USER MOD reduce.3.24.130724 H: found=0, std=0, add=136, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 137 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 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ -147:sc= -0.22 (180deg=-0.996) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 15 N CYS A 2 0.905 2.924 1.803 1.00 34.35 N ATOM 16 CA CYS A 2 1.257 3.530 3.081 1.00 1.14 C ATOM 17 C CYS A 2 0.166 4.488 3.548 1.00 60.13 C ATOM 18 O CYS A 2 -0.331 5.306 2.773 1.00 12.51 O ATOM 19 CB CYS A 2 2.590 4.274 2.967 1.00 61.14 C ATOM 20 SG CYS A 2 4.001 3.209 2.529 1.00 52.14 S ATOM 0 HA CYS A 2 1.355 2.733 3.818 1.00 1.14 H new ATOM 0 HB2 CYS A 2 2.493 5.058 2.216 1.00 61.14 H new ATOM 0 HB3 CYS A 2 2.801 4.767 3.916 1.00 61.14 H new ATOM 25 N ARG A 3 -0.203 4.381 4.821 1.00 52.34 N ATOM 26 CA ARG A 3 -1.236 5.237 5.392 1.00 73.24 C ATOM 27 C ARG A 3 -0.697 6.012 6.591 1.00 10.03 C ATOM 28 O ARG A 3 0.143 5.513 7.339 1.00 43.24 O ATOM 29 CB ARG A 3 -2.445 4.401 5.813 1.00 1.31 C ATOM 30 CG ARG A 3 -2.087 3.200 6.673 1.00 53.03 C ATOM 31 CD ARG A 3 -3.328 2.451 7.129 1.00 44.14 C ATOM 32 NE ARG A 3 -3.025 1.469 8.168 1.00 1.12 N ATOM 33 CZ ARG A 3 -3.837 0.471 8.494 1.00 52.12 C ATOM 34 NH1 ARG A 3 -4.995 0.320 7.867 1.00 32.04 N1+ ATOM 35 NH2 ARG A 3 -3.490 -0.382 9.450 1.00 23.32 N ATOM 0 H ARG A 3 0.198 3.710 5.476 1.00 52.34 H new ATOM 0 HA ARG A 3 -1.545 5.951 4.629 1.00 73.24 H new ATOM 0 HB2 ARG A 3 -3.141 5.035 6.362 1.00 1.31 H new ATOM 0 HB3 ARG A 3 -2.965 4.055 4.920 1.00 1.31 H new ATOM 0 HG2 ARG A 3 -1.441 2.527 6.109 1.00 53.03 H new ATOM 0 HG3 ARG A 3 -1.520 3.531 7.543 1.00 53.03 H new ATOM 0 HD2 ARG A 3 -4.063 3.163 7.506 1.00 44.14 H new ATOM 0 HD3 ARG A 3 -3.781 1.947 6.275 1.00 44.14 H new ATOM 0 HE ARG A 3 -2.141 1.555 8.670 1.00 1.12 H new ATOM 0 HH11 ARG A 3 -5.265 0.972 7.131 1.00 32.04 H new ATOM 0 HH12 ARG A 3 -5.616 -0.448 8.121 1.00 32.04 H new ATOM 0 HH21 ARG A 3 -2.599 -0.271 9.934 1.00 23.32 H new ATOM 0 HH22 ARG A 3 -4.114 -1.149 9.700 1.00 23.32 H new ATOM 49 N ARG A 4 -1.188 7.236 6.766 1.00 4.43 N ATOM 50 CA ARG A 4 -0.755 8.080 7.874 1.00 11.42 C ATOM 51 C ARG A 4 -1.670 7.903 9.082 1.00 42.31 C ATOM 52 O ARG A 4 -2.893 7.976 8.965 1.00 75.25 O ATOM 53 CB ARG A 4 -0.738 9.548 7.446 1.00 40.44 C ATOM 54 CG ARG A 4 0.291 10.387 8.186 1.00 14.52 C ATOM 55 CD ARG A 4 0.075 11.873 7.947 1.00 32.45 C ATOM 56 NE ARG A 4 0.471 12.274 6.600 1.00 33.32 N ATOM 57 CZ ARG A 4 0.082 13.407 6.026 1.00 12.10 C ATOM 58 NH1 ARG A 4 -0.709 14.248 6.681 1.00 31.24 N1+ ATOM 59 NH2 ARG A 4 0.484 13.702 4.797 1.00 31.11 N ATOM 0 H ARG A 4 -1.884 7.664 6.156 1.00 4.43 H new ATOM 0 HA ARG A 4 0.254 7.778 8.156 1.00 11.42 H new ATOM 0 HB2 ARG A 4 -0.538 9.603 6.376 1.00 40.44 H new ATOM 0 HB3 ARG A 4 -1.727 9.976 7.608 1.00 40.44 H new ATOM 0 HG2 ARG A 4 0.233 10.177 9.254 1.00 14.52 H new ATOM 0 HG3 ARG A 4 1.293 10.107 7.860 1.00 14.52 H new ATOM 0 HD2 ARG A 4 -0.976 12.116 8.103 1.00 32.45 H new ATOM 0 HD3 ARG A 4 0.647 12.445 8.678 1.00 32.45 H new ATOM 0 HE ARG A 4 1.080 11.650 6.071 1.00 33.32 H new ATOM 0 HH11 ARG A 4 -1.019 14.025 7.627 1.00 31.24 H new ATOM 0 HH12 ARG A 4 -1.007 15.118 6.239 1.00 31.24 H new ATOM 0 HH21 ARG A 4 1.093 13.058 4.291 1.00 31.11 H new ATOM 0 HH22 ARG A 4 0.184 14.572 4.358 1.00 31.11 H new ATOM 73 N LEU A 5 -1.067 7.668 10.244 1.00 22.32 N ATOM 74 CA LEU A 5 -1.826 7.479 11.474 1.00 33.23 C ATOM 75 C LEU A 5 -1.594 8.637 12.441 1.00 72.14 C ATOM 76 O LEU A 5 -0.506 8.785 12.999 1.00 11.43 O ATOM 77 CB LEU A 5 -1.436 6.159 12.140 1.00 41.04 C ATOM 78 CG LEU A 5 -1.539 4.910 11.264 1.00 41.01 C ATOM 79 CD1 LEU A 5 -1.196 3.665 12.067 1.00 24.33 C ATOM 80 CD2 LEU A 5 -2.932 4.793 10.663 1.00 63.04 C ATOM 0 H LEU A 5 -0.055 7.604 10.358 1.00 22.32 H new ATOM 0 HA LEU A 5 -2.885 7.450 11.217 1.00 33.23 H new ATOM 0 HB2 LEU A 5 -0.410 6.244 12.497 1.00 41.04 H new ATOM 0 HB3 LEU A 5 -2.068 6.017 13.017 1.00 41.04 H new ATOM 0 HG LEU A 5 -0.821 5.001 10.449 1.00 41.01 H new ATOM 0 HD11 LEU A 5 -1.275 2.786 11.427 1.00 24.33 H new ATOM 0 HD12 LEU A 5 -0.178 3.747 12.448 1.00 24.33 H new ATOM 0 HD13 LEU A 5 -1.889 3.569 12.903 1.00 24.33 H new ATOM 0 HD21 LEU A 5 -2.987 3.898 10.043 1.00 63.04 H new ATOM 0 HD22 LEU A 5 -3.669 4.725 11.463 1.00 63.04 H new ATOM 0 HD23 LEU A 5 -3.140 5.671 10.052 1.00 63.04 H new ATOM 92 N CYS A 6 -2.623 9.454 12.635 1.00 74.14 N ATOM 93 CA CYS A 6 -2.533 10.598 13.534 1.00 74.53 C ATOM 94 C CYS A 6 -3.159 10.275 14.888 1.00 73.45 C ATOM 95 O CYS A 6 -4.288 9.791 14.962 1.00 1.44 O ATOM 96 CB CYS A 6 -3.224 11.815 12.917 1.00 44.15 C ATOM 97 SG CYS A 6 -2.511 12.349 11.328 1.00 30.40 S ATOM 0 H CYS A 6 -3.530 9.345 12.181 1.00 74.14 H new ATOM 0 HA CYS A 6 -1.478 10.827 13.686 1.00 74.53 H new ATOM 0 HB2 CYS A 6 -4.279 11.585 12.770 1.00 44.15 H new ATOM 0 HB3 CYS A 6 -3.174 12.644 13.623 1.00 44.15 H new ATOM 102 N TYR A 7 -2.418 10.549 15.957 1.00 23.41 N ATOM 103 CA TYR A 7 -2.899 10.286 17.307 1.00 24.13 C ATOM 104 C TYR A 7 -2.207 11.196 18.319 1.00 11.14 C ATOM 105 O TYR A 7 -0.982 11.323 18.322 1.00 61.52 O ATOM 106 CB TYR A 7 -2.665 8.821 17.679 1.00 63.54 C ATOM 107 CG TYR A 7 -3.156 8.462 19.063 1.00 73.13 C ATOM 108 CD1 TYR A 7 -2.423 7.613 19.884 1.00 54.14 C ATOM 109 CD2 TYR A 7 -4.353 8.971 19.551 1.00 2.44 C ATOM 110 CE1 TYR A 7 -2.868 7.282 21.149 1.00 43.42 C ATOM 111 CE2 TYR A 7 -4.806 8.646 20.815 1.00 62.43 C ATOM 112 CZ TYR A 7 -4.060 7.801 21.610 1.00 2.21 C ATOM 113 OH TYR A 7 -4.506 7.474 22.870 1.00 53.23 O ATOM 0 H TYR A 7 -1.482 10.953 15.914 1.00 23.41 H new ATOM 0 HA TYR A 7 -3.969 10.493 17.330 1.00 24.13 H new ATOM 0 HB2 TYR A 7 -3.165 8.185 16.949 1.00 63.54 H new ATOM 0 HB3 TYR A 7 -1.599 8.604 17.613 1.00 63.54 H new ATOM 0 HD1 TYR A 7 -1.489 7.205 19.526 1.00 54.14 H new ATOM 0 HD2 TYR A 7 -4.940 9.633 18.931 1.00 2.44 H new ATOM 0 HE1 TYR A 7 -2.286 6.621 21.774 1.00 43.42 H new ATOM 0 HE2 TYR A 7 -5.739 9.051 21.179 1.00 62.43 H new ATOM 0 HH TYR A 7 -5.360 7.923 23.042 1.00 53.23 H new ATOM 123 N LYS A 8 -3.001 11.828 19.176 1.00 41.53 N ATOM 124 CA LYS A 8 -2.468 12.725 20.195 1.00 63.51 C ATOM 125 C LYS A 8 -1.815 13.947 19.556 1.00 70.33 C ATOM 126 O LYS A 8 -0.633 14.210 19.768 1.00 3.23 O ATOM 127 CB LYS A 8 -1.452 11.989 21.070 1.00 13.03 C ATOM 128 CG LYS A 8 -1.913 10.611 21.512 1.00 4.42 C ATOM 129 CD LYS A 8 -1.395 10.267 22.898 1.00 55.04 C ATOM 130 CE LYS A 8 -2.321 10.791 23.985 1.00 12.35 C ATOM 131 NZ LYS A 8 -1.978 12.186 24.381 1.00 34.54 N1+ ATOM 0 H LYS A 8 -4.017 11.736 19.185 1.00 41.53 H new ATOM 0 HA LYS A 8 -3.297 13.062 20.817 1.00 63.51 H new ATOM 0 HB2 LYS A 8 -0.516 11.890 20.520 1.00 13.03 H new ATOM 0 HB3 LYS A 8 -1.241 12.593 21.953 1.00 13.03 H new ATOM 0 HG2 LYS A 8 -3.002 10.573 21.510 1.00 4.42 H new ATOM 0 HG3 LYS A 8 -1.567 9.864 20.798 1.00 4.42 H new ATOM 0 HD2 LYS A 8 -1.296 9.186 22.993 1.00 55.04 H new ATOM 0 HD3 LYS A 8 -0.400 10.691 23.031 1.00 55.04 H new ATOM 0 HE2 LYS A 8 -3.352 10.757 23.632 1.00 12.35 H new ATOM 0 HE3 LYS A 8 -2.261 10.141 24.858 1.00 12.35 H new ATOM 0 HZ1 LYS A 8 -2.181 12.320 25.392 1.00 34.54 H new ATOM 0 HZ2 LYS A 8 -0.968 12.358 24.205 1.00 34.54 H new ATOM 0 HZ3 LYS A 8 -2.546 12.855 23.823 1.00 34.54 H new ATOM 145 N GLN A 9 -2.595 14.687 18.774 1.00 54.14 N ATOM 146 CA GLN A 9 -2.090 15.882 18.106 1.00 51.01 C ATOM 147 C GLN A 9 -0.792 15.583 17.365 1.00 1.21 C ATOM 148 O GLN A 9 0.095 16.434 17.278 1.00 11.21 O ATOM 149 CB GLN A 9 -1.867 17.004 19.121 1.00 42.33 C ATOM 150 CG GLN A 9 -3.000 17.152 20.124 1.00 4.11 C ATOM 151 CD GLN A 9 -2.833 18.365 21.017 1.00 52.13 C ATOM 152 OE1 GLN A 9 -2.578 19.472 20.541 1.00 42.25 O ATOM 153 NE2 GLN A 9 -2.978 18.164 22.322 1.00 70.13 N ATOM 0 H GLN A 9 -3.576 14.481 18.588 1.00 54.14 H new ATOM 0 HA GLN A 9 -2.835 16.204 17.379 1.00 51.01 H new ATOM 0 HB2 GLN A 9 -0.938 16.816 19.660 1.00 42.33 H new ATOM 0 HB3 GLN A 9 -1.740 17.946 18.587 1.00 42.33 H new ATOM 0 HG2 GLN A 9 -3.947 17.227 19.589 1.00 4.11 H new ATOM 0 HG3 GLN A 9 -3.053 16.255 20.742 1.00 4.11 H new ATOM 0 HE21 GLN A 9 -3.189 17.230 22.674 1.00 70.13 H new ATOM 0 HE22 GLN A 9 -2.878 18.944 22.972 1.00 70.13 H new ATOM 162 N ARG A 10 -0.684 14.370 16.834 1.00 53.34 N ATOM 163 CA ARG A 10 0.508 13.959 16.102 1.00 21.05 C ATOM 164 C ARG A 10 0.132 13.240 14.809 1.00 24.53 C ATOM 165 O ARG A 10 -0.990 12.752 14.661 1.00 72.10 O ATOM 166 CB ARG A 10 1.377 13.048 16.970 1.00 1.15 C ATOM 167 CG ARG A 10 1.798 13.683 18.286 1.00 61.15 C ATOM 168 CD ARG A 10 3.303 13.603 18.487 1.00 71.54 C ATOM 169 NE ARG A 10 4.028 14.433 17.527 1.00 44.34 N ATOM 170 CZ ARG A 10 5.338 14.350 17.326 1.00 53.30 C ATOM 171 NH1 ARG A 10 6.064 13.478 18.013 1.00 40.00 N1+ ATOM 172 NH2 ARG A 10 5.925 15.140 16.435 1.00 3.33 N ATOM 0 H ARG A 10 -1.408 13.654 16.897 1.00 53.34 H new ATOM 0 HA ARG A 10 1.074 14.855 15.848 1.00 21.05 H new ATOM 0 HB2 ARG A 10 0.830 12.129 17.178 1.00 1.15 H new ATOM 0 HB3 ARG A 10 2.269 12.768 16.409 1.00 1.15 H new ATOM 0 HG2 ARG A 10 1.482 14.726 18.305 1.00 61.15 H new ATOM 0 HG3 ARG A 10 1.292 13.182 19.111 1.00 61.15 H new ATOM 0 HD2 ARG A 10 3.551 13.920 19.500 1.00 71.54 H new ATOM 0 HD3 ARG A 10 3.627 12.567 18.389 1.00 71.54 H new ATOM 0 HE ARG A 10 3.499 15.113 16.982 1.00 44.34 H new ATOM 0 HH11 ARG A 10 5.616 12.869 18.698 1.00 40.00 H new ATOM 0 HH12 ARG A 10 7.070 13.416 17.856 1.00 40.00 H new ATOM 0 HH21 ARG A 10 5.370 15.811 15.904 1.00 3.33 H new ATOM 0 HH22 ARG A 10 6.931 15.076 16.281 1.00 3.33 H new ATOM 186 N CYS A 11 1.075 13.178 13.876 1.00 24.11 N ATOM 187 CA CYS A 11 0.844 12.519 12.596 1.00 74.44 C ATOM 188 C CYS A 11 2.117 11.846 12.093 1.00 73.45 C ATOM 189 O CYS A 11 3.179 12.466 12.031 1.00 10.15 O ATOM 190 CB CYS A 11 0.346 13.531 11.561 1.00 45.33 C ATOM 191 SG CYS A 11 -1.385 14.046 11.798 1.00 15.22 S ATOM 0 H CYS A 11 2.008 13.577 13.982 1.00 24.11 H new ATOM 0 HA CYS A 11 0.083 11.753 12.742 1.00 74.44 H new ATOM 0 HB2 CYS A 11 0.984 14.414 11.595 1.00 45.33 H new ATOM 0 HB3 CYS A 11 0.452 13.099 10.566 1.00 45.33 H new ATOM 196 N VAL A 12 2.002 10.570 11.735 1.00 3.14 N ATOM 197 CA VAL A 12 3.143 9.811 11.237 1.00 1.24 C ATOM 198 C VAL A 12 2.743 8.927 10.061 1.00 2.14 C ATOM 199 O VAL A 12 1.594 8.497 9.955 1.00 74.23 O ATOM 200 CB VAL A 12 3.758 8.931 12.341 1.00 11.21 C ATOM 201 CG1 VAL A 12 4.647 9.763 13.253 1.00 12.12 C ATOM 202 CG2 VAL A 12 2.665 8.235 13.137 1.00 10.21 C ATOM 0 H VAL A 12 1.131 10.041 11.781 1.00 3.14 H new ATOM 0 HA VAL A 12 3.886 10.537 10.907 1.00 1.24 H new ATOM 0 HB VAL A 12 4.376 8.166 11.871 1.00 11.21 H new ATOM 0 HG11 VAL A 12 5.073 9.125 14.027 1.00 12.12 H new ATOM 0 HG12 VAL A 12 5.451 10.210 12.668 1.00 12.12 H new ATOM 0 HG13 VAL A 12 4.055 10.551 13.718 1.00 12.12 H new ATOM 0 HG21 VAL A 12 3.117 7.617 13.913 1.00 10.21 H new ATOM 0 HG22 VAL A 12 2.019 8.982 13.598 1.00 10.21 H new ATOM 0 HG23 VAL A 12 2.074 7.606 12.471 1.00 10.21 H new ATOM 212 N THR A 13 3.699 8.658 9.177 1.00 51.45 N ATOM 213 CA THR A 13 3.446 7.824 8.008 1.00 5.21 C ATOM 214 C THR A 13 3.754 6.360 8.300 1.00 34.22 C ATOM 215 O THR A 13 4.808 6.034 8.846 1.00 63.31 O ATOM 216 CB THR A 13 4.286 8.283 6.800 1.00 54.02 C ATOM 217 OG1 THR A 13 3.957 9.633 6.459 1.00 12.43 O ATOM 218 CG2 THR A 13 4.048 7.378 5.601 1.00 53.31 C ATOM 0 H THR A 13 4.655 9.005 9.248 1.00 51.45 H new ATOM 0 HA THR A 13 2.388 7.928 7.767 1.00 5.21 H new ATOM 0 HB THR A 13 5.339 8.226 7.075 1.00 54.02 H new ATOM 0 HG1 THR A 13 4.496 9.917 5.692 1.00 12.43 H new ATOM 0 HG21 THR A 13 4.651 7.721 4.761 1.00 53.31 H new ATOM 0 HG22 THR A 13 4.328 6.356 5.855 1.00 53.31 H new ATOM 0 HG23 THR A 13 2.994 7.407 5.327 1.00 53.31 H new ATOM 226 N TYR A 14 2.828 5.482 7.932 1.00 40.31 N ATOM 227 CA TYR A 14 2.999 4.051 8.155 1.00 64.33 C ATOM 228 C TYR A 14 2.905 3.279 6.843 1.00 32.53 C ATOM 229 O TYR A 14 2.248 3.715 5.897 1.00 41.03 O ATOM 230 CB TYR A 14 1.945 3.538 9.138 1.00 72.52 C ATOM 231 CG TYR A 14 2.406 3.543 10.578 1.00 3.21 C ATOM 232 CD1 TYR A 14 2.689 4.735 11.233 1.00 45.41 C ATOM 233 CD2 TYR A 14 2.557 2.356 11.284 1.00 45.53 C ATOM 234 CE1 TYR A 14 3.112 4.745 12.548 1.00 11.30 C ATOM 235 CE2 TYR A 14 2.976 2.356 12.600 1.00 52.02 C ATOM 236 CZ TYR A 14 3.254 3.553 13.228 1.00 62.14 C ATOM 237 OH TYR A 14 3.672 3.558 14.539 1.00 32.23 O ATOM 0 H TYR A 14 1.951 5.736 7.478 1.00 40.31 H new ATOM 0 HA TYR A 14 3.991 3.891 8.578 1.00 64.33 H new ATOM 0 HB2 TYR A 14 1.049 4.152 9.050 1.00 72.52 H new ATOM 0 HB3 TYR A 14 1.664 2.523 8.859 1.00 72.52 H new ATOM 0 HD1 TYR A 14 2.576 5.670 10.705 1.00 45.41 H new ATOM 0 HD2 TYR A 14 2.343 1.417 10.795 1.00 45.53 H new ATOM 0 HE1 TYR A 14 3.330 5.681 13.041 1.00 11.30 H new ATOM 0 HE2 TYR A 14 3.086 1.424 13.135 1.00 52.02 H new ATOM 0 HH TYR A 14 3.719 2.637 14.871 1.00 32.23 H new ATOM 247 N CYS A 15 3.568 2.128 6.793 1.00 61.20 N ATOM 248 CA CYS A 15 3.562 1.293 5.598 1.00 31.52 C ATOM 249 C CYS A 15 3.356 -0.174 5.961 1.00 31.34 C ATOM 250 O CYS A 15 3.743 -0.616 7.043 1.00 2.31 O ATOM 251 CB CYS A 15 4.872 1.461 4.826 1.00 42.25 C ATOM 252 SG CYS A 15 5.183 3.160 4.248 1.00 63.15 S ATOM 0 H CYS A 15 4.116 1.753 7.567 1.00 61.20 H new ATOM 0 HA CYS A 15 2.733 1.612 4.966 1.00 31.52 H new ATOM 0 HB2 CYS A 15 5.699 1.149 5.463 1.00 42.25 H new ATOM 0 HB3 CYS A 15 4.862 0.792 3.965 1.00 42.25 H new ATOM 257 N ARG A 16 2.744 -0.923 5.049 1.00 21.00 N ATOM 258 CA ARG A 16 2.486 -2.341 5.274 1.00 21.34 C ATOM 259 C ARG A 16 3.763 -3.067 5.688 1.00 31.24 C ATOM 260 O ARG A 16 3.730 -3.987 6.505 1.00 44.23 O ATOM 261 CB ARG A 16 1.908 -2.982 4.011 1.00 0.01 C ATOM 262 CG ARG A 16 2.652 -2.604 2.741 1.00 33.34 C ATOM 263 CD ARG A 16 2.597 -3.720 1.710 1.00 61.15 C ATOM 264 NE ARG A 16 1.244 -4.244 1.542 1.00 4.22 N ATOM 265 CZ ARG A 16 0.959 -5.329 0.831 1.00 51.31 C ATOM 266 NH1 ARG A 16 1.928 -6.002 0.224 1.00 71.24 N1+ ATOM 267 NH2 ARG A 16 -0.297 -5.743 0.725 1.00 60.23 N ATOM 0 H ARG A 16 2.418 -0.572 4.148 1.00 21.00 H new ATOM 0 HA ARG A 16 1.760 -2.429 6.083 1.00 21.34 H new ATOM 0 HB2 ARG A 16 1.926 -4.066 4.123 1.00 0.01 H new ATOM 0 HB3 ARG A 16 0.863 -2.689 3.911 1.00 0.01 H new ATOM 0 HG2 ARG A 16 2.218 -1.697 2.320 1.00 33.34 H new ATOM 0 HG3 ARG A 16 3.691 -2.379 2.980 1.00 33.34 H new ATOM 0 HD2 ARG A 16 2.963 -3.348 0.753 1.00 61.15 H new ATOM 0 HD3 ARG A 16 3.263 -4.527 2.014 1.00 61.15 H new ATOM 0 HE ARG A 16 0.476 -3.749 1.996 1.00 4.22 H new ATOM 0 HH11 ARG A 16 2.895 -5.686 0.303 1.00 71.24 H new ATOM 0 HH12 ARG A 16 1.706 -6.835 -0.321 1.00 71.24 H new ATOM 0 HH21 ARG A 16 -1.045 -5.228 1.190 1.00 60.23 H new ATOM 0 HH22 ARG A 16 -0.515 -6.576 0.179 1.00 60.23 H new ATOM 281 N GLY A 17 4.888 -2.648 5.116 1.00 63.25 N ATOM 282 CA GLY A 17 6.160 -3.269 5.436 1.00 42.35 C ATOM 283 C GLY A 17 6.888 -2.554 6.556 1.00 12.44 C ATOM 284 O GLY A 17 8.113 -2.426 6.527 1.00 52.12 O ATOM 0 H GLY A 17 4.941 -1.889 4.436 1.00 63.25 H new ATOM 0 HA2 GLY A 17 5.992 -4.308 5.721 1.00 42.35 H new ATOM 0 HA3 GLY A 17 6.790 -3.280 4.546 1.00 42.35 H new