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=-0.15) 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 0.894 2.990 1.750 1.00 34.35 N ATOM 16 CA CYS A 2 1.247 3.578 3.037 1.00 1.14 C ATOM 17 C CYS A 2 0.149 4.520 3.524 1.00 60.13 C ATOM 18 O CYS A 2 -0.366 5.337 2.761 1.00 12.51 O ATOM 19 CB CYS A 2 2.572 4.337 2.928 1.00 61.14 C ATOM 20 SG CYS A 2 3.989 3.292 2.463 1.00 52.14 S ATOM 0 HA CYS A 2 1.356 2.770 3.760 1.00 1.14 H new ATOM 0 HB2 CYS A 2 2.463 5.133 2.191 1.00 61.14 H new ATOM 0 HB3 CYS A 2 2.785 4.815 3.884 1.00 61.14 H new ATOM 25 N ARG A 3 -0.205 4.397 4.799 1.00 52.34 N ATOM 26 CA ARG A 3 -1.241 5.236 5.389 1.00 73.24 C ATOM 27 C ARG A 3 -0.698 6.012 6.585 1.00 10.03 C ATOM 28 O ARG A 3 0.160 5.523 7.317 1.00 43.24 O ATOM 29 CB ARG A 3 -2.434 4.379 5.822 1.00 1.31 C ATOM 30 CG ARG A 3 -2.051 3.211 6.717 1.00 53.03 C ATOM 31 CD ARG A 3 -3.267 2.625 7.417 1.00 44.14 C ATOM 32 NE ARG A 3 -2.947 1.390 8.128 1.00 1.12 N ATOM 33 CZ ARG A 3 -3.858 0.623 8.717 1.00 52.12 C ATOM 34 NH1 ARG A 3 -5.139 0.964 8.680 1.00 32.04 N1+ ATOM 35 NH2 ARG A 3 -3.488 -0.486 9.344 1.00 23.32 N ATOM 0 H ARG A 3 0.211 3.724 5.443 1.00 52.34 H new ATOM 0 HA ARG A 3 -1.569 5.950 4.634 1.00 73.24 H new ATOM 0 HB2 ARG A 3 -3.151 5.009 6.348 1.00 1.31 H new ATOM 0 HB3 ARG A 3 -2.937 3.996 4.934 1.00 1.31 H new ATOM 0 HG2 ARG A 3 -1.565 2.438 6.121 1.00 53.03 H new ATOM 0 HG3 ARG A 3 -1.326 3.543 7.461 1.00 53.03 H new ATOM 0 HD2 ARG A 3 -3.667 3.355 8.121 1.00 44.14 H new ATOM 0 HD3 ARG A 3 -4.048 2.429 6.683 1.00 44.14 H new ATOM 0 HE ARG A 3 -1.970 1.100 8.175 1.00 1.12 H new ATOM 0 HH11 ARG A 3 -5.426 1.816 8.199 1.00 32.04 H new ATOM 0 HH12 ARG A 3 -5.837 0.374 9.133 1.00 32.04 H new ATOM 0 HH21 ARG A 3 -2.503 -0.750 9.374 1.00 23.32 H new ATOM 0 HH22 ARG A 3 -4.188 -1.074 9.796 1.00 23.32 H new ATOM 49 N ARG A 4 -1.205 7.227 6.773 1.00 4.43 N ATOM 50 CA ARG A 4 -0.770 8.072 7.878 1.00 11.42 C ATOM 51 C ARG A 4 -1.682 7.898 9.089 1.00 42.31 C ATOM 52 O ARG A 4 -2.906 7.972 8.974 1.00 75.25 O ATOM 53 CB ARG A 4 -0.751 9.540 7.448 1.00 40.44 C ATOM 54 CG ARG A 4 0.278 10.379 8.188 1.00 14.52 C ATOM 55 CD ARG A 4 0.062 11.865 7.949 1.00 32.45 C ATOM 56 NE ARG A 4 0.425 12.259 6.590 1.00 33.32 N ATOM 57 CZ ARG A 4 -0.016 13.367 6.005 1.00 12.10 C ATOM 58 NH1 ARG A 4 -0.830 14.187 6.655 1.00 31.24 N1+ ATOM 59 NH2 ARG A 4 0.358 13.657 4.765 1.00 31.11 N ATOM 0 H ARG A 4 -1.916 7.647 6.175 1.00 4.43 H new ATOM 0 HA ARG A 4 0.239 7.769 8.158 1.00 11.42 H new ATOM 0 HB2 ARG A 4 -0.549 9.594 6.378 1.00 40.44 H new ATOM 0 HB3 ARG A 4 -1.740 9.969 7.608 1.00 40.44 H new ATOM 0 HG2 ARG A 4 0.220 10.169 9.256 1.00 14.52 H new ATOM 0 HG3 ARG A 4 1.280 10.099 7.862 1.00 14.52 H new ATOM 0 HD2 ARG A 4 -0.984 12.113 8.131 1.00 32.45 H new ATOM 0 HD3 ARG A 4 0.655 12.437 8.663 1.00 32.45 H new ATOM 0 HE ARG A 4 1.051 11.651 6.062 1.00 33.32 H new ATOM 0 HH11 ARG A 4 -1.120 13.968 7.608 1.00 31.24 H new ATOM 0 HH12 ARG A 4 -1.166 15.037 6.202 1.00 31.24 H new ATOM 0 HH21 ARG A 4 0.984 13.029 4.261 1.00 31.11 H new ATOM 0 HH22 ARG A 4 0.019 14.508 4.316 1.00 31.11 H new ATOM 73 N LEU A 5 -1.078 7.665 10.249 1.00 22.32 N ATOM 74 CA LEU A 5 -1.835 7.480 11.482 1.00 33.23 C ATOM 75 C LEU A 5 -1.601 8.639 12.446 1.00 72.14 C ATOM 76 O LEU A 5 -0.512 8.786 13.002 1.00 11.43 O ATOM 77 CB LEU A 5 -1.446 6.159 12.149 1.00 41.04 C ATOM 78 CG LEU A 5 -1.520 4.913 11.266 1.00 41.01 C ATOM 79 CD1 LEU A 5 -1.170 3.669 12.068 1.00 24.33 C ATOM 80 CD2 LEU A 5 -2.904 4.779 10.648 1.00 63.04 C ATOM 0 H LEU A 5 -0.066 7.600 10.362 1.00 22.32 H new ATOM 0 HA LEU A 5 -2.895 7.453 11.228 1.00 33.23 H new ATOM 0 HB2 LEU A 5 -0.428 6.252 12.527 1.00 41.04 H new ATOM 0 HB3 LEU A 5 -2.094 6.007 13.012 1.00 41.04 H new ATOM 0 HG LEU A 5 -0.793 5.018 10.461 1.00 41.01 H new ATOM 0 HD11 LEU A 5 -1.228 2.792 11.423 1.00 24.33 H new ATOM 0 HD12 LEU A 5 -0.158 3.763 12.462 1.00 24.33 H new ATOM 0 HD13 LEU A 5 -1.873 3.559 12.894 1.00 24.33 H new ATOM 0 HD21 LEU A 5 -2.938 3.887 10.023 1.00 63.04 H new ATOM 0 HD22 LEU A 5 -3.649 4.697 11.439 1.00 63.04 H new ATOM 0 HD23 LEU A 5 -3.117 5.657 10.039 1.00 63.04 H new ATOM 92 N CYS A 6 -2.629 9.458 12.639 1.00 74.14 N ATOM 93 CA CYS A 6 -2.536 10.603 13.537 1.00 74.53 C ATOM 94 C CYS A 6 -3.162 10.285 14.892 1.00 73.45 C ATOM 95 O CYS A 6 -4.293 9.803 14.967 1.00 1.44 O ATOM 96 CB CYS A 6 -3.226 11.820 12.917 1.00 44.15 C ATOM 97 SG CYS A 6 -2.513 12.349 11.327 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 -1.481 10.829 13.689 1.00 74.53 H new ATOM 0 HB2 CYS A 6 -4.282 11.591 12.771 1.00 44.15 H new ATOM 0 HB3 CYS A 6 -3.175 12.651 13.620 1.00 44.15 H new ATOM 102 N TYR A 7 -2.419 10.556 15.958 1.00 23.41 N ATOM 103 CA TYR A 7 -2.899 10.296 17.310 1.00 24.13 C ATOM 104 C TYR A 7 -2.204 11.205 18.320 1.00 11.14 C ATOM 105 O TYR A 7 -0.979 11.333 18.318 1.00 61.52 O ATOM 106 CB TYR A 7 -2.669 8.831 17.684 1.00 63.54 C ATOM 107 CG TYR A 7 -3.154 8.476 19.072 1.00 73.13 C ATOM 108 CD1 TYR A 7 -2.414 7.632 19.892 1.00 54.14 C ATOM 109 CD2 TYR A 7 -4.350 8.984 19.563 1.00 2.44 C ATOM 110 CE1 TYR A 7 -2.853 7.305 21.161 1.00 43.42 C ATOM 111 CE2 TYR A 7 -4.795 8.662 20.830 1.00 62.43 C ATOM 112 CZ TYR A 7 -4.044 7.823 21.625 1.00 2.21 C ATOM 113 OH TYR A 7 -4.485 7.500 22.887 1.00 53.23 O ATOM 0 H TYR A 7 -1.482 10.956 15.913 1.00 23.41 H new ATOM 0 HA TYR A 7 -3.968 10.506 17.334 1.00 24.13 H new ATOM 0 HB2 TYR A 7 -3.176 8.196 16.958 1.00 63.54 H new ATOM 0 HB3 TYR A 7 -1.604 8.610 17.613 1.00 63.54 H new ATOM 0 HD1 TYR A 7 -1.481 7.225 19.532 1.00 54.14 H new ATOM 0 HD2 TYR A 7 -4.942 9.642 18.944 1.00 2.44 H new ATOM 0 HE1 TYR A 7 -2.267 6.648 21.786 1.00 43.42 H new ATOM 0 HE2 TYR A 7 -5.727 9.066 21.196 1.00 62.43 H new ATOM 0 HH TYR A 7 -5.339 7.948 23.060 1.00 53.23 H new ATOM 123 N LYS A 8 -2.994 11.835 19.182 1.00 41.53 N ATOM 124 CA LYS A 8 -2.458 12.731 20.199 1.00 63.51 C ATOM 125 C LYS A 8 -1.806 13.952 19.559 1.00 70.33 C ATOM 126 O LYS A 8 -0.622 14.217 19.770 1.00 3.23 O ATOM 127 CB LYS A 8 -1.439 11.994 21.071 1.00 13.03 C ATOM 128 CG LYS A 8 -1.911 10.626 21.532 1.00 4.42 C ATOM 129 CD LYS A 8 -1.427 10.314 22.938 1.00 55.04 C ATOM 130 CE LYS A 8 -2.316 10.961 23.989 1.00 12.35 C ATOM 131 NZ LYS A 8 -1.775 10.775 25.364 1.00 34.54 N1+ ATOM 0 H LYS A 8 -4.010 11.741 19.196 1.00 41.53 H new ATOM 0 HA LYS A 8 -3.285 13.068 20.823 1.00 63.51 H new ATOM 0 HB2 LYS A 8 -0.510 11.880 20.512 1.00 13.03 H new ATOM 0 HB3 LYS A 8 -1.212 12.605 21.945 1.00 13.03 H new ATOM 0 HG2 LYS A 8 -3.000 10.587 21.504 1.00 4.42 H new ATOM 0 HG3 LYS A 8 -1.547 9.863 20.843 1.00 4.42 H new ATOM 0 HD2 LYS A 8 -1.411 9.234 23.088 1.00 55.04 H new ATOM 0 HD3 LYS A 8 -0.403 10.667 23.058 1.00 55.04 H new ATOM 0 HE2 LYS A 8 -2.412 12.026 23.778 1.00 12.35 H new ATOM 0 HE3 LYS A 8 -3.317 10.533 23.932 1.00 12.35 H new ATOM 0 HZ1 LYS A 8 -2.409 11.230 26.051 1.00 34.54 H new ATOM 0 HZ2 LYS A 8 -1.707 9.759 25.576 1.00 34.54 H new ATOM 0 HZ3 LYS A 8 -0.830 11.206 25.427 1.00 34.54 H new ATOM 145 N GLN A 9 -2.585 14.693 18.777 1.00 54.14 N ATOM 146 CA GLN A 9 -2.081 15.886 18.107 1.00 51.01 C ATOM 147 C GLN A 9 -0.783 15.587 17.365 1.00 1.21 C ATOM 148 O GLN A 9 0.103 16.437 17.278 1.00 11.21 O ATOM 149 CB GLN A 9 -1.856 17.009 19.122 1.00 42.33 C ATOM 150 CG GLN A 9 -2.986 17.156 20.127 1.00 4.11 C ATOM 151 CD GLN A 9 -3.007 18.522 20.786 1.00 52.13 C ATOM 152 OE1 GLN A 9 -1.960 19.117 21.039 1.00 42.25 O ATOM 153 NE2 GLN A 9 -4.203 19.026 21.066 1.00 70.13 N ATOM 0 H GLN A 9 -3.567 14.488 18.592 1.00 54.14 H new ATOM 0 HA GLN A 9 -2.827 16.207 17.380 1.00 51.01 H new ATOM 0 HB2 GLN A 9 -0.926 16.821 19.659 1.00 42.33 H new ATOM 0 HB3 GLN A 9 -1.731 17.951 18.588 1.00 42.33 H new ATOM 0 HG2 GLN A 9 -3.938 16.984 19.625 1.00 4.11 H new ATOM 0 HG3 GLN A 9 -2.887 16.388 20.894 1.00 4.11 H new ATOM 0 HE21 GLN A 9 -5.045 18.497 20.838 1.00 70.13 H new ATOM 0 HE22 GLN A 9 -4.280 19.942 21.509 1.00 70.13 H new ATOM 162 N ARG A 10 -0.679 14.374 16.832 1.00 53.34 N ATOM 163 CA ARG A 10 0.513 13.963 16.098 1.00 21.05 C ATOM 164 C ARG A 10 0.134 13.241 14.808 1.00 24.53 C ATOM 165 O ARG A 10 -0.987 12.752 14.664 1.00 72.10 O ATOM 166 CB ARG A 10 1.384 13.054 16.967 1.00 1.15 C ATOM 167 CG ARG A 10 1.805 13.689 18.282 1.00 61.15 C ATOM 168 CD ARG A 10 3.310 13.606 18.484 1.00 71.54 C ATOM 169 NE ARG A 10 4.037 14.459 17.547 1.00 44.34 N ATOM 170 CZ ARG A 10 4.069 15.785 17.634 1.00 53.30 C ATOM 171 NH1 ARG A 10 3.419 16.405 18.609 1.00 40.00 N1+ ATOM 172 NH2 ARG A 10 4.751 16.493 16.744 1.00 3.33 N ATOM 0 H ARG A 10 -1.404 13.659 16.894 1.00 53.34 H new ATOM 0 HA ARG A 10 1.078 14.859 15.840 1.00 21.05 H new ATOM 0 HB2 ARG A 10 0.838 12.134 17.176 1.00 1.15 H new ATOM 0 HB3 ARG A 10 2.276 12.775 16.406 1.00 1.15 H new ATOM 0 HG2 ARG A 10 1.491 14.733 18.300 1.00 61.15 H new ATOM 0 HG3 ARG A 10 1.298 13.189 19.107 1.00 61.15 H new ATOM 0 HD2 ARG A 10 3.555 13.898 19.505 1.00 71.54 H new ATOM 0 HD3 ARG A 10 3.636 12.573 18.361 1.00 71.54 H new ATOM 0 HE ARG A 10 4.548 14.013 16.785 1.00 44.34 H new ATOM 0 HH11 ARG A 10 2.892 15.864 19.295 1.00 40.00 H new ATOM 0 HH12 ARG A 10 3.446 17.423 18.673 1.00 40.00 H new ATOM 0 HH21 ARG A 10 5.252 16.020 15.992 1.00 3.33 H new ATOM 0 HH22 ARG A 10 4.775 17.510 16.812 1.00 3.33 H new ATOM 186 N CYS A 11 1.076 13.178 13.874 1.00 24.11 N ATOM 187 CA CYS A 11 0.842 12.518 12.595 1.00 74.44 C ATOM 188 C CYS A 11 2.113 11.840 12.093 1.00 73.45 C ATOM 189 O CYS A 11 3.173 12.462 12.017 1.00 10.15 O ATOM 190 CB CYS A 11 0.346 13.527 11.559 1.00 45.33 C ATOM 191 SG CYS A 11 -1.386 14.044 11.794 1.00 15.22 S ATOM 0 H CYS A 11 2.009 13.576 13.978 1.00 24.11 H new ATOM 0 HA CYS A 11 0.078 11.755 12.743 1.00 74.44 H new ATOM 0 HB2 CYS A 11 0.985 14.409 11.592 1.00 45.33 H new ATOM 0 HB3 CYS A 11 0.453 13.093 10.565 1.00 45.33 H new ATOM 196 N VAL A 12 2.000 10.561 11.749 1.00 3.14 N ATOM 197 CA VAL A 12 3.139 9.798 11.253 1.00 1.24 C ATOM 198 C VAL A 12 2.740 8.920 10.073 1.00 2.14 C ATOM 199 O VAL A 12 1.589 8.497 9.959 1.00 74.23 O ATOM 200 CB VAL A 12 3.745 8.911 12.356 1.00 11.21 C ATOM 201 CG1 VAL A 12 4.633 9.734 13.277 1.00 12.12 C ATOM 202 CG2 VAL A 12 2.644 8.216 13.145 1.00 10.21 C ATOM 0 H VAL A 12 1.130 10.031 11.805 1.00 3.14 H new ATOM 0 HA VAL A 12 3.886 10.522 10.928 1.00 1.24 H new ATOM 0 HB VAL A 12 4.362 8.146 11.884 1.00 11.21 H new ATOM 0 HG11 VAL A 12 5.052 9.090 14.050 1.00 12.12 H new ATOM 0 HG12 VAL A 12 5.442 10.181 12.699 1.00 12.12 H new ATOM 0 HG13 VAL A 12 4.042 10.522 13.743 1.00 12.12 H new ATOM 0 HG21 VAL A 12 3.090 7.593 13.920 1.00 10.21 H new ATOM 0 HG22 VAL A 12 1.999 8.964 13.606 1.00 10.21 H new ATOM 0 HG23 VAL A 12 2.053 7.592 12.474 1.00 10.21 H new ATOM 212 N THR A 13 3.699 8.649 9.192 1.00 51.45 N ATOM 213 CA THR A 13 3.448 7.823 8.018 1.00 5.21 C ATOM 214 C THR A 13 3.762 6.358 8.301 1.00 34.22 C ATOM 215 O THR A 13 4.814 6.032 8.851 1.00 63.31 O ATOM 216 CB THR A 13 4.285 8.291 6.812 1.00 54.02 C ATOM 217 OG1 THR A 13 3.947 9.642 6.478 1.00 12.43 O ATOM 218 CG2 THR A 13 4.049 7.391 5.609 1.00 53.31 C ATOM 0 H THR A 13 4.657 8.990 9.270 1.00 51.45 H new ATOM 0 HA THR A 13 2.390 7.927 7.779 1.00 5.21 H new ATOM 0 HB THR A 13 5.339 8.237 7.084 1.00 54.02 H new ATOM 0 HG1 THR A 13 4.484 9.934 5.712 1.00 12.43 H new ATOM 0 HG21 THR A 13 4.650 7.741 4.770 1.00 53.31 H new ATOM 0 HG22 THR A 13 4.333 6.369 5.858 1.00 53.31 H new ATOM 0 HG23 THR A 13 2.994 7.418 5.336 1.00 53.31 H new ATOM 226 N TYR A 14 2.842 5.478 7.921 1.00 40.31 N ATOM 227 CA TYR A 14 3.020 4.046 8.136 1.00 64.33 C ATOM 228 C TYR A 14 2.943 3.284 6.816 1.00 32.53 C ATOM 229 O TYR A 14 2.258 3.702 5.883 1.00 41.03 O ATOM 230 CB TYR A 14 1.961 3.519 9.105 1.00 72.52 C ATOM 231 CG TYR A 14 2.406 3.526 10.550 1.00 3.21 C ATOM 232 CD1 TYR A 14 2.665 4.720 11.212 1.00 45.41 C ATOM 233 CD2 TYR A 14 2.566 2.339 11.255 1.00 45.53 C ATOM 234 CE1 TYR A 14 3.072 4.731 12.532 1.00 11.30 C ATOM 235 CE2 TYR A 14 2.970 2.340 12.575 1.00 52.02 C ATOM 236 CZ TYR A 14 3.223 3.539 13.209 1.00 62.14 C ATOM 237 OH TYR A 14 3.626 3.547 14.525 1.00 32.23 O ATOM 0 H TYR A 14 1.966 5.730 7.463 1.00 40.31 H new ATOM 0 HA TYR A 14 4.008 3.889 8.568 1.00 64.33 H new ATOM 0 HB2 TYR A 14 1.059 4.123 9.008 1.00 72.52 H new ATOM 0 HB3 TYR A 14 1.695 2.501 8.820 1.00 72.52 H new ATOM 0 HD1 TYR A 14 2.546 5.655 10.685 1.00 45.41 H new ATOM 0 HD2 TYR A 14 2.371 1.399 10.761 1.00 45.53 H new ATOM 0 HE1 TYR A 14 3.271 5.668 13.031 1.00 11.30 H new ATOM 0 HE2 TYR A 14 3.087 1.408 13.108 1.00 52.02 H new ATOM 0 HH TYR A 14 3.682 2.626 14.855 1.00 32.23 H new ATOM 247 N CYS A 15 3.652 2.162 6.747 1.00 61.20 N ATOM 248 CA CYS A 15 3.665 1.339 5.543 1.00 31.52 C ATOM 249 C CYS A 15 3.556 -0.142 5.896 1.00 31.34 C ATOM 250 O CYS A 15 4.089 -0.589 6.911 1.00 2.31 O ATOM 251 CB CYS A 15 4.943 1.591 4.742 1.00 42.25 C ATOM 252 SG CYS A 15 5.156 3.320 4.208 1.00 63.15 S ATOM 0 H CYS A 15 4.225 1.802 7.510 1.00 61.20 H new ATOM 0 HA CYS A 15 2.803 1.614 4.935 1.00 31.52 H new ATOM 0 HB2 CYS A 15 5.802 1.300 5.347 1.00 42.25 H new ATOM 0 HB3 CYS A 15 4.941 0.948 3.862 1.00 42.25 H new ATOM 257 N ARG A 16 2.863 -0.897 5.050 1.00 21.00 N ATOM 258 CA ARG A 16 2.685 -2.326 5.271 1.00 21.34 C ATOM 259 C ARG A 16 4.029 -3.017 5.477 1.00 31.24 C ATOM 260 O ARG A 16 4.143 -3.951 6.270 1.00 44.23 O ATOM 261 CB ARG A 16 1.949 -2.960 4.089 1.00 0.01 C ATOM 262 CG ARG A 16 2.489 -2.529 2.734 1.00 33.34 C ATOM 263 CD ARG A 16 2.282 -3.608 1.683 1.00 61.15 C ATOM 264 NE ARG A 16 2.908 -3.260 0.411 1.00 4.22 N ATOM 265 CZ ARG A 16 2.825 -4.014 -0.680 1.00 51.31 C ATOM 266 NH1 ARG A 16 2.145 -5.151 -0.653 1.00 71.24 N1+ ATOM 267 NH2 ARG A 16 3.422 -3.629 -1.801 1.00 60.23 N ATOM 0 H ARG A 16 2.416 -0.542 4.205 1.00 21.00 H new ATOM 0 HA ARG A 16 2.088 -2.456 6.174 1.00 21.34 H new ATOM 0 HB2 ARG A 16 2.016 -4.045 4.169 1.00 0.01 H new ATOM 0 HB3 ARG A 16 0.892 -2.701 4.149 1.00 0.01 H new ATOM 0 HG2 ARG A 16 1.992 -1.612 2.418 1.00 33.34 H new ATOM 0 HG3 ARG A 16 3.552 -2.302 2.820 1.00 33.34 H new ATOM 0 HD2 ARG A 16 2.695 -4.550 2.044 1.00 61.15 H new ATOM 0 HD3 ARG A 16 1.214 -3.765 1.530 1.00 61.15 H new ATOM 0 HE ARG A 16 3.438 -2.390 0.357 1.00 4.22 H new ATOM 0 HH11 ARG A 16 1.684 -5.449 0.207 1.00 71.24 H new ATOM 0 HH12 ARG A 16 2.083 -5.728 -1.492 1.00 71.24 H new ATOM 0 HH21 ARG A 16 3.945 -2.754 -1.826 1.00 60.23 H new ATOM 0 HH22 ARG A 16 3.358 -4.208 -2.638 1.00 60.23 H new ATOM 281 N GLY A 17 5.044 -2.551 4.757 1.00 63.25 N ATOM 282 CA GLY A 17 6.367 -3.136 4.874 1.00 42.35 C ATOM 283 C GLY A 17 7.217 -2.443 5.920 1.00 12.44 C ATOM 284 O GLY A 17 8.316 -1.971 5.625 1.00 52.12 O ATOM 0 H GLY A 17 4.974 -1.779 4.094 1.00 63.25 H new ATOM 0 HA2 GLY A 17 6.273 -4.192 5.128 1.00 42.35 H new ATOM 0 HA3 GLY A 17 6.870 -3.084 3.909 1.00 42.35 H new