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= -0.0113 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) 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 2.958 1.771 1.00 34.35 N ATOM 16 CA CYS A 2 1.246 3.556 3.052 1.00 1.14 C ATOM 17 C CYS A 2 0.152 4.505 3.531 1.00 60.13 C ATOM 18 O CYS A 2 -0.355 5.322 2.762 1.00 12.51 O ATOM 19 CB CYS A 2 2.574 4.306 2.939 1.00 61.14 C ATOM 20 SG CYS A 2 3.986 3.252 2.476 1.00 52.14 S ATOM 0 HA CYS A 2 1.351 2.753 3.782 1.00 1.14 H new ATOM 0 HB2 CYS A 2 2.469 5.100 2.199 1.00 61.14 H new ATOM 0 HB3 CYS A 2 2.790 4.786 3.893 1.00 61.14 H new ATOM 25 N ARG A 3 -0.206 4.392 4.806 1.00 52.34 N ATOM 26 CA ARG A 3 -1.240 5.240 5.388 1.00 73.24 C ATOM 27 C ARG A 3 -0.698 6.016 6.584 1.00 10.03 C ATOM 28 O ARG A 3 0.157 5.523 7.320 1.00 43.24 O ATOM 29 CB ARG A 3 -2.442 4.394 5.816 1.00 1.31 C ATOM 30 CG ARG A 3 -2.069 3.202 6.683 1.00 53.03 C ATOM 31 CD ARG A 3 -3.300 2.421 7.115 1.00 44.14 C ATOM 32 NE ARG A 3 -2.950 1.150 7.743 1.00 1.12 N ATOM 33 CZ ARG A 3 -3.844 0.235 8.098 1.00 52.12 C ATOM 34 NH1 ARG A 3 -5.136 0.449 7.889 1.00 32.04 N1+ ATOM 35 NH2 ARG A 3 -3.447 -0.898 8.664 1.00 23.32 N ATOM 0 H ARG A 3 0.205 3.722 5.456 1.00 52.34 H new ATOM 0 HA ARG A 3 -1.559 5.954 4.629 1.00 73.24 H new ATOM 0 HB2 ARG A 3 -3.144 5.025 6.362 1.00 1.31 H new ATOM 0 HB3 ARG A 3 -2.960 4.037 4.926 1.00 1.31 H new ATOM 0 HG2 ARG A 3 -1.396 2.546 6.131 1.00 53.03 H new ATOM 0 HG3 ARG A 3 -1.528 3.547 7.564 1.00 53.03 H new ATOM 0 HD2 ARG A 3 -3.884 3.021 7.813 1.00 44.14 H new ATOM 0 HD3 ARG A 3 -3.934 2.234 6.248 1.00 44.14 H new ATOM 0 HE ARG A 3 -1.964 0.954 7.919 1.00 1.12 H new ATOM 0 HH11 ARG A 3 -5.445 1.318 7.454 1.00 32.04 H new ATOM 0 HH12 ARG A 3 -5.821 -0.256 8.163 1.00 32.04 H new ATOM 0 HH21 ARG A 3 -2.454 -1.066 8.827 1.00 23.32 H new ATOM 0 HH22 ARG A 3 -4.135 -1.600 8.936 1.00 23.32 H new ATOM 49 N ARG A 4 -1.201 7.232 6.771 1.00 4.43 N ATOM 50 CA ARG A 4 -0.766 8.076 7.877 1.00 11.42 C ATOM 51 C ARG A 4 -1.679 7.901 9.087 1.00 42.31 C ATOM 52 O ARG A 4 -2.903 7.978 8.970 1.00 75.25 O ATOM 53 CB ARG A 4 -0.746 9.545 7.448 1.00 40.44 C ATOM 54 CG ARG A 4 0.288 10.380 8.186 1.00 14.52 C ATOM 55 CD ARG A 4 0.076 11.868 7.943 1.00 32.45 C ATOM 56 NE ARG A 4 0.461 12.261 6.591 1.00 33.32 N ATOM 57 CZ ARG A 4 0.035 13.373 6.000 1.00 12.10 C ATOM 58 NH1 ARG A 4 -0.784 14.195 6.639 1.00 31.24 N1+ ATOM 59 NH2 ARG A 4 0.430 13.662 4.766 1.00 31.11 N ATOM 0 H ARG A 4 -1.910 7.654 6.171 1.00 4.43 H new ATOM 0 HA ARG A 4 0.242 7.772 8.158 1.00 11.42 H new ATOM 0 HB2 ARG A 4 -0.548 9.600 6.378 1.00 40.44 H new ATOM 0 HB3 ARG A 4 -1.733 9.976 7.612 1.00 40.44 H new ATOM 0 HG2 ARG A 4 0.230 10.172 9.254 1.00 14.52 H new ATOM 0 HG3 ARG A 4 1.288 10.095 7.860 1.00 14.52 H new ATOM 0 HD2 ARG A 4 -0.972 12.117 8.108 1.00 32.45 H new ATOM 0 HD3 ARG A 4 0.657 12.440 8.666 1.00 32.45 H new ATOM 0 HE ARG A 4 1.091 11.649 6.072 1.00 33.32 H new ATOM 0 HH11 ARG A 4 -1.089 13.975 7.587 1.00 31.24 H new ATOM 0 HH12 ARG A 4 -1.109 15.047 6.183 1.00 31.24 H new ATOM 0 HH21 ARG A 4 1.060 13.031 4.271 1.00 31.11 H new ATOM 0 HH22 ARG A 4 0.103 14.515 4.313 1.00 31.11 H new ATOM 73 N LEU A 5 -1.076 7.666 10.247 1.00 22.32 N ATOM 74 CA LEU A 5 -1.835 7.480 11.479 1.00 33.23 C ATOM 75 C LEU A 5 -1.600 8.637 12.444 1.00 72.14 C ATOM 76 O LEU A 5 -0.512 8.785 13.001 1.00 11.43 O ATOM 77 CB LEU A 5 -1.447 6.158 12.145 1.00 41.04 C ATOM 78 CG LEU A 5 -1.527 4.913 11.263 1.00 41.01 C ATOM 79 CD1 LEU A 5 -1.164 3.669 12.060 1.00 24.33 C ATOM 80 CD2 LEU A 5 -2.917 4.775 10.659 1.00 63.04 C ATOM 0 H LEU A 5 -0.065 7.600 10.360 1.00 22.32 H new ATOM 0 HA LEU A 5 -2.894 7.454 11.224 1.00 33.23 H new ATOM 0 HB2 LEU A 5 -0.427 6.249 12.519 1.00 41.04 H new ATOM 0 HB3 LEU A 5 -2.092 6.007 13.011 1.00 41.04 H new ATOM 0 HG LEU A 5 -0.809 5.021 10.450 1.00 41.01 H new ATOM 0 HD11 LEU A 5 -1.227 2.793 11.415 1.00 24.33 H new ATOM 0 HD12 LEU A 5 -0.148 3.766 12.443 1.00 24.33 H new ATOM 0 HD13 LEU A 5 -1.857 3.556 12.894 1.00 24.33 H new ATOM 0 HD21 LEU A 5 -2.955 3.883 10.034 1.00 63.04 H new ATOM 0 HD22 LEU A 5 -3.654 4.690 11.458 1.00 63.04 H new ATOM 0 HD23 LEU A 5 -3.139 5.653 10.052 1.00 63.04 H new ATOM 92 N CYS A 6 -2.628 9.457 12.639 1.00 74.14 N ATOM 93 CA CYS A 6 -2.535 10.601 13.537 1.00 74.53 C ATOM 94 C CYS A 6 -3.159 10.281 14.891 1.00 73.45 C ATOM 95 O CYS A 6 -4.289 9.796 14.967 1.00 1.44 O ATOM 96 CB CYS A 6 -3.226 11.819 12.920 1.00 44.15 C ATOM 97 SG CYS A 6 -2.511 12.353 11.331 1.00 30.40 S ATOM 0 H CYS A 6 -3.536 9.350 12.186 1.00 74.14 H new ATOM 0 HA CYS A 6 -1.480 10.828 13.687 1.00 74.53 H new ATOM 0 HB2 CYS A 6 -4.281 11.589 12.773 1.00 44.15 H new ATOM 0 HB3 CYS A 6 -3.176 12.648 13.626 1.00 44.15 H new ATOM 102 N TYR A 7 -2.417 10.555 15.959 1.00 23.41 N ATOM 103 CA TYR A 7 -2.897 10.294 17.311 1.00 24.13 C ATOM 104 C TYR A 7 -2.204 11.204 18.320 1.00 11.14 C ATOM 105 O TYR A 7 -0.980 11.334 18.319 1.00 61.52 O ATOM 106 CB TYR A 7 -2.663 8.829 17.684 1.00 63.54 C ATOM 107 CG TYR A 7 -3.165 8.469 19.064 1.00 73.13 C ATOM 108 CD1 TYR A 7 -2.435 7.624 19.892 1.00 54.14 C ATOM 109 CD2 TYR A 7 -4.368 8.974 19.542 1.00 2.44 C ATOM 110 CE1 TYR A 7 -2.890 7.291 21.153 1.00 43.42 C ATOM 111 CE2 TYR A 7 -4.830 8.646 20.802 1.00 62.43 C ATOM 112 CZ TYR A 7 -4.088 7.805 21.603 1.00 2.21 C ATOM 113 OH TYR A 7 -4.543 7.477 22.859 1.00 53.23 O ATOM 0 H TYR A 7 -1.481 10.958 15.914 1.00 23.41 H new ATOM 0 HA TYR A 7 -3.967 10.502 17.336 1.00 24.13 H new ATOM 0 HB2 TYR A 7 -3.156 8.192 16.949 1.00 63.54 H new ATOM 0 HB3 TYR A 7 -1.596 8.614 17.627 1.00 63.54 H new ATOM 0 HD1 TYR A 7 -1.496 7.221 19.543 1.00 54.14 H new ATOM 0 HD2 TYR A 7 -4.952 9.634 18.918 1.00 2.44 H new ATOM 0 HE1 TYR A 7 -2.311 6.632 21.783 1.00 43.42 H new ATOM 0 HE2 TYR A 7 -5.768 9.047 21.157 1.00 62.43 H new ATOM 0 HH TYR A 7 -5.400 7.923 23.023 1.00 53.23 H new ATOM 123 N LYS A 8 -2.997 11.833 19.181 1.00 41.53 N ATOM 124 CA LYS A 8 -2.462 12.731 20.199 1.00 63.51 C ATOM 125 C LYS A 8 -1.810 13.952 19.558 1.00 70.33 C ATOM 126 O LYS A 8 -0.627 14.217 19.770 1.00 3.23 O ATOM 127 CB LYS A 8 -1.444 11.996 21.073 1.00 13.03 C ATOM 128 CG LYS A 8 -1.920 10.632 21.544 1.00 4.42 C ATOM 129 CD LYS A 8 -1.384 10.303 22.928 1.00 55.04 C ATOM 130 CE LYS A 8 -2.381 9.479 23.730 1.00 12.35 C ATOM 131 NZ LYS A 8 -2.216 9.682 25.196 1.00 34.54 N1+ ATOM 0 H LYS A 8 -4.012 11.738 19.194 1.00 41.53 H new ATOM 0 HA LYS A 8 -3.290 13.068 20.822 1.00 63.51 H new ATOM 0 HB2 LYS A 8 -0.517 11.875 20.513 1.00 13.03 H new ATOM 0 HB3 LYS A 8 -1.213 12.611 21.943 1.00 13.03 H new ATOM 0 HG2 LYS A 8 -3.010 10.611 21.560 1.00 4.42 H new ATOM 0 HG3 LYS A 8 -1.597 9.868 20.836 1.00 4.42 H new ATOM 0 HD2 LYS A 8 -0.447 9.754 22.836 1.00 55.04 H new ATOM 0 HD3 LYS A 8 -1.161 11.227 23.462 1.00 55.04 H new ATOM 0 HE2 LYS A 8 -3.395 9.751 23.438 1.00 12.35 H new ATOM 0 HE3 LYS A 8 -2.253 8.423 23.493 1.00 12.35 H new ATOM 0 HZ1 LYS A 8 -2.913 9.104 25.707 1.00 34.54 H new ATOM 0 HZ2 LYS A 8 -1.256 9.399 25.480 1.00 34.54 H new ATOM 0 HZ3 LYS A 8 -2.363 10.685 25.426 1.00 34.54 H new ATOM 145 N GLN A 9 -2.589 14.692 18.776 1.00 54.14 N ATOM 146 CA GLN A 9 -2.086 15.885 18.107 1.00 51.01 C ATOM 147 C GLN A 9 -0.787 15.587 17.364 1.00 1.21 C ATOM 148 O GLN A 9 0.098 16.437 17.276 1.00 11.21 O ATOM 149 CB GLN A 9 -1.861 17.009 19.120 1.00 42.33 C ATOM 150 CG GLN A 9 -2.993 17.157 20.125 1.00 4.11 C ATOM 151 CD GLN A 9 -4.304 17.550 19.473 1.00 52.13 C ATOM 152 OE1 GLN A 9 -5.155 16.702 19.203 1.00 42.25 O ATOM 153 NE2 GLN A 9 -4.474 18.841 19.216 1.00 70.13 N ATOM 0 H GLN A 9 -3.571 14.486 18.590 1.00 54.14 H new ATOM 0 HA GLN A 9 -2.834 16.205 17.381 1.00 51.01 H new ATOM 0 HB2 GLN A 9 -0.931 16.822 19.657 1.00 42.33 H new ATOM 0 HB3 GLN A 9 -1.736 17.950 18.584 1.00 42.33 H new ATOM 0 HG2 GLN A 9 -3.125 16.216 20.659 1.00 4.11 H new ATOM 0 HG3 GLN A 9 -2.720 17.909 20.866 1.00 4.11 H new ATOM 0 HE21 GLN A 9 -3.742 19.510 19.457 1.00 70.13 H new ATOM 0 HE22 GLN A 9 -5.336 19.165 18.778 1.00 70.13 H new ATOM 162 N ARG A 10 -0.682 14.373 16.833 1.00 53.34 N ATOM 163 CA ARG A 10 0.510 13.962 16.100 1.00 21.05 C ATOM 164 C ARG A 10 0.132 13.240 14.810 1.00 24.53 C ATOM 165 O ARG A 10 -0.989 12.753 14.664 1.00 72.10 O ATOM 166 CB ARG A 10 1.381 13.053 16.969 1.00 1.15 C ATOM 167 CG ARG A 10 1.799 13.686 18.285 1.00 61.15 C ATOM 168 CD ARG A 10 3.305 13.612 18.485 1.00 71.54 C ATOM 169 NE ARG A 10 4.027 14.451 17.531 1.00 44.34 N ATOM 170 CZ ARG A 10 4.040 15.777 17.584 1.00 53.30 C ATOM 171 NH1 ARG A 10 3.375 16.413 18.539 1.00 40.00 N1+ ATOM 172 NH2 ARG A 10 4.720 16.472 16.680 1.00 3.33 N ATOM 0 H ARG A 10 -1.407 13.658 16.896 1.00 53.34 H new ATOM 0 HA ARG A 10 1.075 14.858 15.843 1.00 21.05 H new ATOM 0 HB2 ARG A 10 0.836 12.132 17.176 1.00 1.15 H new ATOM 0 HB3 ARG A 10 2.274 12.776 16.409 1.00 1.15 H new ATOM 0 HG2 ARG A 10 1.479 14.728 18.307 1.00 61.15 H new ATOM 0 HG3 ARG A 10 1.296 13.180 19.109 1.00 61.15 H new ATOM 0 HD2 ARG A 10 3.551 13.923 19.500 1.00 71.54 H new ATOM 0 HD3 ARG A 10 3.634 12.578 18.380 1.00 71.54 H new ATOM 0 HE ARG A 10 4.549 13.993 16.784 1.00 44.34 H new ATOM 0 HH11 ARG A 10 2.851 15.883 19.236 1.00 40.00 H new ATOM 0 HH12 ARG A 10 3.387 17.432 18.577 1.00 40.00 H new ATOM 0 HH21 ARG A 10 5.233 15.987 15.944 1.00 3.33 H new ATOM 0 HH22 ARG A 10 4.729 17.491 16.722 1.00 3.33 H new ATOM 186 N CYS A 11 1.076 13.178 13.875 1.00 24.11 N ATOM 187 CA CYS A 11 0.842 12.517 12.597 1.00 74.44 C ATOM 188 C CYS A 11 2.114 11.841 12.094 1.00 73.45 C ATOM 189 O CYS A 11 3.176 12.462 12.026 1.00 10.15 O ATOM 190 CB CYS A 11 0.346 13.528 11.560 1.00 45.33 C ATOM 191 SG CYS A 11 -1.384 14.048 11.799 1.00 15.22 S ATOM 0 H CYS A 11 2.009 13.577 13.979 1.00 24.11 H new ATOM 0 HA CYS A 11 0.079 11.753 12.745 1.00 74.44 H new ATOM 0 HB2 CYS A 11 0.987 14.409 11.591 1.00 45.33 H new ATOM 0 HB3 CYS A 11 0.450 13.094 10.566 1.00 45.33 H new ATOM 196 N VAL A 12 2.000 10.564 11.742 1.00 3.14 N ATOM 197 CA VAL A 12 3.139 9.803 11.245 1.00 1.24 C ATOM 198 C VAL A 12 2.740 8.922 10.067 1.00 2.14 C ATOM 199 O VAL A 12 1.589 8.494 9.959 1.00 74.23 O ATOM 200 CB VAL A 12 3.750 8.920 12.348 1.00 11.21 C ATOM 201 CG1 VAL A 12 4.640 9.747 13.264 1.00 12.12 C ATOM 202 CG2 VAL A 12 2.654 8.227 13.143 1.00 10.21 C ATOM 0 H VAL A 12 1.129 10.035 11.792 1.00 3.14 H new ATOM 0 HA VAL A 12 3.884 10.528 10.917 1.00 1.24 H new ATOM 0 HB VAL A 12 4.366 8.155 11.876 1.00 11.21 H new ATOM 0 HG11 VAL A 12 5.063 9.105 14.037 1.00 12.12 H new ATOM 0 HG12 VAL A 12 5.446 10.193 12.682 1.00 12.12 H new ATOM 0 HG13 VAL A 12 4.049 10.536 13.730 1.00 12.12 H new ATOM 0 HG21 VAL A 12 3.104 7.607 13.918 1.00 10.21 H new ATOM 0 HG22 VAL A 12 2.011 8.976 13.605 1.00 10.21 H new ATOM 0 HG23 VAL A 12 2.061 7.601 12.476 1.00 10.21 H new ATOM 212 N THR A 13 3.697 8.652 9.184 1.00 51.45 N ATOM 213 CA THR A 13 3.445 7.821 8.014 1.00 5.21 C ATOM 214 C THR A 13 3.758 6.357 8.300 1.00 34.22 C ATOM 215 O THR A 13 4.812 6.033 8.850 1.00 63.31 O ATOM 216 CB THR A 13 4.279 8.286 6.805 1.00 54.02 C ATOM 217 OG1 THR A 13 3.943 9.636 6.468 1.00 12.43 O ATOM 218 CG2 THR A 13 4.041 7.383 5.604 1.00 53.31 C ATOM 0 H THR A 13 4.654 8.997 9.258 1.00 51.45 H new ATOM 0 HA THR A 13 2.386 7.923 7.777 1.00 5.21 H new ATOM 0 HB THR A 13 5.333 8.232 7.076 1.00 54.02 H new ATOM 0 HG1 THR A 13 4.479 9.924 5.700 1.00 12.43 H new ATOM 0 HG21 THR A 13 4.640 7.731 4.763 1.00 53.31 H new ATOM 0 HG22 THR A 13 4.326 6.361 5.855 1.00 53.31 H new ATOM 0 HG23 THR A 13 2.986 7.409 5.333 1.00 53.31 H new ATOM 226 N TYR A 14 2.838 5.476 7.925 1.00 40.31 N ATOM 227 CA TYR A 14 3.016 4.045 8.144 1.00 64.33 C ATOM 228 C TYR A 14 2.940 3.279 6.826 1.00 32.53 C ATOM 229 O TYR A 14 2.261 3.699 5.888 1.00 41.03 O ATOM 230 CB TYR A 14 1.957 3.520 9.114 1.00 72.52 C ATOM 231 CG TYR A 14 2.404 3.522 10.558 1.00 3.21 C ATOM 232 CD1 TYR A 14 2.686 4.712 11.217 1.00 45.41 C ATOM 233 CD2 TYR A 14 2.547 2.333 11.264 1.00 45.53 C ATOM 234 CE1 TYR A 14 3.096 4.719 12.537 1.00 11.30 C ATOM 235 CE2 TYR A 14 2.955 2.331 12.584 1.00 52.02 C ATOM 236 CZ TYR A 14 3.230 3.525 13.215 1.00 62.14 C ATOM 237 OH TYR A 14 3.637 3.527 14.529 1.00 32.23 O ATOM 0 H TYR A 14 1.961 5.727 7.468 1.00 40.31 H new ATOM 0 HA TYR A 14 4.004 3.890 8.577 1.00 64.33 H new ATOM 0 HB2 TYR A 14 1.057 4.128 9.020 1.00 72.52 H new ATOM 0 HB3 TYR A 14 1.686 2.504 8.828 1.00 72.52 H new ATOM 0 HD1 TYR A 14 2.583 5.648 10.689 1.00 45.41 H new ATOM 0 HD2 TYR A 14 2.336 1.395 10.772 1.00 45.53 H new ATOM 0 HE1 TYR A 14 3.310 5.653 13.035 1.00 11.30 H new ATOM 0 HE2 TYR A 14 3.058 1.398 13.119 1.00 52.02 H new ATOM 0 HH TYR A 14 3.680 2.605 14.860 1.00 32.23 H new ATOM 247 N CYS A 15 3.638 2.151 6.764 1.00 61.20 N ATOM 248 CA CYS A 15 3.651 1.323 5.563 1.00 31.52 C ATOM 249 C CYS A 15 3.530 -0.156 5.921 1.00 31.34 C ATOM 250 O CYS A 15 4.044 -0.601 6.946 1.00 2.31 O ATOM 251 CB CYS A 15 4.935 1.564 4.767 1.00 42.25 C ATOM 252 SG CYS A 15 5.159 3.287 4.218 1.00 63.15 S ATOM 0 H CYS A 15 4.203 1.788 7.532 1.00 61.20 H new ATOM 0 HA CYS A 15 2.794 1.601 4.950 1.00 31.52 H new ATOM 0 HB2 CYS A 15 5.789 1.276 5.380 1.00 42.25 H new ATOM 0 HB3 CYS A 15 4.935 0.913 3.893 1.00 42.25 H new ATOM 257 N ARG A 16 2.847 -0.910 5.067 1.00 21.00 N ATOM 258 CA ARG A 16 2.657 -2.338 5.292 1.00 21.34 C ATOM 259 C ARG A 16 3.996 -3.035 5.525 1.00 31.24 C ATOM 260 O ARG A 16 4.092 -3.966 6.322 1.00 44.23 O ATOM 261 CB ARG A 16 1.940 -2.973 4.099 1.00 0.01 C ATOM 262 CG ARG A 16 2.505 -2.550 2.753 1.00 33.34 C ATOM 263 CD ARG A 16 2.316 -3.635 1.704 1.00 61.15 C ATOM 264 NE ARG A 16 3.341 -4.671 1.797 1.00 4.22 N ATOM 265 CZ ARG A 16 3.401 -5.721 0.985 1.00 51.31 C ATOM 266 NH1 ARG A 16 2.500 -5.873 0.024 1.00 71.24 N1+ ATOM 267 NH2 ARG A 16 4.363 -6.622 1.134 1.00 60.23 N ATOM 0 H ARG A 16 2.416 -0.556 4.213 1.00 21.00 H new ATOM 0 HA ARG A 16 2.043 -2.461 6.184 1.00 21.34 H new ATOM 0 HB2 ARG A 16 2.001 -4.058 4.185 1.00 0.01 H new ATOM 0 HB3 ARG A 16 0.883 -2.709 4.139 1.00 0.01 H new ATOM 0 HG2 ARG A 16 2.015 -1.634 2.423 1.00 33.34 H new ATOM 0 HG3 ARG A 16 3.566 -2.324 2.857 1.00 33.34 H new ATOM 0 HD2 ARG A 16 1.332 -4.087 1.824 1.00 61.15 H new ATOM 0 HD3 ARG A 16 2.342 -3.187 0.711 1.00 61.15 H new ATOM 0 HE ARG A 16 4.050 -4.584 2.525 1.00 4.22 H new ATOM 0 HH11 ARG A 16 1.758 -5.183 -0.093 1.00 71.24 H new ATOM 0 HH12 ARG A 16 2.549 -6.680 -0.598 1.00 71.24 H new ATOM 0 HH21 ARG A 16 5.058 -6.509 1.872 1.00 60.23 H new ATOM 0 HH22 ARG A 16 4.408 -7.428 0.510 1.00 60.23 H new ATOM 281 N GLY A 17 5.026 -2.574 4.822 1.00 63.25 N ATOM 282 CA GLY A 17 6.345 -3.165 4.965 1.00 42.35 C ATOM 283 C GLY A 17 6.827 -3.162 6.401 1.00 12.44 C ATOM 284 O GLY A 17 7.535 -4.075 6.828 1.00 52.12 O ATOM 0 H GLY A 17 4.971 -1.803 4.157 1.00 63.25 H new ATOM 0 HA2 GLY A 17 6.323 -4.190 4.594 1.00 42.35 H new ATOM 0 HA3 GLY A 17 7.055 -2.617 4.345 1.00 42.35 H new