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=-0.28) 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 0.892 2.991 1.750 1.00 34.35 N ATOM 16 CA CYS A 2 1.245 3.580 3.036 1.00 1.14 C ATOM 17 C CYS A 2 0.146 4.521 3.524 1.00 60.13 C ATOM 18 O CYS A 2 -0.369 5.338 2.761 1.00 12.51 O ATOM 19 CB CYS A 2 2.569 4.338 2.927 1.00 61.14 C ATOM 20 SG CYS A 2 3.989 3.292 2.469 1.00 52.14 S ATOM 0 HA CYS A 2 1.355 2.772 3.759 1.00 1.14 H new ATOM 0 HB2 CYS A 2 2.462 5.131 2.187 1.00 61.14 H new ATOM 0 HB3 CYS A 2 2.779 4.820 3.882 1.00 61.14 H new ATOM 25 N ARG A 3 -0.207 4.398 4.799 1.00 52.34 N ATOM 26 CA ARG A 3 -1.244 5.236 5.388 1.00 73.24 C ATOM 27 C ARG A 3 -0.701 6.015 6.583 1.00 10.03 C ATOM 28 O ARG A 3 0.159 5.526 7.316 1.00 43.24 O ATOM 29 CB ARG A 3 -2.436 4.381 5.822 1.00 1.31 C ATOM 30 CG ARG A 3 -2.044 3.163 6.643 1.00 53.03 C ATOM 31 CD ARG A 3 -3.253 2.532 7.316 1.00 44.14 C ATOM 32 NE ARG A 3 -2.986 1.163 7.749 1.00 1.12 N ATOM 33 CZ ARG A 3 -3.777 0.485 8.574 1.00 52.12 C ATOM 34 NH1 ARG A 3 -4.878 1.047 9.052 1.00 32.04 N1+ ATOM 35 NH2 ARG A 3 -3.466 -0.757 8.921 1.00 23.32 N ATOM 0 H ARG A 3 0.210 3.726 5.444 1.00 52.34 H new ATOM 0 HA ARG A 3 -1.573 5.948 4.631 1.00 73.24 H new ATOM 0 HB2 ARG A 3 -3.121 4.997 6.405 1.00 1.31 H new ATOM 0 HB3 ARG A 3 -2.979 4.052 4.936 1.00 1.31 H new ATOM 0 HG2 ARG A 3 -1.561 2.429 5.999 1.00 53.03 H new ATOM 0 HG3 ARG A 3 -1.315 3.452 7.400 1.00 53.03 H new ATOM 0 HD2 ARG A 3 -3.544 3.134 8.177 1.00 44.14 H new ATOM 0 HD3 ARG A 3 -4.096 2.536 6.625 1.00 44.14 H new ATOM 0 HE ARG A 3 -2.146 0.702 7.399 1.00 1.12 H new ATOM 0 HH11 ARG A 3 -5.120 2.002 8.787 1.00 32.04 H new ATOM 0 HH12 ARG A 3 -5.484 0.525 9.685 1.00 32.04 H new ATOM 0 HH21 ARG A 3 -2.619 -1.192 8.555 1.00 23.32 H new ATOM 0 HH22 ARG A 3 -4.074 -1.277 9.554 1.00 23.32 H new ATOM 49 N ARG A 4 -1.208 7.229 6.772 1.00 4.43 N ATOM 50 CA ARG A 4 -0.772 8.075 7.876 1.00 11.42 C ATOM 51 C ARG A 4 -1.683 7.900 9.087 1.00 42.31 C ATOM 52 O ARG A 4 -2.907 7.976 8.973 1.00 75.25 O ATOM 53 CB ARG A 4 -0.755 9.543 7.445 1.00 40.44 C ATOM 54 CG ARG A 4 0.279 10.381 8.179 1.00 14.52 C ATOM 55 CD ARG A 4 0.067 11.867 7.935 1.00 32.45 C ATOM 56 NE ARG A 4 0.444 12.258 6.579 1.00 33.32 N ATOM 57 CZ ARG A 4 0.010 13.365 5.986 1.00 12.10 C ATOM 58 NH1 ARG A 4 -0.812 14.185 6.626 1.00 31.24 N1+ ATOM 59 NH2 ARG A 4 0.398 13.652 4.750 1.00 31.11 N ATOM 0 H ARG A 4 -1.921 7.648 6.175 1.00 4.43 H new ATOM 0 HA ARG A 4 0.237 7.774 8.156 1.00 11.42 H new ATOM 0 HB2 ARG A 4 -0.560 9.596 6.374 1.00 40.44 H new ATOM 0 HB3 ARG A 4 -1.743 9.973 7.611 1.00 40.44 H new ATOM 0 HG2 ARG A 4 0.223 10.175 9.248 1.00 14.52 H new ATOM 0 HG3 ARG A 4 1.279 10.096 7.851 1.00 14.52 H new ATOM 0 HD2 ARG A 4 -0.980 12.117 8.106 1.00 32.45 H new ATOM 0 HD3 ARG A 4 0.653 12.440 8.654 1.00 32.45 H new ATOM 0 HE ARG A 4 1.075 11.648 6.059 1.00 33.32 H new ATOM 0 HH11 ARG A 4 -1.113 13.967 7.576 1.00 31.24 H new ATOM 0 HH12 ARG A 4 -1.144 15.034 6.168 1.00 31.24 H new ATOM 0 HH21 ARG A 4 1.030 13.023 4.255 1.00 31.11 H new ATOM 0 HH22 ARG A 4 0.065 14.502 4.295 1.00 31.11 H new ATOM 73 N LEU A 5 -1.079 7.664 10.246 1.00 22.32 N ATOM 74 CA LEU A 5 -1.835 7.478 11.480 1.00 33.23 C ATOM 75 C LEU A 5 -1.600 8.637 12.443 1.00 72.14 C ATOM 76 O LEU A 5 -0.511 8.785 12.999 1.00 11.43 O ATOM 77 CB LEU A 5 -1.443 6.158 12.147 1.00 41.04 C ATOM 78 CG LEU A 5 -1.526 4.911 11.266 1.00 41.01 C ATOM 79 CD1 LEU A 5 -1.168 3.668 12.065 1.00 24.33 C ATOM 80 CD2 LEU A 5 -2.915 4.776 10.660 1.00 63.04 C ATOM 0 H LEU A 5 -0.067 7.597 10.358 1.00 22.32 H new ATOM 0 HA LEU A 5 -2.895 7.450 11.227 1.00 33.23 H new ATOM 0 HB2 LEU A 5 -0.422 6.250 12.517 1.00 41.04 H new ATOM 0 HB3 LEU A 5 -2.084 6.008 13.016 1.00 41.04 H new ATOM 0 HG LEU A 5 -0.807 5.016 10.454 1.00 41.01 H new ATOM 0 HD11 LEU A 5 -1.233 2.791 11.421 1.00 24.33 H new ATOM 0 HD12 LEU A 5 -0.152 3.762 12.449 1.00 24.33 H new ATOM 0 HD13 LEU A 5 -1.862 3.559 12.898 1.00 24.33 H new ATOM 0 HD21 LEU A 5 -2.955 3.883 10.036 1.00 63.04 H new ATOM 0 HD22 LEU A 5 -3.654 4.695 11.457 1.00 63.04 H new ATOM 0 HD23 LEU A 5 -3.133 5.654 10.051 1.00 63.04 H new ATOM 92 N CYS A 6 -2.629 9.455 12.639 1.00 74.14 N ATOM 93 CA CYS A 6 -2.536 10.599 13.537 1.00 74.53 C ATOM 94 C CYS A 6 -3.158 10.279 14.893 1.00 73.45 C ATOM 95 O CYS A 6 -4.286 9.792 14.971 1.00 1.44 O ATOM 96 CB CYS A 6 -3.230 11.815 12.920 1.00 44.15 C ATOM 97 SG CYS A 6 -2.519 12.350 11.330 1.00 30.40 S ATOM 0 H CYS A 6 -3.537 9.346 12.187 1.00 74.14 H new ATOM 0 HA CYS A 6 -1.481 10.827 13.686 1.00 74.53 H new ATOM 0 HB2 CYS A 6 -4.285 11.583 12.774 1.00 44.15 H new ATOM 0 HB3 CYS A 6 -3.181 12.645 13.625 1.00 44.15 H new ATOM 102 N TYR A 7 -2.414 10.556 15.958 1.00 23.41 N ATOM 103 CA TYR A 7 -2.891 10.296 17.312 1.00 24.13 C ATOM 104 C TYR A 7 -2.198 11.209 18.318 1.00 11.14 C ATOM 105 O TYR A 7 -0.974 11.344 18.314 1.00 61.52 O ATOM 106 CB TYR A 7 -2.652 8.832 17.686 1.00 63.54 C ATOM 107 CG TYR A 7 -3.109 8.482 19.084 1.00 73.13 C ATOM 108 CD1 TYR A 7 -2.349 7.649 19.896 1.00 54.14 C ATOM 109 CD2 TYR A 7 -4.301 8.983 19.593 1.00 2.44 C ATOM 110 CE1 TYR A 7 -2.763 7.326 21.174 1.00 43.42 C ATOM 111 CE2 TYR A 7 -4.722 8.667 20.870 1.00 62.43 C ATOM 112 CZ TYR A 7 -3.949 7.838 21.657 1.00 2.21 C ATOM 113 OH TYR A 7 -4.366 7.519 22.929 1.00 53.23 O ATOM 0 H TYR A 7 -1.479 10.960 15.910 1.00 23.41 H new ATOM 0 HA TYR A 7 -3.961 10.502 17.339 1.00 24.13 H new ATOM 0 HB2 TYR A 7 -3.173 8.194 16.972 1.00 63.54 H new ATOM 0 HB3 TYR A 7 -1.589 8.611 17.594 1.00 63.54 H new ATOM 0 HD1 TYR A 7 -1.419 7.247 19.522 1.00 54.14 H new ATOM 0 HD2 TYR A 7 -4.909 9.631 18.979 1.00 2.44 H new ATOM 0 HE1 TYR A 7 -2.161 6.676 21.792 1.00 43.42 H new ATOM 0 HE2 TYR A 7 -5.651 9.066 21.250 1.00 62.43 H new ATOM 0 HH TYR A 7 -5.220 7.963 23.114 1.00 53.23 H new ATOM 123 N LYS A 8 -2.991 11.835 19.182 1.00 41.53 N ATOM 124 CA LYS A 8 -2.457 12.735 20.197 1.00 63.51 C ATOM 125 C LYS A 8 -1.812 13.959 19.554 1.00 70.33 C ATOM 126 O LYS A 8 -0.630 14.230 19.764 1.00 3.23 O ATOM 127 CB LYS A 8 -1.433 12.004 21.069 1.00 13.03 C ATOM 128 CG LYS A 8 -1.895 10.633 21.529 1.00 4.42 C ATOM 129 CD LYS A 8 -1.475 10.355 22.962 1.00 55.04 C ATOM 130 CE LYS A 8 -2.468 10.936 23.957 1.00 12.35 C ATOM 131 NZ LYS A 8 -2.451 10.200 25.252 1.00 34.54 N1+ ATOM 0 H LYS A 8 -4.006 11.735 19.199 1.00 41.53 H new ATOM 0 HA LYS A 8 -3.285 13.069 20.822 1.00 63.51 H new ATOM 0 HB2 LYS A 8 -0.503 11.896 20.510 1.00 13.03 H new ATOM 0 HB3 LYS A 8 -1.210 12.615 21.943 1.00 13.03 H new ATOM 0 HG2 LYS A 8 -2.980 10.567 21.448 1.00 4.42 H new ATOM 0 HG3 LYS A 8 -1.479 9.869 20.872 1.00 4.42 H new ATOM 0 HD2 LYS A 8 -1.392 9.279 23.116 1.00 55.04 H new ATOM 0 HD3 LYS A 8 -0.487 10.780 23.142 1.00 55.04 H new ATOM 0 HE2 LYS A 8 -2.234 11.986 24.133 1.00 12.35 H new ATOM 0 HE3 LYS A 8 -3.471 10.900 23.532 1.00 12.35 H new ATOM 0 HZ1 LYS A 8 -3.141 10.626 25.903 1.00 34.54 H new ATOM 0 HZ2 LYS A 8 -2.699 9.203 25.088 1.00 34.54 H new ATOM 0 HZ3 LYS A 8 -1.501 10.256 25.670 1.00 34.54 H new ATOM 145 N GLN A 9 -2.596 14.694 18.773 1.00 54.14 N ATOM 146 CA GLN A 9 -2.100 15.889 18.101 1.00 51.01 C ATOM 147 C GLN A 9 -0.800 15.597 17.358 1.00 1.21 C ATOM 148 O GLN A 9 0.081 16.452 17.269 1.00 11.21 O ATOM 149 CB GLN A 9 -1.881 17.015 19.113 1.00 42.33 C ATOM 150 CG GLN A 9 -3.010 17.156 20.120 1.00 4.11 C ATOM 151 CD GLN A 9 -2.888 18.411 20.963 1.00 52.13 C ATOM 152 OE1 GLN A 9 -2.643 19.500 20.443 1.00 42.25 O ATOM 153 NE2 GLN A 9 -3.058 18.265 22.271 1.00 70.13 N ATOM 0 H GLN A 9 -3.577 14.483 18.590 1.00 54.14 H new ATOM 0 HA GLN A 9 -2.849 16.203 17.374 1.00 51.01 H new ATOM 0 HB2 GLN A 9 -0.949 16.835 19.648 1.00 42.33 H new ATOM 0 HB3 GLN A 9 -1.764 17.957 18.577 1.00 42.33 H new ATOM 0 HG2 GLN A 9 -3.963 17.169 19.592 1.00 4.11 H new ATOM 0 HG3 GLN A 9 -3.020 16.284 20.773 1.00 4.11 H new ATOM 0 HE21 GLN A 9 -3.260 17.344 22.659 1.00 70.13 H new ATOM 0 HE22 GLN A 9 -2.987 19.074 22.888 1.00 70.13 H new ATOM 162 N ARG A 10 -0.688 14.383 16.828 1.00 53.34 N ATOM 163 CA ARG A 10 0.505 13.978 16.095 1.00 21.05 C ATOM 164 C ARG A 10 0.130 13.245 14.810 1.00 24.53 C ATOM 165 O ARG A 10 -0.987 12.746 14.670 1.00 72.10 O ATOM 166 CB ARG A 10 1.385 13.081 16.967 1.00 1.15 C ATOM 167 CG ARG A 10 1.804 13.728 18.277 1.00 61.15 C ATOM 168 CD ARG A 10 3.318 13.808 18.400 1.00 71.54 C ATOM 169 NE ARG A 10 3.750 13.895 19.792 1.00 44.34 N ATOM 170 CZ ARG A 10 5.000 13.680 20.189 1.00 53.30 C ATOM 171 NH1 ARG A 10 5.935 13.367 19.303 1.00 40.00 N1+ ATOM 172 NH2 ARG A 10 5.316 13.779 21.474 1.00 3.33 N ATOM 0 H ARG A 10 -1.408 13.664 16.893 1.00 53.34 H new ATOM 0 HA ARG A 10 1.062 14.877 15.832 1.00 21.05 H new ATOM 0 HB2 ARG A 10 0.847 12.158 17.183 1.00 1.15 H new ATOM 0 HB3 ARG A 10 2.278 12.806 16.406 1.00 1.15 H new ATOM 0 HG2 ARG A 10 1.379 14.730 18.341 1.00 61.15 H new ATOM 0 HG3 ARG A 10 1.400 13.156 19.112 1.00 61.15 H new ATOM 0 HD2 ARG A 10 3.766 12.930 17.936 1.00 71.54 H new ATOM 0 HD3 ARG A 10 3.681 14.678 17.853 1.00 71.54 H new ATOM 0 HE ARG A 10 3.054 14.134 20.499 1.00 44.34 H new ATOM 0 HH11 ARG A 10 5.696 13.291 18.314 1.00 40.00 H new ATOM 0 HH12 ARG A 10 6.894 13.202 19.610 1.00 40.00 H new ATOM 0 HH21 ARG A 10 4.599 14.020 22.158 1.00 3.33 H new ATOM 0 HH22 ARG A 10 6.276 13.614 21.777 1.00 3.33 H new ATOM 186 N CYS A 11 1.071 13.185 13.873 1.00 24.11 N ATOM 187 CA CYS A 11 0.841 12.515 12.599 1.00 74.44 C ATOM 188 C CYS A 11 2.114 11.835 12.104 1.00 73.45 C ATOM 189 O CYS A 11 3.180 12.450 12.054 1.00 10.15 O ATOM 190 CB CYS A 11 0.345 13.517 11.554 1.00 45.33 C ATOM 191 SG CYS A 11 -1.398 14.004 11.760 1.00 15.22 S ATOM 0 H CYS A 11 2.001 13.593 13.973 1.00 24.11 H new ATOM 0 HA CYS A 11 0.078 11.751 12.751 1.00 74.44 H new ATOM 0 HB2 CYS A 11 0.968 14.410 11.598 1.00 45.33 H new ATOM 0 HB3 CYS A 11 0.476 13.086 10.562 1.00 45.33 H new ATOM 196 N VAL A 12 1.995 10.563 11.738 1.00 3.14 N ATOM 197 CA VAL A 12 3.135 9.799 11.245 1.00 1.24 C ATOM 198 C VAL A 12 2.739 8.920 10.065 1.00 2.14 C ATOM 199 O VAL A 12 1.588 8.497 9.949 1.00 74.23 O ATOM 200 CB VAL A 12 3.738 8.913 12.352 1.00 11.21 C ATOM 201 CG1 VAL A 12 4.621 9.738 13.275 1.00 12.12 C ATOM 202 CG2 VAL A 12 2.635 8.217 13.136 1.00 10.21 C ATOM 0 H VAL A 12 1.120 10.039 11.774 1.00 3.14 H new ATOM 0 HA VAL A 12 3.883 10.522 10.920 1.00 1.24 H new ATOM 0 HB VAL A 12 4.358 8.148 11.884 1.00 11.21 H new ATOM 0 HG11 VAL A 12 5.038 9.095 14.050 1.00 12.12 H new ATOM 0 HG12 VAL A 12 5.432 10.185 12.699 1.00 12.12 H new ATOM 0 HG13 VAL A 12 4.027 10.526 13.738 1.00 12.12 H new ATOM 0 HG21 VAL A 12 3.078 7.595 13.914 1.00 10.21 H new ATOM 0 HG22 VAL A 12 1.987 8.964 13.594 1.00 10.21 H new ATOM 0 HG23 VAL A 12 2.049 7.592 12.462 1.00 10.21 H new ATOM 212 N THR A 13 3.701 8.647 9.188 1.00 51.45 N ATOM 213 CA THR A 13 3.453 7.818 8.015 1.00 5.21 C ATOM 214 C THR A 13 3.761 6.353 8.302 1.00 34.22 C ATOM 215 O THR A 13 4.812 6.026 8.853 1.00 63.31 O ATOM 216 CB THR A 13 4.295 8.282 6.811 1.00 54.02 C ATOM 217 OG1 THR A 13 3.961 9.633 6.472 1.00 12.43 O ATOM 218 CG2 THR A 13 4.063 7.380 5.609 1.00 53.31 C ATOM 0 H THR A 13 4.659 8.988 9.268 1.00 51.45 H new ATOM 0 HA THR A 13 2.396 7.923 7.772 1.00 5.21 H new ATOM 0 HB THR A 13 5.348 8.227 7.088 1.00 54.02 H new ATOM 0 HG1 THR A 13 4.501 9.921 5.707 1.00 12.43 H new ATOM 0 HG21 THR A 13 4.668 7.727 4.771 1.00 53.31 H new ATOM 0 HG22 THR A 13 4.345 6.358 5.861 1.00 53.31 H new ATOM 0 HG23 THR A 13 3.009 7.407 5.331 1.00 53.31 H new ATOM 226 N TYR A 14 2.839 5.475 7.924 1.00 40.31 N ATOM 227 CA TYR A 14 3.012 4.044 8.142 1.00 64.33 C ATOM 228 C TYR A 14 2.938 3.279 6.824 1.00 32.53 C ATOM 229 O TYR A 14 2.280 3.712 5.877 1.00 41.03 O ATOM 230 CB TYR A 14 1.948 3.522 9.109 1.00 72.52 C ATOM 231 CG TYR A 14 2.387 3.531 10.555 1.00 3.21 C ATOM 232 CD1 TYR A 14 2.667 4.725 11.209 1.00 45.41 C ATOM 233 CD2 TYR A 14 2.521 2.346 11.269 1.00 45.53 C ATOM 234 CE1 TYR A 14 3.069 4.738 12.530 1.00 11.30 C ATOM 235 CE2 TYR A 14 2.921 2.351 12.591 1.00 52.02 C ATOM 236 CZ TYR A 14 3.194 3.549 13.217 1.00 62.14 C ATOM 237 OH TYR A 14 3.594 3.557 14.534 1.00 32.23 O ATOM 0 H TYR A 14 1.964 5.729 7.465 1.00 40.31 H new ATOM 0 HA TYR A 14 3.998 3.885 8.578 1.00 64.33 H new ATOM 0 HB2 TYR A 14 1.048 4.129 9.008 1.00 72.52 H new ATOM 0 HB3 TYR A 14 1.680 2.504 8.826 1.00 72.52 H new ATOM 0 HD1 TYR A 14 2.568 5.659 10.675 1.00 45.41 H new ATOM 0 HD2 TYR A 14 2.309 1.406 10.782 1.00 45.53 H new ATOM 0 HE1 TYR A 14 3.284 5.675 13.023 1.00 11.30 H new ATOM 0 HE2 TYR A 14 3.019 1.421 13.132 1.00 52.02 H new ATOM 0 HH TYR A 14 3.630 2.637 14.870 1.00 32.23 H new ATOM 247 N CYS A 15 3.617 2.138 6.771 1.00 61.20 N ATOM 248 CA CYS A 15 3.629 1.310 5.571 1.00 31.52 C ATOM 249 C CYS A 15 3.523 -0.170 5.930 1.00 31.34 C ATOM 250 O CYS A 15 4.112 -0.625 6.910 1.00 2.31 O ATOM 251 CB CYS A 15 4.906 1.561 4.767 1.00 42.25 C ATOM 252 SG CYS A 15 5.124 3.290 4.237 1.00 63.15 S ATOM 0 H CYS A 15 4.166 1.766 7.546 1.00 61.20 H new ATOM 0 HA CYS A 15 2.765 1.581 4.963 1.00 31.52 H new ATOM 0 HB2 CYS A 15 5.765 1.266 5.369 1.00 42.25 H new ATOM 0 HB3 CYS A 15 4.899 0.920 3.885 1.00 42.25 H new ATOM 257 N ARG A 16 2.768 -0.914 5.128 1.00 21.00 N ATOM 258 CA ARG A 16 2.584 -2.341 5.361 1.00 21.34 C ATOM 259 C ARG A 16 3.929 -3.048 5.501 1.00 31.24 C ATOM 260 O ARG A 16 4.073 -3.981 6.289 1.00 44.23 O ATOM 261 CB ARG A 16 1.784 -2.967 4.217 1.00 0.01 C ATOM 262 CG ARG A 16 2.259 -2.542 2.837 1.00 33.34 C ATOM 263 CD ARG A 16 1.999 -3.624 1.801 1.00 61.15 C ATOM 264 NE ARG A 16 2.754 -3.397 0.572 1.00 4.22 N ATOM 265 CZ ARG A 16 2.551 -4.076 -0.552 1.00 51.31 C ATOM 266 NH1 ARG A 16 1.620 -5.019 -0.601 1.00 71.24 N1+ ATOM 267 NH2 ARG A 16 3.279 -3.812 -1.629 1.00 60.23 N ATOM 0 H ARG A 16 2.274 -0.552 4.312 1.00 21.00 H new ATOM 0 HA ARG A 16 2.031 -2.463 6.292 1.00 21.34 H new ATOM 0 HB2 ARG A 16 1.844 -4.053 4.294 1.00 0.01 H new ATOM 0 HB3 ARG A 16 0.734 -2.697 4.329 1.00 0.01 H new ATOM 0 HG2 ARG A 16 1.750 -1.625 2.542 1.00 33.34 H new ATOM 0 HG3 ARG A 16 3.325 -2.318 2.871 1.00 33.34 H new ATOM 0 HD2 ARG A 16 2.266 -4.596 2.217 1.00 61.15 H new ATOM 0 HD3 ARG A 16 0.934 -3.658 1.571 1.00 61.15 H new ATOM 0 HE ARG A 16 3.477 -2.678 0.577 1.00 4.22 H new ATOM 0 HH11 ARG A 16 1.058 -5.224 0.225 1.00 71.24 H new ATOM 0 HH12 ARG A 16 1.466 -5.539 -1.465 1.00 71.24 H new ATOM 0 HH21 ARG A 16 3.996 -3.087 -1.595 1.00 60.23 H new ATOM 0 HH22 ARG A 16 3.122 -4.334 -2.491 1.00 60.23 H new ATOM 281 N GLY A 17 4.913 -2.595 4.729 1.00 63.25 N ATOM 282 CA GLY A 17 6.233 -3.195 4.782 1.00 42.35 C ATOM 283 C GLY A 17 6.863 -3.091 6.157 1.00 12.44 C ATOM 284 O GLY A 17 7.584 -3.992 6.586 1.00 52.12 O ATOM 0 H GLY A 17 4.819 -1.824 4.068 1.00 63.25 H new ATOM 0 HA2 GLY A 17 6.163 -4.245 4.496 1.00 42.35 H new ATOM 0 HA3 GLY A 17 6.880 -2.708 4.052 1.00 42.35 H new