USER MOD reduce.3.24.130724 H: found=0, std=0, add=136, rem=0, adj=3 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=-0.036) 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 0.908 2.857 1.846 1.00 34.35 N ATOM 16 CA CYS A 2 1.260 3.483 3.115 1.00 1.14 C ATOM 17 C CYS A 2 0.173 4.459 3.560 1.00 60.13 C ATOM 18 O CYS A 2 -0.311 5.267 2.767 1.00 12.51 O ATOM 19 CB CYS A 2 2.599 4.214 2.993 1.00 61.14 C ATOM 20 SG CYS A 2 3.996 3.136 2.540 1.00 52.14 S ATOM 0 HA CYS A 2 1.349 2.699 3.867 1.00 1.14 H new ATOM 0 HB2 CYS A 2 2.504 5.001 2.245 1.00 61.14 H new ATOM 0 HB3 CYS A 2 2.823 4.701 3.942 1.00 61.14 H new ATOM 25 N ARG A 3 -0.204 4.376 4.831 1.00 52.34 N ATOM 26 CA ARG A 3 -1.232 5.250 5.381 1.00 73.24 C ATOM 27 C ARG A 3 -0.703 6.023 6.585 1.00 10.03 C ATOM 28 O ARG A 3 0.111 5.511 7.355 1.00 43.24 O ATOM 29 CB ARG A 3 -2.461 4.434 5.787 1.00 1.31 C ATOM 30 CG ARG A 3 -2.177 3.399 6.862 1.00 53.03 C ATOM 31 CD ARG A 3 -3.453 2.723 7.337 1.00 44.14 C ATOM 32 NE ARG A 3 -3.184 1.455 8.011 1.00 1.12 N ATOM 33 CZ ARG A 3 -4.097 0.782 8.703 1.00 52.12 C ATOM 34 NH1 ARG A 3 -5.332 1.254 8.811 1.00 32.04 N1+ ATOM 35 NH2 ARG A 3 -3.776 -0.364 9.289 1.00 23.32 N ATOM 0 H ARG A 3 0.187 3.712 5.499 1.00 52.34 H new ATOM 0 HA ARG A 3 -1.516 5.965 4.609 1.00 73.24 H new ATOM 0 HB2 ARG A 3 -3.236 5.113 6.144 1.00 1.31 H new ATOM 0 HB3 ARG A 3 -2.859 3.931 4.906 1.00 1.31 H new ATOM 0 HG2 ARG A 3 -1.490 2.648 6.473 1.00 53.03 H new ATOM 0 HG3 ARG A 3 -1.681 3.877 7.707 1.00 53.03 H new ATOM 0 HD2 ARG A 3 -3.984 3.389 8.017 1.00 44.14 H new ATOM 0 HD3 ARG A 3 -4.109 2.548 6.484 1.00 44.14 H new ATOM 0 HE ARG A 3 -2.244 1.065 7.947 1.00 1.12 H new ATOM 0 HH11 ARG A 3 -5.582 2.135 8.362 1.00 32.04 H new ATOM 0 HH12 ARG A 3 -6.031 0.736 9.343 1.00 32.04 H new ATOM 0 HH21 ARG A 3 -2.827 -0.730 9.209 1.00 23.32 H new ATOM 0 HH22 ARG A 3 -4.478 -0.879 9.820 1.00 23.32 H new ATOM 49 N ARG A 4 -1.168 7.259 6.740 1.00 4.43 N ATOM 50 CA ARG A 4 -0.739 8.103 7.848 1.00 11.42 C ATOM 51 C ARG A 4 -1.649 7.916 9.057 1.00 42.31 C ATOM 52 O ARG A 4 -2.874 7.982 8.944 1.00 75.25 O ATOM 53 CB ARG A 4 -0.733 9.573 7.424 1.00 40.44 C ATOM 54 CG ARG A 4 0.290 10.417 8.167 1.00 14.52 C ATOM 55 CD ARG A 4 0.042 11.903 7.960 1.00 32.45 C ATOM 56 NE ARG A 4 0.345 12.323 6.593 1.00 33.32 N ATOM 57 CZ ARG A 4 -0.138 13.430 6.041 1.00 12.10 C ATOM 58 NH1 ARG A 4 -0.941 14.226 6.735 1.00 31.24 N1+ ATOM 59 NH2 ARG A 4 0.182 13.745 4.793 1.00 31.11 N ATOM 0 H ARG A 4 -1.842 7.697 6.112 1.00 4.43 H new ATOM 0 HA ARG A 4 0.273 7.808 8.127 1.00 11.42 H new ATOM 0 HB2 ARG A 4 -0.533 9.633 6.354 1.00 40.44 H new ATOM 0 HB3 ARG A 4 -1.725 9.993 7.587 1.00 40.44 H new ATOM 0 HG2 ARG A 4 0.251 10.185 9.231 1.00 14.52 H new ATOM 0 HG3 ARG A 4 1.292 10.163 7.822 1.00 14.52 H new ATOM 0 HD2 ARG A 4 -0.999 12.132 8.187 1.00 32.45 H new ATOM 0 HD3 ARG A 4 0.654 12.474 8.659 1.00 32.45 H new ATOM 0 HE ARG A 4 0.961 11.734 6.033 1.00 33.32 H new ATOM 0 HH11 ARG A 4 -1.189 13.988 7.695 1.00 31.24 H new ATOM 0 HH12 ARG A 4 -1.310 15.076 6.308 1.00 31.24 H new ATOM 0 HH21 ARG A 4 0.800 13.137 4.256 1.00 31.11 H new ATOM 0 HH22 ARG A 4 -0.190 14.596 4.370 1.00 31.11 H new ATOM 73 N LEU A 5 -1.044 7.680 10.216 1.00 22.32 N ATOM 74 CA LEU A 5 -1.799 7.483 11.449 1.00 33.23 C ATOM 75 C LEU A 5 -1.572 8.637 12.418 1.00 72.14 C ATOM 76 O LEU A 5 -0.483 8.790 12.975 1.00 11.43 O ATOM 77 CB LEU A 5 -1.399 6.162 12.108 1.00 41.04 C ATOM 78 CG LEU A 5 -1.602 4.902 11.265 1.00 41.01 C ATOM 79 CD1 LEU A 5 -1.213 3.662 12.055 1.00 24.33 C ATOM 80 CD2 LEU A 5 -3.045 4.804 10.792 1.00 63.04 C ATOM 0 H LEU A 5 -0.032 7.620 10.328 1.00 22.32 H new ATOM 0 HA LEU A 5 -2.859 7.450 11.196 1.00 33.23 H new ATOM 0 HB2 LEU A 5 -0.347 6.222 12.387 1.00 41.04 H new ATOM 0 HB3 LEU A 5 -1.968 6.053 13.031 1.00 41.04 H new ATOM 0 HG LEU A 5 -0.957 4.967 10.389 1.00 41.01 H new ATOM 0 HD11 LEU A 5 -1.364 2.776 11.439 1.00 24.33 H new ATOM 0 HD12 LEU A 5 -0.164 3.729 12.344 1.00 24.33 H new ATOM 0 HD13 LEU A 5 -1.832 3.592 12.950 1.00 24.33 H new ATOM 0 HD21 LEU A 5 -3.171 3.902 10.194 1.00 63.04 H new ATOM 0 HD22 LEU A 5 -3.709 4.763 11.655 1.00 63.04 H new ATOM 0 HD23 LEU A 5 -3.290 5.677 10.187 1.00 63.04 H new ATOM 92 N CYS A 6 -2.605 9.449 12.618 1.00 74.14 N ATOM 93 CA CYS A 6 -2.520 10.589 13.522 1.00 74.53 C ATOM 94 C CYS A 6 -3.140 10.257 14.877 1.00 73.45 C ATOM 95 O CYS A 6 -4.267 9.769 14.953 1.00 1.44 O ATOM 96 CB CYS A 6 -3.222 11.803 12.912 1.00 44.15 C ATOM 97 SG CYS A 6 -2.524 12.342 11.318 1.00 30.40 S ATOM 0 H CYS A 6 -3.512 9.338 12.165 1.00 74.14 H new ATOM 0 HA CYS A 6 -1.466 10.824 13.672 1.00 74.53 H new ATOM 0 HB2 CYS A 6 -4.277 11.567 12.773 1.00 44.15 H new ATOM 0 HB3 CYS A 6 -3.170 12.632 13.618 1.00 44.15 H new ATOM 102 N TYR A 7 -2.394 10.525 15.943 1.00 23.41 N ATOM 103 CA TYR A 7 -2.869 10.253 17.295 1.00 24.13 C ATOM 104 C TYR A 7 -2.175 11.159 18.308 1.00 11.14 C ATOM 105 O TYR A 7 -0.953 11.305 18.295 1.00 61.52 O ATOM 106 CB TYR A 7 -2.630 8.787 17.657 1.00 63.54 C ATOM 107 CG TYR A 7 -3.088 8.425 19.051 1.00 73.13 C ATOM 108 CD1 TYR A 7 -2.323 7.597 19.863 1.00 54.14 C ATOM 109 CD2 TYR A 7 -4.287 8.911 19.557 1.00 2.44 C ATOM 110 CE1 TYR A 7 -2.738 7.263 21.137 1.00 43.42 C ATOM 111 CE2 TYR A 7 -4.711 8.583 20.831 1.00 62.43 C ATOM 112 CZ TYR A 7 -3.933 7.759 21.617 1.00 2.21 C ATOM 113 OH TYR A 7 -4.350 7.428 22.886 1.00 53.23 O ATOM 0 H TYR A 7 -1.459 10.930 15.897 1.00 23.41 H new ATOM 0 HA TYR A 7 -3.939 10.457 17.325 1.00 24.13 H new ATOM 0 HB2 TYR A 7 -3.150 8.154 16.937 1.00 63.54 H new ATOM 0 HB3 TYR A 7 -1.566 8.568 17.565 1.00 63.54 H new ATOM 0 HD1 TYR A 7 -1.387 7.208 19.491 1.00 54.14 H new ATOM 0 HD2 TYR A 7 -4.899 9.557 18.944 1.00 2.44 H new ATOM 0 HE1 TYR A 7 -2.131 6.617 21.754 1.00 43.42 H new ATOM 0 HE2 TYR A 7 -5.646 8.970 21.209 1.00 62.43 H new ATOM 0 HH TYR A 7 -5.210 7.860 23.071 1.00 53.23 H new ATOM 123 N LYS A 8 -2.965 11.766 19.187 1.00 41.53 N ATOM 124 CA LYS A 8 -2.429 12.656 20.210 1.00 63.51 C ATOM 125 C LYS A 8 -1.795 13.892 19.579 1.00 70.33 C ATOM 126 O LYS A 8 -0.614 14.168 19.788 1.00 3.23 O ATOM 127 CB LYS A 8 -1.397 11.921 21.067 1.00 13.03 C ATOM 128 CG LYS A 8 -1.856 10.549 21.530 1.00 4.42 C ATOM 129 CD LYS A 8 -1.475 10.293 22.978 1.00 55.04 C ATOM 130 CE LYS A 8 -0.884 8.903 23.162 1.00 12.35 C ATOM 131 NZ LYS A 8 0.237 8.903 24.143 1.00 34.54 N1+ ATOM 0 H LYS A 8 -3.979 11.658 19.211 1.00 41.53 H new ATOM 0 HA LYS A 8 -3.255 12.977 20.844 1.00 63.51 H new ATOM 0 HB2 LYS A 8 -0.475 11.813 20.497 1.00 13.03 H new ATOM 0 HB3 LYS A 8 -1.162 12.530 21.940 1.00 13.03 H new ATOM 0 HG2 LYS A 8 -2.937 10.469 21.418 1.00 4.42 H new ATOM 0 HG3 LYS A 8 -1.412 9.782 20.895 1.00 4.42 H new ATOM 0 HD2 LYS A 8 -0.753 11.042 23.303 1.00 55.04 H new ATOM 0 HD3 LYS A 8 -2.355 10.402 23.612 1.00 55.04 H new ATOM 0 HE2 LYS A 8 -1.663 8.219 23.500 1.00 12.35 H new ATOM 0 HE3 LYS A 8 -0.527 8.530 22.202 1.00 12.35 H new ATOM 0 HZ1 LYS A 8 0.613 7.938 24.241 1.00 34.54 H new ATOM 0 HZ2 LYS A 8 0.991 9.536 23.808 1.00 34.54 H new ATOM 0 HZ3 LYS A 8 -0.109 9.235 25.066 1.00 34.54 H new ATOM 145 N GLN A 9 -2.587 14.629 18.808 1.00 54.14 N ATOM 146 CA GLN A 9 -2.101 15.835 18.147 1.00 51.01 C ATOM 147 C GLN A 9 -0.804 15.558 17.394 1.00 1.21 C ATOM 148 O GLN A 9 0.072 16.420 17.310 1.00 11.21 O ATOM 149 CB GLN A 9 -1.882 16.950 19.171 1.00 42.33 C ATOM 150 CG GLN A 9 -3.007 17.072 20.186 1.00 4.11 C ATOM 151 CD GLN A 9 -2.817 18.245 21.129 1.00 52.13 C ATOM 152 OE1 GLN A 9 -2.611 19.379 20.694 1.00 42.25 O ATOM 153 NE2 GLN A 9 -2.886 17.979 22.428 1.00 70.13 N ATOM 0 H GLN A 9 -3.567 14.413 18.625 1.00 54.14 H new ATOM 0 HA GLN A 9 -2.856 16.154 17.428 1.00 51.01 H new ATOM 0 HB2 GLN A 9 -0.946 16.769 19.699 1.00 42.33 H new ATOM 0 HB3 GLN A 9 -1.773 17.899 18.645 1.00 42.33 H new ATOM 0 HG2 GLN A 9 -3.955 17.183 19.660 1.00 4.11 H new ATOM 0 HG3 GLN A 9 -3.070 16.151 20.766 1.00 4.11 H new ATOM 0 HE21 GLN A 9 -3.058 17.025 22.745 1.00 70.13 H new ATOM 0 HE22 GLN A 9 -2.767 18.729 23.109 1.00 70.13 H new ATOM 162 N ARG A 10 -0.688 14.352 16.848 1.00 53.34 N ATOM 163 CA ARG A 10 0.503 13.962 16.104 1.00 21.05 C ATOM 164 C ARG A 10 0.125 13.240 14.813 1.00 24.53 C ATOM 165 O ARG A 10 -0.990 12.736 14.676 1.00 72.10 O ATOM 166 CB ARG A 10 1.394 13.063 16.961 1.00 1.15 C ATOM 167 CG ARG A 10 1.811 13.696 18.278 1.00 61.15 C ATOM 168 CD ARG A 10 3.323 13.824 18.383 1.00 71.54 C ATOM 169 NE ARG A 10 3.771 13.916 19.769 1.00 44.34 N ATOM 170 CZ ARG A 10 5.031 13.736 20.149 1.00 53.30 C ATOM 171 NH1 ARG A 10 5.964 13.457 19.249 1.00 40.00 N1+ ATOM 172 NH2 ARG A 10 5.361 13.838 21.430 1.00 3.33 N ATOM 0 H ARG A 10 -1.404 13.628 16.907 1.00 53.34 H new ATOM 0 HA ARG A 10 1.053 14.867 15.847 1.00 21.05 H new ATOM 0 HB2 ARG A 10 0.866 12.132 17.166 1.00 1.15 H new ATOM 0 HB3 ARG A 10 2.288 12.804 16.393 1.00 1.15 H new ATOM 0 HG2 ARG A 10 1.355 14.682 18.369 1.00 61.15 H new ATOM 0 HG3 ARG A 10 1.438 13.094 19.106 1.00 61.15 H new ATOM 0 HD2 ARG A 10 3.793 12.964 17.907 1.00 71.54 H new ATOM 0 HD3 ARG A 10 3.650 14.709 17.837 1.00 71.54 H new ATOM 0 HE ARG A 10 3.078 14.130 20.486 1.00 44.34 H new ATOM 0 HH11 ARG A 10 5.715 13.380 18.263 1.00 40.00 H new ATOM 0 HH12 ARG A 10 6.931 13.319 19.543 1.00 40.00 H new ATOM 0 HH21 ARG A 10 4.647 14.055 22.125 1.00 3.33 H new ATOM 0 HH22 ARG A 10 6.329 13.699 21.720 1.00 3.33 H new ATOM 186 N CYS A 11 1.060 13.195 13.871 1.00 24.11 N ATOM 187 CA CYS A 11 0.827 12.536 12.592 1.00 74.44 C ATOM 188 C CYS A 11 2.099 11.864 12.085 1.00 73.45 C ATOM 189 O CYS A 11 3.157 12.491 12.007 1.00 10.15 O ATOM 190 CB CYS A 11 0.323 13.545 11.558 1.00 45.33 C ATOM 191 SG CYS A 11 -1.411 14.050 11.795 1.00 15.22 S ATOM 0 H CYS A 11 1.988 13.608 13.969 1.00 24.11 H new ATOM 0 HA CYS A 11 0.067 11.769 12.741 1.00 74.44 H new ATOM 0 HB2 CYS A 11 0.956 14.431 11.593 1.00 45.33 H new ATOM 0 HB3 CYS A 11 0.432 13.114 10.563 1.00 45.33 H new ATOM 196 N VAL A 12 1.990 10.585 11.741 1.00 3.14 N ATOM 197 CA VAL A 12 3.131 9.828 11.241 1.00 1.24 C ATOM 198 C VAL A 12 2.729 8.935 10.072 1.00 2.14 C ATOM 199 O VAL A 12 1.580 8.501 9.974 1.00 74.23 O ATOM 200 CB VAL A 12 3.756 8.956 12.346 1.00 11.21 C ATOM 201 CG1 VAL A 12 4.641 9.798 13.254 1.00 12.12 C ATOM 202 CG2 VAL A 12 2.671 8.254 13.148 1.00 10.21 C ATOM 0 H VAL A 12 1.123 10.051 11.799 1.00 3.14 H new ATOM 0 HA VAL A 12 3.868 10.556 10.903 1.00 1.24 H new ATOM 0 HB VAL A 12 4.378 8.195 11.876 1.00 11.21 H new ATOM 0 HG11 VAL A 12 5.074 9.165 14.029 1.00 12.12 H new ATOM 0 HG12 VAL A 12 5.440 10.250 12.666 1.00 12.12 H new ATOM 0 HG13 VAL A 12 4.044 10.583 13.718 1.00 12.12 H new ATOM 0 HG21 VAL A 12 3.131 7.642 13.924 1.00 10.21 H new ATOM 0 HG22 VAL A 12 2.021 8.997 13.609 1.00 10.21 H new ATOM 0 HG23 VAL A 12 2.083 7.618 12.486 1.00 10.21 H new ATOM 212 N THR A 13 3.682 8.662 9.186 1.00 51.45 N ATOM 213 CA THR A 13 3.427 7.822 8.024 1.00 5.21 C ATOM 214 C THR A 13 3.728 6.358 8.327 1.00 34.22 C ATOM 215 O THR A 13 4.784 6.032 8.870 1.00 63.31 O ATOM 216 CB THR A 13 4.269 8.267 6.813 1.00 54.02 C ATOM 217 OG1 THR A 13 3.942 9.616 6.458 1.00 12.43 O ATOM 218 CG2 THR A 13 4.029 7.353 5.621 1.00 53.31 C ATOM 0 H THR A 13 4.638 9.011 9.252 1.00 51.45 H new ATOM 0 HA THR A 13 2.370 7.931 7.782 1.00 5.21 H new ATOM 0 HB THR A 13 5.322 8.208 7.090 1.00 54.02 H new ATOM 0 HG1 THR A 13 4.483 9.892 5.689 1.00 12.43 H new ATOM 0 HG21 THR A 13 4.634 7.687 4.778 1.00 53.31 H new ATOM 0 HG22 THR A 13 4.305 6.332 5.884 1.00 53.31 H new ATOM 0 HG23 THR A 13 2.975 7.384 5.345 1.00 53.31 H new ATOM 226 N TYR A 14 2.797 5.481 7.971 1.00 40.31 N ATOM 227 CA TYR A 14 2.962 4.053 8.207 1.00 64.33 C ATOM 228 C TYR A 14 2.883 3.271 6.899 1.00 32.53 C ATOM 229 O TYR A 14 2.236 3.701 5.943 1.00 41.03 O ATOM 230 CB TYR A 14 1.896 3.547 9.181 1.00 72.52 C ATOM 231 CG TYR A 14 2.328 3.594 10.629 1.00 3.21 C ATOM 232 CD1 TYR A 14 2.746 4.785 11.211 1.00 45.41 C ATOM 233 CD2 TYR A 14 2.316 2.449 11.415 1.00 45.53 C ATOM 234 CE1 TYR A 14 3.142 4.832 12.534 1.00 11.30 C ATOM 235 CE2 TYR A 14 2.709 2.488 12.739 1.00 52.02 C ATOM 236 CZ TYR A 14 3.121 3.682 13.294 1.00 62.14 C ATOM 237 OH TYR A 14 3.513 3.725 14.612 1.00 32.23 O ATOM 0 H TYR A 14 1.919 5.735 7.517 1.00 40.31 H new ATOM 0 HA TYR A 14 3.948 3.896 8.645 1.00 64.33 H new ATOM 0 HB2 TYR A 14 0.993 4.145 9.060 1.00 72.52 H new ATOM 0 HB3 TYR A 14 1.636 2.521 8.921 1.00 72.52 H new ATOM 0 HD1 TYR A 14 2.762 5.688 10.619 1.00 45.41 H new ATOM 0 HD2 TYR A 14 1.994 1.512 10.984 1.00 45.53 H new ATOM 0 HE1 TYR A 14 3.466 5.765 12.971 1.00 11.30 H new ATOM 0 HE2 TYR A 14 2.694 1.588 13.336 1.00 52.02 H new ATOM 0 HH TYR A 14 3.438 2.830 15.005 1.00 32.23 H new ATOM 247 N CYS A 15 3.546 2.120 6.864 1.00 61.20 N ATOM 248 CA CYS A 15 3.551 1.277 5.675 1.00 31.52 C ATOM 249 C CYS A 15 3.359 -0.191 6.047 1.00 31.34 C ATOM 250 O CYS A 15 3.771 -0.628 7.122 1.00 2.31 O ATOM 251 CB CYS A 15 4.863 1.452 4.907 1.00 42.25 C ATOM 252 SG CYS A 15 5.147 3.145 4.297 1.00 63.15 S ATOM 0 H CYS A 15 4.087 1.750 7.646 1.00 61.20 H new ATOM 0 HA CYS A 15 2.721 1.584 5.039 1.00 31.52 H new ATOM 0 HB2 CYS A 15 5.692 1.167 5.555 1.00 42.25 H new ATOM 0 HB3 CYS A 15 4.870 0.766 4.060 1.00 42.25 H new ATOM 257 N ARG A 16 2.733 -0.945 5.151 1.00 21.00 N ATOM 258 CA ARG A 16 2.484 -2.364 5.385 1.00 21.34 C ATOM 259 C ARG A 16 3.776 -3.086 5.758 1.00 31.24 C ATOM 260 O ARG A 16 3.771 -4.005 6.577 1.00 44.23 O ATOM 261 CB ARG A 16 1.867 -3.007 4.143 1.00 0.01 C ATOM 262 CG ARG A 16 2.569 -2.631 2.849 1.00 33.34 C ATOM 263 CD ARG A 16 2.401 -3.710 1.790 1.00 61.15 C ATOM 264 NE ARG A 16 2.977 -3.312 0.508 1.00 4.22 N ATOM 265 CZ ARG A 16 3.209 -4.159 -0.488 1.00 51.31 C ATOM 266 NH1 ARG A 16 2.915 -5.445 -0.350 1.00 71.24 N1+ ATOM 267 NH2 ARG A 16 3.736 -3.722 -1.625 1.00 60.23 N ATOM 0 H ARG A 16 2.388 -0.598 4.256 1.00 21.00 H new ATOM 0 HA ARG A 16 1.784 -2.454 6.216 1.00 21.34 H new ATOM 0 HB2 ARG A 16 1.889 -4.091 4.257 1.00 0.01 H new ATOM 0 HB3 ARG A 16 0.819 -2.715 4.076 1.00 0.01 H new ATOM 0 HG2 ARG A 16 2.168 -1.689 2.477 1.00 33.34 H new ATOM 0 HG3 ARG A 16 3.630 -2.471 3.042 1.00 33.34 H new ATOM 0 HD2 ARG A 16 2.876 -4.630 2.131 1.00 61.15 H new ATOM 0 HD3 ARG A 16 1.341 -3.928 1.659 1.00 61.15 H new ATOM 0 HE ARG A 16 3.214 -2.330 0.370 1.00 4.22 H new ATOM 0 HH11 ARG A 16 2.510 -5.785 0.522 1.00 71.24 H new ATOM 0 HH12 ARG A 16 3.094 -6.094 -1.116 1.00 71.24 H new ATOM 0 HH21 ARG A 16 3.964 -2.734 -1.735 1.00 60.23 H new ATOM 0 HH22 ARG A 16 3.913 -4.374 -2.389 1.00 60.23 H new ATOM 281 N GLY A 17 4.881 -2.665 5.149 1.00 63.25 N ATOM 282 CA GLY A 17 6.163 -3.284 5.429 1.00 42.35 C ATOM 283 C GLY A 17 6.906 -2.593 6.555 1.00 12.44 C ATOM 284 O GLY A 17 8.003 -2.069 6.353 1.00 52.12 O ATOM 0 H GLY A 17 4.911 -1.907 4.467 1.00 63.25 H new ATOM 0 HA2 GLY A 17 6.008 -4.331 5.689 1.00 42.35 H new ATOM 0 HA3 GLY A 17 6.776 -3.266 4.528 1.00 42.35 H new