 -9.744 1.00 22.01 H new ATOM 0 HE3 LYS A 6 7.771 3.637 -9.027 1.00 22.01 H new ATOM 0 HZ1 LYS A 6 7.240 3.623 -11.408 1.00 51.02 H new ATOM 0 HZ2 LYS A 6 8.578 4.609 -11.062 1.00 51.02 H new ATOM 0 HZ3 LYS A 6 8.809 3.078 -11.761 1.00 51.02 H new ATOM 104 N ARG A 7 10.243 7.219 -7.899 1.00 1.13 N ATOM 105 CA ARG A 7 10.120 8.544 -8.495 1.00 1.04 C ATOM 106 C ARG A 7 10.896 9.579 -7.685 1.00 31.44 C ATOM 107 O ARG A 7 11.969 10.025 -8.092 1.00 14.11 O ATOM 108 CB ARG A 7 8.648 8.951 -8.586 1.00 3.04 C ATOM 109 CG ARG A 7 7.910 8.309 -9.748 1.00 75.23 C ATOM 110 CD ARG A 7 8.300 8.942 -11.075 1.00 11.25 C ATOM 111 NE ARG A 7 7.375 10.002 -11.468 1.00 62.33 N ATOM 112 CZ ARG A 7 6.160 9.774 -11.955 1.00 24.40 C ATOM 113 NH1 ARG A 7 5.726 8.530 -12.107 1.00 1.15 N ATOM 114 NH2 ARG A 7 5.377 10.791 -12.291 1.00 21.43 N ATOM 0 H ARG A 7 9.353 6.761 -7.702 1.00 1.13 H new ATOM 0 HA ARG A 7 10.542 8.504 -9.499 1.00 1.04 H new ATOM 0 HB2 ARG A 7 8.147 8.683 -7.656 1.00 3.04 H new ATOM 0 HB3 ARG A 7 8.585 10.035 -8.681 1.00 3.04 H new ATOM 0 HG2 ARG A 7 8.130 7.242 -9.775 1.00 75.23 H new ATOM 0 HG3 ARG A 7 6.835 8.410 -9.598 1.00 75.23 H new ATOM 0 HD2 ARG A 7 9.308 9.350 -11.000 1.00 11.25 H new ATOM 0 HD3 ARG A 7 8.323 8.175 -11.850 1.00 11.25 H new ATOM 0 HE ARG A 7 7.678 10.970 -11.363 1.00 62.33 H new ATOM 0 HH11 ARG A 7 6.325 7.746 -11.850 1.00 1.15 H new ATOM 0 HH12 ARG A 7 4.793 8.358 -12.481 1.00 1.15 H new ATOM 0 HH21 ARG A 7 5.708 11.749 -12.176 1.00 21.43 H new ATOM 0 HH22 ARG A 7 4.444 10.615 -12.665 1.00 21.43 H new ATOM 128 N LYS A 8 10.346 9.956 -6.535 1.00 50.25 N ATOM 129 CA LYS A 8 10.985 10.937 -5.667 1.00 2.43 C ATOM 130 C LYS A 8 12.231 10.352 -5.009 1.00 51.22 C ATOM 131 O LYS A 8 13.148 11.084 -4.634 1.00 61.33 O ATOM 132 CB LYS A 8 10.005 11.414 -4.593 1.00 35.43 C ATOM 133 CG LYS A 8 8.605 11.678 -5.121 1.00 3.30 C ATOM 134 CD LYS A 8 8.627 12.632 -6.303 1.00 51.25 C ATOM 135 CE LYS A 8 7.224 12.908 -6.823 1.00 1.34 C ATOM 136 NZ LYS A 8 7.224 13.936 -7.900 1.00 13.30 N ATOM 0 H LYS A 8 9.459 9.596 -6.183 1.00 50.25 H new ATOM 0 HA LYS A 8 11.284 11.787 -6.280 1.00 2.43 H new ATOM 0 HB2 LYS A 8 9.951 10.664 -3.803 1.00 35.43 H new ATOM 0 HB3 LYS A 8 10.392 12.327 -4.140 1.00 35.43 H new ATOM 0 HG2 LYS A 8 8.144 10.737 -5.420 1.00 3.30 H new ATOM 0 HG3 LYS A 8 7.988 12.096 -4.326 1.00 3.30 H new ATOM 0 HD2 LYS A 8 9.097 13.570 -6.006 1.00 51.25 H new ATOM 0 HD3 LYS A 8 9.236 12.209 -7.102 1.00 51.25 H new ATOM 0 HE2 LYS A 8 6.789 11.984 -7.203 1.00 1.34 H new ATOM 0 HE3 LYS A 8 6.591 13.243 -6.001 1.00 1.34 H new ATOM 0 HZ1 LYS A 8 6.250 14.096 -8.228 1.00 13.30 H new ATOM 0 HZ2 LYS A 8 7.615 14.826 -7.530 1.00 13.30 H new ATOM 0 HZ3 LYS A 8 7.807 13.605 -8.695 1.00 13.30 H new ATOM 150 N CYS A 9 12.257 9.031 -4.874 1.00 5.12 N ATOM 151 CA CYS A 9 13.392 8.348 -4.262 1.00 33.10 C ATOM 152 C CYS A 9 14.098 7.452 -5.275 1.00 12.42 C ATOM 153 O CYS A 9 14.011 6.225 -5.222 1.00 43.40 O ATOM 154 CB CYS A 9 12.928 7.517 -3.065 1.00 11.14 C ATOM 155 SG CYS A 9 14.200 7.264 -1.804 1.00 53.54 S ATOM 0 H CYS A 9 11.506 8.412 -5.180 1.00 5.12 H new ATOM 0 HA CYS A 9 14.098 9.104 -3.919 1.00 33.10 H new ATOM 0 HB2 CYS A 9 12.070 8.008 -2.606 1.00 11.14 H new ATOM 0 HB3 CYS A 9 12.587 6.545 -3.421 1.00 11.14 H new ATOM 0 HG CYS A 9 13.712 6.552 -0.832 1.00 53.54 H new ATOM 161 N PRO A 10 14.813 8.078 -6.221 1.00 52.43 N ATOM 162 CA PRO A 10 15.547 7.357 -7.265 1.00 51.55 C ATOM 163 C PRO A 10 16.753 6.607 -6.713 1.00 23.54 C ATOM 164 O PRO A 10 17.199 5.615 -7.292 1.00 3.12 O ATOM 165 CB PRO A 10 15.999 8.470 -8.214 1.00 54.43 C ATOM 166 CG PRO A 10 16.054 9.693 -7.365 1.00 52.10 C ATOM 167 CD PRO A 10 14.960 9.538 -6.345 1.00 0.42 C ATOM 0 HA PRO A 10 14.932 6.594 -7.742 1.00 51.55 H new ATOM 0 HB2 PRO A 10 16.973 8.247 -8.650 1.00 54.43 H new ATOM 0 HB3 PRO A 10 15.300 8.593 -9.041 1.00 54.43 H new ATOM 0 HG2 PRO A 10 17.027 9.790 -6.883 1.00 52.10 H new ATOM 0 HG3 PRO A 10 15.905 10.591 -7.964 1.00 52.10 H new ATOM 0 HD2 PRO A 10 15.230 9.997 -5.394 1.00 0.42 H new ATOM 0 HD3 PRO A 10 14.034 10.009 -6.675 1.00 0.42 H new ATOM 175 N LEU A 11 17.278 7.084 -5.589 1.00 55.02 N ATOM 176 CA LEU A 11 18.433 6.457 -4.957 1.00 61.02 C ATOM 177 C LEU A 11 18.088 5.058 -4.456 1.00 55.40 C ATOM 178 O LEU A 11 18.938 4.168 -4.432 1.00 51.31 O ATOM 179 CB LEU A 11 18.934 7.318 -3.796 1.00 72.11 C ATOM 180 CG LEU A 11 19.636 8.621 -4.181 1.00 32.34 C ATOM 181 CD1 LEU A 11 19.929 9.454 -2.943 1.00 4.31 C ATOM 182 CD2 LEU A 11 20.918 8.330 -4.946 1.00 62.34 C ATOM 0 H LEU A 11 16.922 7.903 -5.097 1.00 55.02 H new ATOM 0 HA LEU A 11 19.222 6.370 -5.704 1.00 61.02 H new ATOM 0 HB2 LEU A 11 18.085 7.561 -3.157 1.00 72.11 H new ATOM 0 HB3 LEU A 11 19.622 6.721 -3.198 1.00 72.11 H new ATOM 0 HG LEU A 11 18.972 9.192 -4.830 1.00 32.34 H new ATOM 0 HD11 LEU A 11 20.429 10.377 -3.236 1.00 4.31 H new ATOM 0 HD12 LEU A 11 18.994 9.692 -2.435 1.00 4.31 H new ATOM 0 HD13 LEU A 11 20.574 8.890 -2.269 1.00 4.31 H new ATOM 0 HD21 LEU A 11 21.404 9.269 -5.212 1.00 62.34 H new ATOM 0 HD22 LEU A 11 21.588 7.738 -4.322 1.00 62.34 H new ATOM 0 HD23 LEU A 11 20.682 7.774 -5.853 1.00 62.34 H new ATOM 194 N PHE A 12 16.833 4.871 -4.058 1.00 45.12 N ATOM 195 CA PHE A 12 16.375 3.580 -3.559 1.00 15.23 C ATOM 196 C PHE A 12 15.364 2.955 -4.515 1.00 55.15 C ATOM 197 O PHE A 12 14.332 2.435 -4.093 1.00 13.11 O ATOM 198 CB PHE A 12 15.750 3.739 -2.171 1.00 53.31 C ATOM 199 CG PHE A 12 15.780 2.480 -1.352 1.00 54.44 C ATOM 200 CD1 PHE A 12 14.602 1.859 -0.969 1.00 52.42 C ATOM 201 CD2 PHE A 12 16.986 1.918 -0.966 1.00 15.45 C ATOM 202 CE1 PHE A 12 14.626 0.701 -0.216 1.00 73.41 C ATOM 203 CE2 PHE A 12 17.016 0.760 -0.213 1.00 33.41 C ATOM 204 CZ PHE A 12 15.834 0.151 0.163 1.00 24.34 C ATOM 0 H PHE A 12 16.116 5.597 -4.072 1.00 45.12 H new ATOM 0 HA PHE A 12 17.239 2.919 -3.488 1.00 15.23 H new ATOM 0 HB2 PHE A 12 16.277 4.526 -1.632 1.00 53.31 H new ATOM 0 HB3 PHE A 12 14.716 4.066 -2.282 1.00 53.31 H new ATOM 0 HD1 PHE A 12 13.654 2.285 -1.263 1.00 52.42 H new ATOM 0 HD2 PHE A 12 17.913 2.390 -1.257 1.00 15.45 H new ATOM 0 HE1 PHE A 12 13.701 0.227 0.076 1.00 73.41 H new ATOM 0 HE2 PHE A 12 17.962 0.331 0.081 1.00 33.41 H new ATOM 0 HZ PHE A 12 15.855 -0.754 0.752 1.00 24.34 H new ATOM 214 N GLY A 13 15.668 3.011 -5.809 1.00 23.34 N ATOM 215 CA GLY A 13 14.777 2.448 -6.806 1.00 30.53 C ATOM 216 C GLY A 13 15.295 1.142 -7.376 1.00 4.23 C ATOM 217 O GLY A 13 14.972 0.777 -8.506 1.00 52.22 O ATOM 0 H GLY A 13 16.516 3.437 -6.184 1.00 23.34 H new ATOM 0 HA2 GLY A 13 13.796 2.283 -6.360 1.00 30.53 H new ATOM 0 HA3 GLY A 13 14.642 3.166 -7.615 1.00 30.53 H new ATOM 221 N LYS A 14 16.104 0.436 -6.593 1.00 3.43 N ATOM 222 CA LYS A 14 16.670 -0.836 -7.025 1.00 20.01 C ATOM 223 C LYS A 14 15.728 -1.990 -6.695 1.00 45.05 C ATOM 224 O LYS A 14 15.675 -2.986 -7.416 1.00 42.42 O ATOM 225 CB LYS A 14 18.029 -1.066 -6.359 1.00 35.21 C ATOM 226 CG LYS A 14 17.939 -1.306 -4.862 1.00 20.42 C ATOM 227 CD LYS A 14 19.180 -0.806 -4.142 1.00 30.24 C ATOM 228 CE LYS A 14 20.297 -1.838 -4.173 1.00 33.51 C ATOM 229 NZ LYS A 14 21.084 -1.843 -2.909 1.00 15.24 N ATOM 0 H LYS A 14 16.382 0.724 -5.655 1.00 3.43 H new ATOM 0 HA LYS A 14 16.804 -0.797 -8.106 1.00 20.01 H new ATOM 0 HB2 LYS A 14 18.514 -1.923 -6.827 1.00 35.21 H new ATOM 0 HB3 LYS A 14 18.665 -0.200 -6.542 1.00 35.21 H new ATOM 0 HG2 LYS A 14 17.058 -0.802 -4.464 1.00 20.42 H new ATOM 0 HG3 LYS A 14 17.810 -2.371 -4.670 1.00 20.42 H new ATOM 0 HD2 LYS A 14 19.524 0.118 -4.607 1.00 30.24 H new ATOM 0 HD3 LYS A 14 18.931 -0.569 -3.108 1.00 30.24 H new ATOM 0 HE2 LYS A 14 19.872 -2.828 -4.340 1.00 33.51 H new ATOM 0 HE3 LYS A 14 20.960 -1.630 -5.013 1.00 33.51 H new ATOM 0 HZ1 LYS A 14 21.835 -2.560 -2.971 1.00 15.24 H new ATOM 0 HZ2 LYS A 14 21.511 -0.906 -2.762 1.00 15.24 H new ATOM 0 HZ3 LYS A 14 20.457 -2.067 -2.110 1.00 15.24 H new ATOM 243 N GLY A 15 14.986 -1.848 -5.602 1.00 34.22 N ATOM 244 CA GLY A 15 14.055 -2.886 -5.197 1.00 42.14 C ATOM 245 C GLY A 15 12.854 -2.978 -6.117 1.00 13.31 C ATOM 246 O GLY A 15 12.935 -3.555 -7.200 1.00 40.55 O ATOM 0 H GLY A 15 15.012 -1.033 -4.989 1.00 34.22 H new ATOM 0 HA2 GLY A 15 14.571 -3.846 -5.181 1.00 42.14 H new ATOM 0 HA3 GLY A 15 13.716 -2.689 -4.180 1.00 42.14 H new ATOM 250 N GLY A 16 11.733 -2.408 -5.683 1.00 62.20 N ATOM 251 CA GLY A 16 10.525 -2.441 -6.486 1.00 60.24 C ATOM 252 C GLY A 16 9.305 -2.844 -5.682 1.00 71.32 C ATOM 253 O GLY A 16 9.065 -2.314 -4.598 1.00 1.32 O ATOM 0 H GLY A 16 11.641 -1.924 -4.790 1.00 62.20 H new ATOM 0 HA2 GLY A 16 10.358 -1.458 -6.926 1.00 60.24 H new ATOM 0 HA3 GLY A 16 10.660 -3.140 -7.311 1.00 60.24 H new TER 257 GLY A 16